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36 * Note: this file was generated by the GROMACS sse2_double kernel generator.
44 #include "../nb_kernel.h"
45 #include "types/simple.h"
46 #include "gromacs/math/vec.h"
49 #include "gromacs/simd/math_x86_sse2_double.h"
50 #include "kernelutil_x86_sse2_double.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSw_GeomW4P1_VF_sse2_double
54 * Electrostatics interaction: ReactionField
55 * VdW interaction: LennardJones
56 * Geometry: Water4-Particle
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecRFCut_VdwLJSw_GeomW4P1_VF_sse2_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;
89 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
90 int vdwjidx0A,vdwjidx0B;
91 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
92 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
93 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
94 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
95 __m128d dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
96 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
99 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
102 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
103 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
104 __m128d rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
105 real rswitch_scalar,d_scalar;
106 __m128d dummy_mask,cutoff_mask;
107 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
108 __m128d one = _mm_set1_pd(1.0);
109 __m128d two = _mm_set1_pd(2.0);
115 jindex = nlist->jindex;
117 shiftidx = nlist->shift;
119 shiftvec = fr->shift_vec[0];
120 fshift = fr->fshift[0];
121 facel = _mm_set1_pd(fr->epsfac);
122 charge = mdatoms->chargeA;
123 krf = _mm_set1_pd(fr->ic->k_rf);
124 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
125 crf = _mm_set1_pd(fr->ic->c_rf);
126 nvdwtype = fr->ntype;
128 vdwtype = mdatoms->typeA;
130 /* Setup water-specific parameters */
131 inr = nlist->iinr[0];
132 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
133 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
134 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
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 rswitch_scalar = fr->rvdw_switch;
143 rswitch = _mm_set1_pd(rswitch_scalar);
144 /* Setup switch parameters */
145 d_scalar = rcutoff_scalar-rswitch_scalar;
146 d = _mm_set1_pd(d_scalar);
147 swV3 = _mm_set1_pd(-10.0/(d_scalar*d_scalar*d_scalar));
148 swV4 = _mm_set1_pd( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
149 swV5 = _mm_set1_pd( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
150 swF2 = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar));
151 swF3 = _mm_set1_pd( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
152 swF4 = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
154 /* Avoid stupid compiler warnings */
162 /* Start outer loop over neighborlists */
163 for(iidx=0; iidx<nri; iidx++)
165 /* Load shift vector for this list */
166 i_shift_offset = DIM*shiftidx[iidx];
168 /* Load limits for loop over neighbors */
169 j_index_start = jindex[iidx];
170 j_index_end = jindex[iidx+1];
172 /* Get outer coordinate index */
174 i_coord_offset = DIM*inr;
176 /* Load i particle coords and add shift vector */
177 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
178 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
180 fix0 = _mm_setzero_pd();
181 fiy0 = _mm_setzero_pd();
182 fiz0 = _mm_setzero_pd();
183 fix1 = _mm_setzero_pd();
184 fiy1 = _mm_setzero_pd();
185 fiz1 = _mm_setzero_pd();
186 fix2 = _mm_setzero_pd();
187 fiy2 = _mm_setzero_pd();
188 fiz2 = _mm_setzero_pd();
189 fix3 = _mm_setzero_pd();
190 fiy3 = _mm_setzero_pd();
191 fiz3 = _mm_setzero_pd();
193 /* Reset potential sums */
194 velecsum = _mm_setzero_pd();
195 vvdwsum = _mm_setzero_pd();
197 /* Start inner kernel loop */
198 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
201 /* Get j neighbor index, and coordinate index */
204 j_coord_offsetA = DIM*jnrA;
205 j_coord_offsetB = DIM*jnrB;
207 /* load j atom coordinates */
208 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
211 /* Calculate displacement vector */
212 dx00 = _mm_sub_pd(ix0,jx0);
213 dy00 = _mm_sub_pd(iy0,jy0);
214 dz00 = _mm_sub_pd(iz0,jz0);
215 dx10 = _mm_sub_pd(ix1,jx0);
216 dy10 = _mm_sub_pd(iy1,jy0);
