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36 * Note: this file was generated by the GROMACS sse2_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_sse2_double.h"
48 #include "kernelutil_x86_sse2_double.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwLJ_GeomW3P1_VF_sse2_double
52 * Electrostatics interaction: Coulomb
53 * VdW interaction: LennardJones
54 * Geometry: Water3-Particle
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecCoul_VdwLJ_GeomW3P1_VF_sse2_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);
99 __m128d dummy_mask,cutoff_mask;
100 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
101 __m128d one = _mm_set1_pd(1.0);
102 __m128d two = _mm_set1_pd(2.0);
108 jindex = nlist->jindex;
110 shiftidx = nlist->shift;
112 shiftvec = fr->shift_vec[0];
113 fshift = fr->fshift[0];
114 facel = _mm_set1_pd(fr->epsfac);
115 charge = mdatoms->chargeA;
116 nvdwtype = fr->ntype;
118 vdwtype = mdatoms->typeA;
120 /* Setup water-specific parameters */
121 inr = nlist->iinr[0];
122 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
123 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
124 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
125 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
127 /* Avoid stupid compiler warnings */
135 /* Start outer loop over neighborlists */
136 for(iidx=0; iidx<nri; iidx++)
138 /* Load shift vector for this list */
139 i_shift_offset = DIM*shiftidx[iidx];
141 /* Load limits for loop over neighbors */
142 j_index_start = jindex[iidx];
143 j_index_end = jindex[iidx+1];
145 /* Get outer coordinate index */
147 i_coord_offset = DIM*inr;
149 /* Load i particle coords and add shift vector */
150 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
151 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
153 fix0 = _mm_setzero_pd();
154 fiy0 = _mm_setzero_pd();
155 fiz0 = _mm_setzero_pd();
156 fix1 = _mm_setzero_pd();
157 fiy1 = _mm_setzero_pd();
158 fiz1 = _mm_setzero_pd();
159 fix2 = _mm_setzero_pd();
160 fiy2 = _mm_setzero_pd();
161 fiz2 = _mm_setzero_pd();
163 /* Reset potential sums */
164 velecsum = _mm_setzero_pd();
165 vvdwsum = _mm_setzero_pd();
167 /* Start inner kernel loop */
168 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
171 /* Get j neighbor index, and coordinate index */
174 j_coord_offsetA = DIM*jnrA;
175 j_coord_offsetB = DIM*jnrB;
177 /* load j atom coordinates */
178 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
181 /* Calculate displacement vector */
182 dx00 = _mm_sub_pd(ix0,jx0);
183 dy00 = _mm_sub_pd(iy0,jy0);
184 dz00 = _mm_sub_pd(iz0,jz0);
185 dx10 = _mm_sub_pd(ix1,jx0);
186 dy10 = _mm_sub_pd(iy1,jy0);
187 dz10 = _mm_sub_pd(iz1,jz0);
188 dx20 = _mm_sub_pd(ix2,jx0);
189 dy20 = _mm_sub_pd(iy2,jy0);
190 dz20 = _mm_sub_pd(iz2,jz0);
192 /* Calculate squared distance and things based on it */
193 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
194 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
195 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
197 rinv00 = gmx_mm_invsqrt_pd(rsq00);
198 rinv10 = gmx_mm_invsqrt_pd(rsq10);
199 rinv20 = gmx_mm_invsqrt_pd(rsq20);
201 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
202 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
203 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
205 /* Load parameters for j particles */
206 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
207 vdwjidx0A = 2*vdwtype[jnrA+0];
208 vdwjidx0B = 2*vdwtype[jnrB+0];
210 fjx0 = _mm_setzero_pd();
211 fjy0 = _mm_setzero_pd();
212 fjz0 = _mm_setzero_pd();
214 /**************************
215 * CALCULATE INTERACTIONS *
216 **************************/
218 /* Compute parameters for interactions between i and j atoms */
219 qq00 = _mm_mul_pd(iq0,jq0);
220 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
221 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
223 /* COULOMB ELECTROSTATICS */
224 velec = _mm_mul_pd(qq00,rinv00);
225 felec = _mm_mul_pd(velec,rinvsq00);
227 /* LENNARD-JONES DISPERSION/REPULSION */
229 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
230 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
231 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
232 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
233 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
235 /* Update potential sum for this i atom from the interaction with this j atom. */
236 velecsum = _mm_add_pd(velecsum,velec);
237 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
239 fscal = _mm_add_pd(felec,fvdw);
241 /* Calculate temporary vectorial force */
242 tx = _mm_mul_pd(fscal,dx00);
243 ty = _mm_mul_pd(fscal,dy00);
244 tz = _mm_mul_pd(fscal,dz00);
246 /* Update vectorial force */
247 fix0 = _mm_add_pd(fix0,tx);
248 fiy0 = _mm_add_pd(fiy0,ty);
249 fiz0 = _mm_add_pd(fiz0,tz);
251 fjx0 = _mm_add_pd(fjx0,tx);
252 fjy0 = _mm_add_pd(fjy0,ty);
253 fjz0 = _mm_add_pd(fjz0,tz);
255 /**************************
256 * CALCULATE INTERACTIONS *
257 **************************/
259 /* Compute parameters for interactions between i and j atoms */
260 qq10 = _mm_mul_pd(iq1,jq0);
262 /* COULOMB ELECTROSTATICS */
263 velec = _mm_mul_pd(qq10,rinv10);
264 felec = _mm_mul_pd(velec,rinvsq10);
266 /* Update potential sum for this i atom from the interaction with this j atom. */
267 velecsum = _mm_add_pd(velecsum,velec);
271 /* Calculate temporary vectorial force */
272 tx = _mm_mul_pd(fscal,dx10);
273 ty = _mm_mul_pd(fscal,dy10);
274 tz = _mm_mul_pd(fscal,dz10);
276 /* Update vectorial force */
277 fix1 = _mm_add_pd(fix1,tx);
278 fiy1 = _mm_add_pd(fiy1,ty);
279 fiz1 = _mm_add_pd(fiz1,tz);
281 fjx0 = _mm_add_pd(fjx0,tx);
282 fjy0 = _mm_add_pd(fjy0,ty);
283 fjz0 = _mm_add_pd(fjz0,tz);
285 /**************************
286 * CALCULATE INTERACTIONS *
287 **************************/
289 /* Compute parameters for interactions between i and j atoms */
290 qq20 = _mm_mul_pd(iq2,jq0);
292 /* COULOMB ELECTROSTATICS */
293 velec = _mm_mul_pd(qq20,rinv20);
294 felec = _mm_mul_pd(velec,rinvsq20);
296 /* Update potential sum for this i atom from the interaction with this j atom. */
297 velecsum = _mm_add_pd(velecsum,velec);
301 /* Calculate temporary vectorial force */
302 tx = _mm_mul_pd(fscal,dx20);
303 ty = _mm_mul_pd(fscal,dy20);
304 tz = _mm_mul_pd(fscal,dz20);
306 /* Update vectorial force */
307 fix2 = _mm_add_pd(fix2,tx);
308 fiy2 = _mm_add_pd(fiy2,ty);
309 fiz2 = _mm_add_pd(fiz2,tz);
311 fjx0 = _mm_add_pd(fjx0,tx);
312 fjy0 = _mm_add_pd(fjy0,ty);
313 fjz0 = _mm_add_pd(fjz0,tz);
315 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
317 /* Inner loop uses 99 flops */
324 j_coord_offsetA = DIM*jnrA;
326 /* load j atom coordinates */
327 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
330 /* Calculate displacement vector */
331 dx00 = _mm_sub_pd(ix0,jx0);
332 dy00 = _mm_sub_pd(iy0,jy0);
333 dz00 = _mm_sub_pd(iz0,jz0);
334 dx10 = _mm_sub_pd(ix1,jx0);
335 dy10 = _mm_sub_pd(iy1,jy0);
336 dz10 = _mm_sub_pd(iz1,jz0);
337 dx20 = _mm_sub_pd(ix2,jx0);
338 dy20 = _mm_sub_pd(iy2,jy0);
339 dz20 = _mm_sub_pd(iz2,jz0);
341 /* Calculate squared distance and things based on it */
342 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
343 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
344 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
346 rinv00 = gmx_mm_invsqrt_pd(rsq00);
347 rinv10 = gmx_mm_invsqrt_pd(rsq10);
348 rinv20 = gmx_mm_invsqrt_pd(rsq20);
350 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
351 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
352 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
354 /* Load parameters for j particles */
355 jq0 = _mm_load_sd(charge+jnrA+0);
356 vdwjidx0A = 2*vdwtype[jnrA+0];
358 fjx0 = _mm_setzero_pd();
359 fjy0 = _mm_setzero_pd();
360 fjz0 = _mm_setzero_pd();
362 /**************************
363 * CALCULATE INTERACTIONS *
364 **************************/
366 /* Compute parameters for interactions between i and j atoms */
367 qq00 = _mm_mul_pd(iq0,jq0);
368 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
370 /* COULOMB ELECTROSTATICS */
371 velec = _mm_mul_pd(qq00,rinv00);
372 felec = _mm_mul_pd(velec,rinvsq00);
374 /* LENNARD-JONES DISPERSION/REPULSION */
376 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