217 dz10 = _mm_sub_pd(iz1,jz0);
218 dx20 = _mm_sub_pd(ix2,jx0);
219 dy20 = _mm_sub_pd(iy2,jy0);
220 dz20 = _mm_sub_pd(iz2,jz0);
221 dx30 = _mm_sub_pd(ix3,jx0);
222 dy30 = _mm_sub_pd(iy3,jy0);
223 dz30 = _mm_sub_pd(iz3,jz0);
225 /* Calculate squared distance and things based on it */
226 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
227 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
228 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
229 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
231 rinv00 = gmx_mm_invsqrt_pd(rsq00);
232 rinv10 = gmx_mm_invsqrt_pd(rsq10);
233 rinv20 = gmx_mm_invsqrt_pd(rsq20);
234 rinv30 = gmx_mm_invsqrt_pd(rsq30);
236 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
237 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
238 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
239 rinvsq30 = _mm_mul_pd(rinv30,rinv30);
241 /* Load parameters for j particles */
242 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
243 vdwjidx0A = 2*vdwtype[jnrA+0];
244 vdwjidx0B = 2*vdwtype[jnrB+0];
246 fjx0 = _mm_setzero_pd();
247 fjy0 = _mm_setzero_pd();
248 fjz0 = _mm_setzero_pd();
250 /**************************
251 * CALCULATE INTERACTIONS *
252 **************************/
254 if (gmx_mm_any_lt(rsq00,rcutoff2))
257 r00 = _mm_mul_pd(rsq00,rinv00);
259 /* Compute parameters for interactions between i and j atoms */
260 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
261 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
263 /* LENNARD-JONES DISPERSION/REPULSION */
265 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
266 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
267 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
268 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
269 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
271 d = _mm_sub_pd(r00,rswitch);
272 d = _mm_max_pd(d,_mm_setzero_pd());
273 d2 = _mm_mul_pd(d,d);
274 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
276 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
278 /* Evaluate switch function */
279 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
280 fvdw = _mm_sub_pd( _mm_mul_pd(fvdw,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
281 vvdw = _mm_mul_pd(vvdw,sw);
282 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
284 /* Update potential sum for this i atom from the interaction with this j atom. */
285 vvdw = _mm_and_pd(vvdw,cutoff_mask);
286 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
290 fscal = _mm_and_pd(fscal,cutoff_mask);
292 /* Calculate temporary vectorial force */
293 tx = _mm_mul_pd(fscal,dx00);
294 ty = _mm_mul_pd(fscal,dy00);
295 tz = _mm_mul_pd(fscal,dz00);
297 /* Update vectorial force */
298 fix0 = _mm_add_pd(fix0,tx);
299 fiy0 = _mm_add_pd(fiy0,ty);
300 fiz0 = _mm_add_pd(fiz0,tz);
302 fjx0 = _mm_add_pd(fjx0,tx);
303 fjy0 = _mm_add_pd(fjy0,ty);
304 fjz0 = _mm_add_pd(fjz0,tz);
308 /**************************
309 * CALCULATE INTERACTIONS *
310 **************************/
312 if (gmx_mm_any_lt(rsq10,rcutoff2))
315 /* Compute parameters for interactions between i and j atoms */
316 qq10 = _mm_mul_pd(iq1,jq0);
318 /* REACTION-FIELD ELECTROSTATICS */
319 velec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_add_pd(rinv10,_mm_mul_pd(krf,rsq10)),crf));
320 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
322 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
324 /* Update potential sum for this i atom from the interaction with this j atom. */
325 velec = _mm_and_pd(velec,cutoff_mask);
326 velecsum = _mm_add_pd(velecsum,velec);
330 fscal = _mm_and_pd(fscal,cutoff_mask);
332 /* Calculate temporary vectorial force */
333 tx = _mm_mul_pd(fscal,dx10);
334 ty = _mm_mul_pd(fscal,dy10);
335 tz = _mm_mul_pd(fscal,dz10);
337 /* Update vectorial force */
338 fix1 = _mm_add_pd(fix1,tx);
339 fiy1 = _mm_add_pd(fiy1,ty);
340 fiz1 = _mm_add_pd(fiz1,tz);
342 fjx0 = _mm_add_pd(fjx0,tx);
343 fjy0 = _mm_add_pd(fjy0,ty);
344 fjz0 = _mm_add_pd(fjz0,tz);
348 /**************************
349 * CALCULATE INTERACTIONS *
350 **************************/
352 if (gmx_mm_any_lt(rsq20,rcutoff2))
355 /* Compute parameters for interactions between i and j atoms */
356 qq20 = _mm_mul_pd(iq2,jq0);
358 /* REACTION-FIELD ELECTROSTATICS */
359 velec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_add_pd(rinv20,_mm_mul_pd(krf,rsq20)),crf));