377 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
378 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
379 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
380 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
382 /* Update potential sum for this i atom from the interaction with this j atom. */
383 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
384 velecsum = _mm_add_pd(velecsum,velec);
385 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
386 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
388 fscal = _mm_add_pd(felec,fvdw);
390 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
392 /* Calculate temporary vectorial force */
393 tx = _mm_mul_pd(fscal,dx00);
394 ty = _mm_mul_pd(fscal,dy00);
395 tz = _mm_mul_pd(fscal,dz00);
397 /* Update vectorial force */
398 fix0 = _mm_add_pd(fix0,tx);
399 fiy0 = _mm_add_pd(fiy0,ty);
400 fiz0 = _mm_add_pd(fiz0,tz);
402 fjx0 = _mm_add_pd(fjx0,tx);
403 fjy0 = _mm_add_pd(fjy0,ty);
404 fjz0 = _mm_add_pd(fjz0,tz);
406 /**************************
407 * CALCULATE INTERACTIONS *
408 **************************/
410 /* Compute parameters for interactions between i and j atoms */
411 qq10 = _mm_mul_pd(iq1,jq0);
413 /* COULOMB ELECTROSTATICS */
414 velec = _mm_mul_pd(qq10,rinv10);
415 felec = _mm_mul_pd(velec,rinvsq10);
417 /* Update potential sum for this i atom from the interaction with this j atom. */
418 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
419 velecsum = _mm_add_pd(velecsum,velec);
423 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
425 /* Calculate temporary vectorial force */
426 tx = _mm_mul_pd(fscal,dx10);
427 ty = _mm_mul_pd(fscal,dy10);
428 tz = _mm_mul_pd(fscal,dz10);
430 /* Update vectorial force */
431 fix1 = _mm_add_pd(fix1,tx);
432 fiy1 = _mm_add_pd(fiy1,ty);
433 fiz1 = _mm_add_pd(fiz1,tz);
435 fjx0 = _mm_add_pd(fjx0,tx);
436 fjy0 = _mm_add_pd(fjy0,ty);
437 fjz0 = _mm_add_pd(fjz0,tz);
439 /**************************
440 * CALCULATE INTERACTIONS *
441 **************************/
443 /* Compute parameters for interactions between i and j atoms */
444 qq20 = _mm_mul_pd(iq2,jq0);
446 /* COULOMB ELECTROSTATICS */
447 velec = _mm_mul_pd(qq20,rinv20);
448 felec = _mm_mul_pd(velec,rinvsq20);
450 /* Update potential sum for this i atom from the interaction with this j atom. */
451 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
452 velecsum = _mm_add_pd(velecsum,velec);
456 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
458 /* Calculate temporary vectorial force */
459 tx = _mm_mul_pd(fscal,dx20);
460 ty = _mm_mul_pd(fscal,dy20);
461 tz = _mm_mul_pd(fscal,dz20);
463 /* Update vectorial force */
464 fix2 = _mm_add_pd(fix2,tx);
465 fiy2 = _mm_add_pd(fiy2,ty);
466 fiz2 = _mm_add_pd(fiz2,tz);
468 fjx0 = _mm_add_pd(fjx0,tx);
469 fjy0 = _mm_add_pd(fjy0,ty);
470 fjz0 = _mm_add_pd(fjz0,tz);
472 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
474 /* Inner loop uses 99 flops */
477 /* End of innermost loop */
479 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
480 f+i_coord_offset,fshift+i_shift_offset);
483 /* Update potential energies */
484 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
485 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
487 /* Increment number of inner iterations */
488 inneriter += j_index_end - j_index_start;
490 /* Outer loop uses 20 flops */
493 /* Increment number of outer iterations */
496 /* Update outer/inner flops */
498 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*99);
501 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwLJ_GeomW3P1_F_sse2_double
502 * Electrostatics interaction: Coulomb
503 * VdW interaction: LennardJones
504 * Geometry: Water3-Particle
505 * Calculate force/pot: Force
508 nb_kernel_ElecCoul_VdwLJ_GeomW3P1_F_sse2_double
509 (t_nblist * gmx_restrict nlist,
510 rvec * gmx_restrict xx,
511 rvec * gmx_restrict ff,
512 t_forcerec * gmx_restrict fr,
513 t_mdatoms * gmx_restrict mdatoms,
514 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
515 t_nrnb * gmx_restrict nrnb)
517 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
518 * just 0 for non-waters.
519 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
520 * jnr indices corresponding to data put in the four positions in the SIMD register.
522 int i_shift_offset,i_coord_offset,outeriter,inneriter;
523 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
525 int j_coord_offsetA,j_coord_offsetB;
526 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
528 real *shiftvec,*fshift,*x,*f;
529 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
531 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
533 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
535 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
536 int vdwjidx0A,vdwjidx0B;
537 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
538 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
539 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
540 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
541 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
544 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
547 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
548 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
549 __m128d dummy_mask,cutoff_mask;
550 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
551 __m128d one = _mm_set1_pd(1.0);
552 __m128d two = _mm_set1_pd(2.0);
558 jindex = nlist->jindex;
560 shiftidx = nlist->shift;
562 shiftvec = fr->shift_vec[0];
563 fshift = fr->fshift[0];
564 facel = _mm_set1_pd(fr->epsfac);
565 charge = mdatoms->chargeA;
566 nvdwtype = fr->ntype;
568 vdwtype = mdatoms->typeA;
570 /* Setup water-specific parameters */
571 inr = nlist->iinr[0];
572 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
573 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
574 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
575 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
577 /* Avoid stupid compiler warnings */
585 /* Start outer loop over neighborlists */
586 for(iidx=0; iidx<nri; iidx++)
588 /* Load shift vector for this list */
589 i_shift_offset = DIM*shiftidx[iidx];
591 /* Load limits for loop over neighbors */
592 j_index_start = jindex[iidx];
593 j_index_end = jindex[iidx+1];
595 /* Get outer coordinate index */
597 i_coord_offset = DIM*inr;
599 /* Load i particle coords and add shift vector */
600 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
601 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
603 fix0 = _mm_setzero_pd();
604 fiy0 = _mm_setzero_pd();
605 fiz0 = _mm_setzero_pd();
606 fix1 = _mm_setzero_pd();
607 fiy1 = _mm_setzero_pd();
608 fiz1 = _mm_setzero_pd();
609 fix2 = _mm_setzero_pd();
610 fiy2 = _mm_setzero_pd();
611 fiz2 = _mm_setzero_pd();
613 /* Start inner kernel loop */
614 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
617 /* Get j neighbor index, and coordinate index */
620 j_coord_offsetA = DIM*jnrA;
621 j_coord_offsetB = DIM*jnrB;
623 /* load j atom coordinates */
624 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
627 /* Calculate displacement vector */
628 dx00 = _mm_sub_pd(ix0,jx0);
629 dy00 = _mm_sub_pd(iy0,jy0);
630 dz00 = _mm_sub_pd(iz0,jz0);
631 dx10 = _mm_sub_pd(ix1,jx0);
632 dy10 = _mm_sub_pd(iy1,jy0);
633 dz10 = _mm_sub_pd(iz1,jz0);
634 dx20 = _mm_sub_pd(ix2,jx0);
635 dy20 = _mm_sub_pd(iy2,jy0);
636 dz20 = _mm_sub_pd(iz2,jz0);
638 /* Calculate squared distance and things based on it */
639 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
640 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
641 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
643 rinv00 = gmx_mm_invsqrt_pd(rsq00);