360 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
362 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
364 /* Update potential sum for this i atom from the interaction with this j atom. */
365 velec = _mm_and_pd(velec,cutoff_mask);
366 velecsum = _mm_add_pd(velecsum,velec);
370 fscal = _mm_and_pd(fscal,cutoff_mask);
372 /* Calculate temporary vectorial force */
373 tx = _mm_mul_pd(fscal,dx20);
374 ty = _mm_mul_pd(fscal,dy20);
375 tz = _mm_mul_pd(fscal,dz20);
377 /* Update vectorial force */
378 fix2 = _mm_add_pd(fix2,tx);
379 fiy2 = _mm_add_pd(fiy2,ty);
380 fiz2 = _mm_add_pd(fiz2,tz);
382 fjx0 = _mm_add_pd(fjx0,tx);
383 fjy0 = _mm_add_pd(fjy0,ty);
384 fjz0 = _mm_add_pd(fjz0,tz);
388 /**************************
389 * CALCULATE INTERACTIONS *
390 **************************/
392 if (gmx_mm_any_lt(rsq30,rcutoff2))
395 /* Compute parameters for interactions between i and j atoms */
396 qq30 = _mm_mul_pd(iq3,jq0);
398 /* REACTION-FIELD ELECTROSTATICS */
399 velec = _mm_mul_pd(qq30,_mm_sub_pd(_mm_add_pd(rinv30,_mm_mul_pd(krf,rsq30)),crf));
400 felec = _mm_mul_pd(qq30,_mm_sub_pd(_mm_mul_pd(rinv30,rinvsq30),krf2));
402 cutoff_mask = _mm_cmplt_pd(rsq30,rcutoff2);
404 /* Update potential sum for this i atom from the interaction with this j atom. */
405 velec = _mm_and_pd(velec,cutoff_mask);
406 velecsum = _mm_add_pd(velecsum,velec);
410 fscal = _mm_and_pd(fscal,cutoff_mask);
412 /* Calculate temporary vectorial force */
413 tx = _mm_mul_pd(fscal,dx30);
414 ty = _mm_mul_pd(fscal,dy30);
415 tz = _mm_mul_pd(fscal,dz30);
417 /* Update vectorial force */
418 fix3 = _mm_add_pd(fix3,tx);
419 fiy3 = _mm_add_pd(fiy3,ty);
420 fiz3 = _mm_add_pd(fiz3,tz);
422 fjx0 = _mm_add_pd(fjx0,tx);
423 fjy0 = _mm_add_pd(fjy0,ty);
424 fjz0 = _mm_add_pd(fjz0,tz);
428 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
430 /* Inner loop uses 170 flops */
437 j_coord_offsetA = DIM*jnrA;
439 /* load j atom coordinates */
440 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
443 /* Calculate displacement vector */
444 dx00 = _mm_sub_pd(ix0,jx0);
445 dy00 = _mm_sub_pd(iy0,jy0);
446 dz00 = _mm_sub_pd(iz0,jz0);
447 dx10 = _mm_sub_pd(ix1,jx0);
448 dy10 = _mm_sub_pd(iy1,jy0);
449 dz10 = _mm_sub_pd(iz1,jz0);
450 dx20 = _mm_sub_pd(ix2,jx0);
451 dy20 = _mm_sub_pd(iy2,jy0);
452 dz20 = _mm_sub_pd(iz2,jz0);
453 dx30 = _mm_sub_pd(ix3,jx0);
454 dy30 = _mm_sub_pd(iy3,jy0);
455 dz30 = _mm_sub_pd(iz3,jz0);
457 /* Calculate squared distance and things based on it */
458 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
459 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
460 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
461 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
463 rinv00 = gmx_mm_invsqrt_pd(rsq00);
464 rinv10 = gmx_mm_invsqrt_pd(rsq10);
465 rinv20 = gmx_mm_invsqrt_pd(rsq20);
466 rinv30 = gmx_mm_invsqrt_pd(rsq30);
468 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
469 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
470 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
471 rinvsq30 = _mm_mul_pd(rinv30,rinv30);
473 /* Load parameters for j particles */
474 jq0 = _mm_load_sd(charge+jnrA+0);
475 vdwjidx0A = 2*vdwtype[jnrA+0];
477 fjx0 = _mm_setzero_pd();
478 fjy0 = _mm_setzero_pd();
479 fjz0 = _mm_setzero_pd();
481 /**************************
482 * CALCULATE INTERACTIONS *
483 **************************/
485 if (gmx_mm_any_lt(rsq00,rcutoff2))
488 r00 = _mm_mul_pd(rsq00,rinv00);
490 /* Compute parameters for interactions between i and j atoms */
491 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
493 /* LENNARD-JONES DISPERSION/REPULSION */
495 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
496 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
497 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
498 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
499 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
501 d = _mm_sub_pd(r00,rswitch);
502 d = _mm_max_pd(d,_mm_setzero_pd());
503 d2 = _mm_mul_pd(d,d);
504 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
506 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
508 /* Evaluate switch function */
509 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
510 fvdw = _mm_sub_pd( _mm_mul_pd(fvdw,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