644 rinv10 = gmx_mm_invsqrt_pd(rsq10);
645 rinv20 = gmx_mm_invsqrt_pd(rsq20);
647 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
648 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
649 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
651 /* Load parameters for j particles */
652 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
653 vdwjidx0A = 2*vdwtype[jnrA+0];
654 vdwjidx0B = 2*vdwtype[jnrB+0];
656 fjx0 = _mm_setzero_pd();
657 fjy0 = _mm_setzero_pd();
658 fjz0 = _mm_setzero_pd();
660 /**************************
661 * CALCULATE INTERACTIONS *
662 **************************/
664 /* Compute parameters for interactions between i and j atoms */
665 qq00 = _mm_mul_pd(iq0,jq0);
666 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
667 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
669 /* COULOMB ELECTROSTATICS */
670 velec = _mm_mul_pd(qq00,rinv00);
671 felec = _mm_mul_pd(velec,rinvsq00);
673 /* LENNARD-JONES DISPERSION/REPULSION */
675 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
676 fvdw = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
678 fscal = _mm_add_pd(felec,fvdw);
680 /* Calculate temporary vectorial force */
681 tx = _mm_mul_pd(fscal,dx00);
682 ty = _mm_mul_pd(fscal,dy00);
683 tz = _mm_mul_pd(fscal,dz00);
685 /* Update vectorial force */
686 fix0 = _mm_add_pd(fix0,tx);
687 fiy0 = _mm_add_pd(fiy0,ty);
688 fiz0 = _mm_add_pd(fiz0,tz);
690 fjx0 = _mm_add_pd(fjx0,tx);
691 fjy0 = _mm_add_pd(fjy0,ty);
692 fjz0 = _mm_add_pd(fjz0,tz);
694 /**************************
695 * CALCULATE INTERACTIONS *
696 **************************/
698 /* Compute parameters for interactions between i and j atoms */
699 qq10 = _mm_mul_pd(iq1,jq0);
701 /* COULOMB ELECTROSTATICS */
702 velec = _mm_mul_pd(qq10,rinv10);
703 felec = _mm_mul_pd(velec,rinvsq10);
707 /* Calculate temporary vectorial force */
708 tx = _mm_mul_pd(fscal,dx10);
709 ty = _mm_mul_pd(fscal,dy10);
710 tz = _mm_mul_pd(fscal,dz10);
712 /* Update vectorial force */
713 fix1 = _mm_add_pd(fix1,tx);
714 fiy1 = _mm_add_pd(fiy1,ty);
715 fiz1 = _mm_add_pd(fiz1,tz);
717 fjx0 = _mm_add_pd(fjx0,tx);
718 fjy0 = _mm_add_pd(fjy0,ty);
719 fjz0 = _mm_add_pd(fjz0,tz);
721 /**************************
722 * CALCULATE INTERACTIONS *
723 **************************/
725 /* Compute parameters for interactions between i and j atoms */
726 qq20 = _mm_mul_pd(iq2,jq0);
728 /* COULOMB ELECTROSTATICS */
729 velec = _mm_mul_pd(qq20,rinv20);
730 felec = _mm_mul_pd(velec,rinvsq20);
734 /* Calculate temporary vectorial force */
735 tx = _mm_mul_pd(fscal,dx20);
736 ty = _mm_mul_pd(fscal,dy20);
737 tz = _mm_mul_pd(fscal,dz20);
739 /* Update vectorial force */
740 fix2 = _mm_add_pd(fix2,tx);
741 fiy2 = _mm_add_pd(fiy2,ty);
742 fiz2 = _mm_add_pd(fiz2,tz);
744 fjx0 = _mm_add_pd(fjx0,tx);
745 fjy0 = _mm_add_pd(fjy0,ty);
746 fjz0 = _mm_add_pd(fjz0,tz);
748 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
750 /* Inner loop uses 91 flops */
757 j_coord_offsetA = DIM*jnrA;
759 /* load j atom coordinates */
760 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
763 /* Calculate displacement vector */
764 dx00 = _mm_sub_pd(ix0,jx0);
765 dy00 = _mm_sub_pd(iy0,jy0);
766 dz00 = _mm_sub_pd(iz0,jz0);
767 dx10 = _mm_sub_pd(ix1,jx0);
768 dy10 = _mm_sub_pd(iy1,jy0);
769 dz10 = _mm_sub_pd(iz1,jz0);
770 dx20 = _mm_sub_pd(ix2,jx0);
771 dy20 = _mm_sub_pd(iy2,jy0);
772 dz20 = _mm_sub_pd(iz2,jz0);
774 /* Calculate squared distance and things based on it */
775 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
776 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
777 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
779 rinv00 = gmx_mm_invsqrt_pd(rsq00);
780 rinv10 = gmx_mm_invsqrt_pd(rsq10);
781 rinv20 = gmx_mm_invsqrt_pd(rsq20);
783 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
784 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
785 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
787 /* Load parameters for j particles */
788 jq0 = _mm_load_sd(charge+jnrA+0);
789 vdwjidx0A = 2*vdwtype[jnrA+0];
791 fjx0 = _mm_setzero_pd();
792 fjy0 = _mm_setzero_pd();
793 fjz0 = _mm_setzero_pd();
795 /**************************
796 * CALCULATE INTERACTIONS *
797 **************************/
799 /* Compute parameters for interactions between i and j atoms */
800 qq00 = _mm_mul_pd(iq0,jq0);
801 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
803 /* COULOMB ELECTROSTATICS */
804 velec = _mm_mul_pd(qq00,rinv00);
805 felec = _mm_mul_pd(velec,rinvsq00);
807 /* LENNARD-JONES DISPERSION/REPULSION */
809 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
810 fvdw = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
812 fscal = _mm_add_pd(felec,fvdw);
814 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
816 /* Calculate temporary vectorial force */
817 tx = _mm_mul_pd(fscal,dx00);
818 ty = _mm_mul_pd(fscal,dy00);
819 tz = _mm_mul_pd(fscal,dz00);
821 /* Update vectorial force */
822 fix0 = _mm_add_pd(fix0,tx);
823 fiy0 = _mm_add_pd(fiy0,ty);
824 fiz0 = _mm_add_pd(fiz0,tz);
826 fjx0 = _mm_add_pd(fjx0,tx);
827 fjy0 = _mm_add_pd(fjy0,ty);
828 fjz0 = _mm_add_pd(fjz0,tz);
830 /**************************
831 * CALCULATE INTERACTIONS *
832 **************************/
834 /* Compute parameters for interactions between i and j atoms */
835 qq10 = _mm_mul_pd(iq1,jq0);
837 /* COULOMB ELECTROSTATICS */
838 velec = _mm_mul_pd(qq10,rinv10);
839 felec = _mm_mul_pd(velec,rinvsq10);
843 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
845 /* Calculate temporary vectorial force */
846 tx = _mm_mul_pd(fscal,dx10);
847 ty = _mm_mul_pd(fscal,dy10);
848 tz = _mm_mul_pd(fscal,dz10);
850 /* Update vectorial force */
851 fix1 = _mm_add_pd(fix1,tx);
852 fiy1 = _mm_add_pd(fiy1,ty);
853 fiz1 = _mm_add_pd(fiz1,tz);
855 fjx0 = _mm_add_pd(fjx0,tx);
856 fjy0 = _mm_add_pd(fjy0,ty);
857 fjz0 = _mm_add_pd(fjz0,tz);
859 /**************************
860 * CALCULATE INTERACTIONS *
861 **************************/
863 /* Compute parameters for interactions between i and j atoms */
864 qq20 = _mm_mul_pd(iq2,jq0);
866 /* COULOMB ELECTROSTATICS */
867 velec = _mm_mul_pd(qq20,rinv20);
868 felec = _mm_mul_pd(velec,rinvsq20);
872 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
874 /* Calculate temporary vectorial force */
875 tx = _mm_mul_pd(fscal,dx20);
876 ty = _mm_mul_pd(fscal,dy20);
877 tz = _mm_mul_pd(fscal,dz20);
879 /* Update vectorial force */
880 fix2 = _mm_add_pd(fix2,tx);
881 fiy2 = _mm_add_pd(fiy2,ty);
882 fiz2 = _mm_add_pd(fiz2,tz);
884 fjx0 = _mm_add_pd(fjx0,tx);
885 fjy0 = _mm_add_pd(fjy0,ty);
886 fjz0 = _mm_add_pd(fjz0,tz);
888 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
890 /* Inner loop uses 91 flops */
893 /* End of innermost loop */
895 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
896 f+i_coord_offset,fshift+i_shift_offset);
898 /* Increment number of inner iterations */
899 inneriter += j_index_end - j_index_start;
901 /* Outer loop uses 18 flops */
904 /* Increment number of outer iterations */
907 /* Update outer/inner flops */
909 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*91);