511 vvdw = _mm_mul_pd(vvdw,sw);
512 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
514 /* Update potential sum for this i atom from the interaction with this j atom. */
515 vvdw = _mm_and_pd(vvdw,cutoff_mask);
516 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
517 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
521 fscal = _mm_and_pd(fscal,cutoff_mask);
523 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
525 /* Calculate temporary vectorial force */
526 tx = _mm_mul_pd(fscal,dx00);
527 ty = _mm_mul_pd(fscal,dy00);
528 tz = _mm_mul_pd(fscal,dz00);
530 /* Update vectorial force */
531 fix0 = _mm_add_pd(fix0,tx);
532 fiy0 = _mm_add_pd(fiy0,ty);
533 fiz0 = _mm_add_pd(fiz0,tz);
535 fjx0 = _mm_add_pd(fjx0,tx);
536 fjy0 = _mm_add_pd(fjy0,ty);
537 fjz0 = _mm_add_pd(fjz0,tz);
541 /**************************
542 * CALCULATE INTERACTIONS *
543 **************************/
545 if (gmx_mm_any_lt(rsq10,rcutoff2))
548 /* Compute parameters for interactions between i and j atoms */
549 qq10 = _mm_mul_pd(iq1,jq0);
551 /* REACTION-FIELD ELECTROSTATICS */
552 velec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_add_pd(rinv10,_mm_mul_pd(krf,rsq10)),crf));
553 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
555 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
557 /* Update potential sum for this i atom from the interaction with this j atom. */
558 velec = _mm_and_pd(velec,cutoff_mask);
559 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
560 velecsum = _mm_add_pd(velecsum,velec);
564 fscal = _mm_and_pd(fscal,cutoff_mask);
566 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
568 /* Calculate temporary vectorial force */
569 tx = _mm_mul_pd(fscal,dx10);
570 ty = _mm_mul_pd(fscal,dy10);
571 tz = _mm_mul_pd(fscal,dz10);
573 /* Update vectorial force */
574 fix1 = _mm_add_pd(fix1,tx);
575 fiy1 = _mm_add_pd(fiy1,ty);
576 fiz1 = _mm_add_pd(fiz1,tz);
578 fjx0 = _mm_add_pd(fjx0,tx);
579 fjy0 = _mm_add_pd(fjy0,ty);
580 fjz0 = _mm_add_pd(fjz0,tz);
584 /**************************
585 * CALCULATE INTERACTIONS *
586 **************************/
588 if (gmx_mm_any_lt(rsq20,rcutoff2))
591 /* Compute parameters for interactions between i and j atoms */
592 qq20 = _mm_mul_pd(iq2,jq0);
594 /* REACTION-FIELD ELECTROSTATICS */
595 velec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_add_pd(rinv20,_mm_mul_pd(krf,rsq20)),crf));
596 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
598 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
600 /* Update potential sum for this i atom from the interaction with this j atom. */
601 velec = _mm_and_pd(velec,cutoff_mask);
602 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
603 velecsum = _mm_add_pd(velecsum,velec);
607 fscal = _mm_and_pd(fscal,cutoff_mask);
609 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
611 /* Calculate temporary vectorial force */
612 tx = _mm_mul_pd(fscal,dx20);
613 ty = _mm_mul_pd(fscal,dy20);
614 tz = _mm_mul_pd(fscal,dz20);
616 /* Update vectorial force */
617 fix2 = _mm_add_pd(fix2,tx);
618 fiy2 = _mm_add_pd(fiy2,ty);
619 fiz2 = _mm_add_pd(fiz2,tz);
621 fjx0 = _mm_add_pd(fjx0,tx);
622 fjy0 = _mm_add_pd(fjy0,ty);
623 fjz0 = _mm_add_pd(fjz0,tz);
627 /**************************
628 * CALCULATE INTERACTIONS *
629 **************************/
631 if (gmx_mm_any_lt(rsq30,rcutoff2))
634 /* Compute parameters for interactions between i and j atoms */
635 qq30 = _mm_mul_pd(iq3,jq0);
637 /* REACTION-FIELD ELECTROSTATICS */
638 velec = _mm_mul_pd(qq30,_mm_sub_pd(_mm_add_pd(rinv30,_mm_mul_pd(krf,rsq30)),crf));
639 felec = _mm_mul_pd(qq30,_mm_sub_pd(_mm_mul_pd(rinv30,rinvsq30),krf2));
641 cutoff_mask = _mm_cmplt_pd(rsq30,rcutoff2);
643 /* Update potential sum for this i atom from the interaction with this j atom. */
644 velec = _mm_and_pd(velec,cutoff_mask);
645 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
646 velecsum = _mm_add_pd(velecsum,velec);
650 fscal = _mm_and_pd(fscal,cutoff_mask);
652 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
654 /* Calculate temporary vectorial force */
655 tx = _mm_mul_pd(fscal,dx30);
656 ty = _mm_mul_pd(fscal,dy30);
657 tz = _mm_mul_pd(fscal,dz30);
659 /* Update vectorial force */
660 fix3 = _mm_add_pd(fix3,tx);
661 fiy3 = _mm_add_pd(fiy3,ty);
662 fiz3 = _mm_add_pd(fiz3,tz);
664 fjx0 = _mm_add_pd(fjx0,tx);
665 fjy0 = _mm_add_pd(fjy0,ty);
666 fjz0 = _mm_add_pd(fjz0,tz);
670 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
672 /* Inner loop uses 170 flops */
675 /* End of innermost loop */
677 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
678 f+i_coord_offset,fshift+i_shift_offset);
681 /* Update potential energies */
682 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
683 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
685 /* Increment number of inner iterations */
686 inneriter += j_index_end - j_index_start;
688 /* Outer loop uses 26 flops */
691 /* Increment number of outer iterations */
694 /* Update outer/inner flops */
696 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*170);
699 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSw_GeomW4P1_F_sse2_double
700 * Electrostatics interaction: ReactionField
701 * VdW interaction: LennardJones
702 * Geometry: Water4-Particle
703 * Calculate force/pot: Force
706 nb_kernel_ElecRFCut_VdwLJSw_GeomW4P1_F_sse2_double
707 (t_nblist * gmx_restrict nlist,
708 rvec * gmx_restrict xx,
709 rvec * gmx_restrict ff,
710 t_forcerec * gmx_restrict fr,
711 t_mdatoms * gmx_restrict mdatoms,
712 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
713 t_nrnb * gmx_restrict nrnb)
715 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
716 * just 0 for non-waters.
717 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
718 * jnr indices corresponding to data put in the four positions in the SIMD register.
720 int i_shift_offset,i_coord_offset,outeriter,inneriter;
721 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
723 int j_coord_offsetA,j_coord_offsetB;
724 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
726 real *shiftvec,*fshift,*x,*f;
727 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
729 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
731 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
733 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
735 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
736 int vdwjidx0A,vdwjidx0B;
737 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
738 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
739 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
740 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
741 __m128d dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
742 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
745 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
748 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
749 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
750 __m128d rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
751 real rswitch_scalar,d_scalar;
752 __m128d dummy_mask,cutoff_mask;
753 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
754 __m128d one = _mm_set1_pd(1.0);
755 __m128d two = _mm_set1_pd(2.0);
761 jindex = nlist->jindex;
763 shiftidx = nlist->shift;
765 shiftvec = fr->shift_vec[0];
766 fshift = fr->fshift[0];
767 facel = _mm_set1_pd(fr->epsfac);
768 charge = mdatoms->chargeA;
769 krf = _mm_set1_pd(fr->ic->k_rf);
770 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
771 crf = _mm_set1_pd(fr->ic->c_rf);
772 nvdwtype = fr->ntype;
774 vdwtype = mdatoms->typeA;
776 /* Setup water-specific parameters */
777 inr = nlist->iinr[0];
778 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
779 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
780 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
781 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
783 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
784 rcutoff_scalar = fr->rcoulomb;
785 rcutoff = _mm_set1_pd(rcutoff_scalar);
786 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
788 rswitch_scalar = fr->rvdw_switch;
789 rswitch = _mm_set1_pd(rswitch_scalar);
790 /* Setup switch parameters */
791 d_scalar = rcutoff_scalar-rswitch_scalar;
792 d = _mm_set1_pd(d_scalar);
793 swV3 = _mm_set1_pd(-10.0/(d_scalar*d_scalar*d_scalar));
794 swV4 = _mm_set1_pd( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
795 swV5 = _mm_set1_pd( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
796 swF2 = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar));
797 swF3 = _mm_set1_pd( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
798 swF4 = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
800 /* Avoid stupid compiler warnings */
808 /* Start outer loop over neighborlists */
809 for(iidx=0; iidx<nri; iidx++)
811 /* Load shift vector for this list */
812 i_shift_offset = DIM*shiftidx[iidx];
814 /* Load limits for loop over neighbors */
815 j_index_start = jindex[iidx];
816 j_index_end = jindex[iidx+1];
818 /* Get outer coordinate index */
820 i_coord_offset = DIM*inr;
822 /* Load i particle coords and add shift vector */
823 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
824 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
826 fix0 = _mm_setzero_pd();
827 fiy0 = _mm_setzero_pd();
828 fiz0 = _mm_setzero_pd();
829 fix1 = _mm_setzero_pd();
830 fiy1 = _mm_setzero_pd();
831 fiz1 = _mm_setzero_pd();
832 fix2 = _mm_setzero_pd();
833 fiy2 = _mm_setzero_pd();
834 fiz2 = _mm_setzero_pd();
835 fix3 = _mm_setzero_pd();
836 fiy3 = _mm_setzero_pd();
837 fiz3 = _mm_setzero_pd();
839 /* Start inner kernel loop */
840 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
843 /* Get j neighbor index, and coordinate index */
846 j_coord_offsetA = DIM*jnrA;
847 j_coord_offsetB = DIM*jnrB;
849 /* load j atom coordinates */
850 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
853 /* Calculate displacement vector */
854 dx00 = _mm_sub_pd(ix0,jx0);
855 dy00 = _mm_sub_pd(iy0,jy0);
856 dz00 = _mm_sub_pd(iz0,jz0);
857 dx10 = _mm_sub_pd(ix1,jx0);
858 dy10 = _mm_sub_pd(iy1,jy0);
859 dz10 = _mm_sub_pd(iz1,jz0);
860 dx20 = _mm_sub_pd(ix2,jx0);
861 dy20 = _mm_sub_pd(iy2,jy0);
862 dz20 = _mm_sub_pd(iz2,jz0);
863 dx30 = _mm_sub_pd(ix3,jx0);
864 dy30 = _mm_sub_pd(iy3,jy0);
865 dz30 = _mm_sub_pd(iz3,jz0);
867 /* Calculate squared distance and things based on it */
868 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
869 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
870 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
871 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
873 rinv00 = gmx_mm_invsqrt_pd(rsq00);
874 rinv10 = gmx_mm_invsqrt_pd(rsq10);
875 rinv20 = gmx_mm_invsqrt_pd(rsq20);
876 rinv30 = gmx_mm_invsqrt_pd(rsq30);
878 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
879 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
880 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
881 rinvsq30 = _mm_mul_pd(rinv30,rinv30);
883 /* Load parameters for j particles */
884 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
885 vdwjidx0A = 2*vdwtype[jnrA+0];
886 vdwjidx0B = 2*vdwtype[jnrB+0];
888 fjx0 = _mm_setzero_pd();
889 fjy0 = _mm_setzero_pd();
890 fjz0 = _mm_setzero_pd();
892 /**************************
893 * CALCULATE INTERACTIONS *
894 **************************/
896 if (gmx_mm_any_lt(rsq00,rcutoff2))
899 r00 = _mm_mul_pd(rsq00,rinv00);
901 /* Compute parameters for interactions between i and j atoms */
902 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
903 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
905 /* LENNARD-JONES DISPERSION/REPULSION */
907 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
908 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
909 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
910 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
911 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
913 d = _mm_sub_pd(r00,rswitch);
914 d = _mm_max_pd(d,_mm_setzero_pd());
915 d2 = _mm_mul_pd(d,d);
916 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
918 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
920 /* Evaluate switch function */
921 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
922 fvdw = _mm_sub_pd( _mm_mul_pd(fvdw,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
923 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
927 fscal = _mm_and_pd(fscal,cutoff_mask);
929 /* Calculate temporary vectorial force */
930 tx = _mm_mul_pd(fscal,dx00);
931 ty = _mm_mul_pd(fscal,dy00);
932 tz = _mm_mul_pd(fscal,dz00);
934 /* Update vectorial force */
935 fix0 = _mm_add_pd(fix0,tx);
936 fiy0 = _mm_add_pd(fiy0,ty);
937 fiz0 = _mm_add_pd(fiz0,tz);
939 fjx0 = _mm_add_pd(fjx0,tx);
940 fjy0 = _mm_add_pd(fjy0,ty);
941 fjz0 = _mm_add_pd(fjz0,tz);
945 /**************************
946 * CALCULATE INTERACTIONS *
947 **************************/
949 if (gmx_mm_any_lt(rsq10,rcutoff2))
952 /* Compute parameters for interactions between i and j atoms */
953 qq10 = _mm_mul_pd(iq1,jq0);
955 /* REACTION-FIELD ELECTROSTATICS */
956 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
958 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
962 fscal = _mm_and_pd(fscal,cutoff_mask);
964 /* Calculate temporary vectorial force */
965 tx = _mm_mul_pd(fscal,dx10);
966 ty = _mm_mul_pd(fscal,dy10);
967 tz = _mm_mul_pd(fscal,dz10);
969 /* Update vectorial force */
970 fix1 = _mm_add_pd(fix1,tx);
971 fiy1 = _mm_add_pd(fiy1,ty);
972 fiz1 = _mm_add_pd(fiz1,tz);
974 fjx0 = _mm_add_pd(fjx0,tx);
975 fjy0 = _mm_add_pd(fjy0,ty);
976 fjz0 = _mm_add_pd(fjz0,tz);
980 /**************************
981 * CALCULATE INTERACTIONS *
982 **************************/
984 if (gmx_mm_any_lt(rsq20,rcutoff2))
987 /* Compute parameters for interactions between i and j atoms */
988 qq20 = _mm_mul_pd(iq2,jq0);
990 /* REACTION-FIELD ELECTROSTATICS */
991 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
993 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
997 fscal = _mm_and_pd(fscal,cutoff_mask);
999 /* Calculate temporary vectorial force */
1000 tx = _mm_mul_pd(fscal,dx20);
1001 ty = _mm_mul_pd(fscal,dy20);
1002 tz = _mm_mul_pd(fscal,dz20);
1004 /* Update vectorial force */
1005 fix2 = _mm_add_pd(fix2,tx);
1006 fiy2 = _mm_add_pd(fiy2,ty);
1007 fiz2 = _mm_add_pd(fiz2,tz);
1009 fjx0 = _mm_add_pd(fjx0,tx);
1010 fjy0 = _mm_add_pd(fjy0,ty);
1011 fjz0 = _mm_add_pd(fjz0,tz);
1015 /**************************
1016 * CALCULATE INTERACTIONS *
1017 **************************/
1019 if (gmx_mm_any_lt(rsq30,rcutoff2))
1022 /* Compute parameters for interactions between i and j atoms */
1023 qq30 = _mm_mul_pd(iq3,jq0);
1025 /* REACTION-FIELD ELECTROSTATICS */
1026 felec = _mm_mul_pd(qq30,_mm_sub_pd(_mm_mul_pd(rinv30,rinvsq30),krf2));
1028 cutoff_mask = _mm_cmplt_pd(rsq30,rcutoff2);
1032 fscal = _mm_and_pd(fscal,cutoff_mask);
1034 /* Calculate temporary vectorial force */
1035 tx = _mm_mul_pd(fscal,dx30);
1036 ty = _mm_mul_pd(fscal,dy30);
1037 tz = _mm_mul_pd(fscal,dz30);
1039 /* Update vectorial force */
1040 fix3 = _mm_add_pd(fix3,tx);
1041 fiy3 = _mm_add_pd(fiy3,ty);
1042 fiz3 = _mm_add_pd(fiz3,tz);
1044 fjx0 = _mm_add_pd(fjx0,tx);
1045 fjy0 = _mm_add_pd(fjy0,ty);
1046 fjz0 = _mm_add_pd(fjz0,tz);
1050 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
1052 /* Inner loop uses 149 flops */
1055 if(jidx<j_index_end)
1059 j_coord_offsetA = DIM*jnrA;
1061 /* load j atom coordinates */
1062 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1065 /* Calculate displacement vector */
1066 dx00 = _mm_sub_pd(ix0,jx0);
1067 dy00 = _mm_sub_pd(iy0,jy0);
1068 dz00 = _mm_sub_pd(iz0,jz0);
1069 dx10 = _mm_sub_pd(ix1,jx0);
1070 dy10 = _mm_sub_pd(iy1,jy0);
1071 dz10 = _mm_sub_pd(iz1,jz0);
1072 dx20 = _mm_sub_pd(ix2,jx0);
1073 dy20 = _mm_sub_pd(iy2,jy0);
1074 dz20 = _mm_sub_pd(iz2,jz0);
1075 dx30 = _mm_sub_pd(ix3,jx0);
1076 dy30 = _mm_sub_pd(iy3,jy0);
1077 dz30 = _mm_sub_pd(iz3,jz0);
1079 /* Calculate squared distance and things based on it */
1080 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1081 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1082 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1083 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
1085 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1086 rinv10 = gmx_mm_invsqrt_pd(rsq10);
1087 rinv20 = gmx_mm_invsqrt_pd(rsq20);
1088 rinv30 = gmx_mm_invsqrt_pd(rsq30);
1090 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
1091 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
1092 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
1093 rinvsq30 = _mm_mul_pd(rinv30,rinv30);
1095 /* Load parameters for j particles */
1096 jq0 = _mm_load_sd(charge+jnrA+0);
1097 vdwjidx0A = 2*vdwtype[jnrA+0];
1099 fjx0 = _mm_setzero_pd();
1100 fjy0 = _mm_setzero_pd();
1101 fjz0 = _mm_setzero_pd();
1103 /**************************
1104 * CALCULATE INTERACTIONS *
1105 **************************/
1107 if (gmx_mm_any_lt(rsq00,rcutoff2))
1110 r00 = _mm_mul_pd(rsq00,rinv00);
1112 /* Compute parameters for interactions between i and j atoms */
1113 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
1115 /* LENNARD-JONES DISPERSION/REPULSION */
1117 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1118 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
1119 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
1120 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
1121 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
1123 d = _mm_sub_pd(r00,rswitch);
1124 d = _mm_max_pd(d,_mm_setzero_pd());
1125 d2 = _mm_mul_pd(d,d);
1126 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
1128 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
1130 /* Evaluate switch function */
1131 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1132 fvdw = _mm_sub_pd( _mm_mul_pd(fvdw,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
1133 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
1137 fscal = _mm_and_pd(fscal,cutoff_mask);
1139 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1141 /* Calculate temporary vectorial force */
1142 tx = _mm_mul_pd(fscal,dx00);
1143 ty = _mm_mul_pd(fscal,dy00);
1144 tz = _mm_mul_pd(fscal,dz00);
1146 /* Update vectorial force */
1147 fix0 = _mm_add_pd(fix0,tx);
1148 fiy0 = _mm_add_pd(fiy0,ty);
1149 fiz0 = _mm_add_pd(fiz0,tz);
1151 fjx0 = _mm_add_pd(fjx0,tx);
1152 fjy0 = _mm_add_pd(fjy0,ty);
1153 fjz0 = _mm_add_pd(fjz0,tz);
1157 /**************************
1158 * CALCULATE INTERACTIONS *
1159 **************************/
1161 if (gmx_mm_any_lt(rsq10,rcutoff2))
1164 /* Compute parameters for interactions between i and j atoms */
1165 qq10 = _mm_mul_pd(iq1,jq0);
1167 /* REACTION-FIELD ELECTROSTATICS */
1168 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
1170 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
1174 fscal = _mm_and_pd(fscal,cutoff_mask);
1176 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1178 /* Calculate temporary vectorial force */
1179 tx = _mm_mul_pd(fscal,dx10);
1180 ty = _mm_mul_pd(fscal,dy10);
1181 tz = _mm_mul_pd(fscal,dz10);
1183 /* Update vectorial force */
1184 fix1 = _mm_add_pd(fix1,tx);
1185 fiy1 = _mm_add_pd(fiy1,ty);
1186 fiz1 = _mm_add_pd(fiz1,tz);
1188 fjx0 = _mm_add_pd(fjx0,tx);
1189 fjy0 = _mm_add_pd(fjy0,ty);
1190 fjz0 = _mm_add_pd(fjz0,tz);
1194 /**************************
1195 * CALCULATE INTERACTIONS *
1196 **************************/
1198 if (gmx_mm_any_lt(rsq20,rcutoff2))
1201 /* Compute parameters for interactions between i and j atoms */
1202 qq20 = _mm_mul_pd(iq2,jq0);
1204 /* REACTION-FIELD ELECTROSTATICS */
1205 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
1207 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
1211 fscal = _mm_and_pd(fscal,cutoff_mask);
1213 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1215 /* Calculate temporary vectorial force */
1216 tx = _mm_mul_pd(fscal,dx20);
1217 ty = _mm_mul_pd(fscal,dy20);
1218 tz = _mm_mul_pd(fscal,dz20);
1220 /* Update vectorial force */
1221 fix2 = _mm_add_pd(fix2,tx);
1222 fiy2 = _mm_add_pd(fiy2,ty);
1223 fiz2 = _mm_add_pd(fiz2,tz);
1225 fjx0 = _mm_add_pd(fjx0,tx);
1226 fjy0 = _mm_add_pd(fjy0,ty);
1227 fjz0 = _mm_add_pd(fjz0,tz);
1231 /**************************
1232 * CALCULATE INTERACTIONS *
1233 **************************/
1235 if (gmx_mm_any_lt(rsq30,rcutoff2))
1238 /* Compute parameters for interactions between i and j atoms */
1239 qq30 = _mm_mul_pd(iq3,jq0);
1241 /* REACTION-FIELD ELECTROSTATICS */
1242 felec = _mm_mul_pd(qq30,_mm_sub_pd(_mm_mul_pd(rinv30,rinvsq30),krf2));
1244 cutoff_mask = _mm_cmplt_pd(rsq30,rcutoff2);
1248 fscal = _mm_and_pd(fscal,cutoff_mask);
1250 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1252 /* Calculate temporary vectorial force */
1253 tx = _mm_mul_pd(fscal,dx30);
1254 ty = _mm_mul_pd(fscal,dy30);
1255 tz = _mm_mul_pd(fscal,dz30);
1257 /* Update vectorial force */
1258 fix3 = _mm_add_pd(fix3,tx);
1259 fiy3 = _mm_add_pd(fiy3,ty);
1260 fiz3 = _mm_add_pd(fiz3,tz);
1262 fjx0 = _mm_add_pd(fjx0,tx);
1263 fjy0 = _mm_add_pd(fjy0,ty);
1264 fjz0 = _mm_add_pd(fjz0,tz);
1268 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1270 /* Inner loop uses 149 flops */
1273 /* End of innermost loop */
1275 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1276 f+i_coord_offset,fshift+i_shift_offset);
1278 /* Increment number of inner iterations */
1279 inneriter += j_index_end - j_index_start;
1281 /* Outer loop uses 24 flops */
1284 /* Increment number of outer iterations */
1287 /* Update outer/inner flops */
1289 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*149);