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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_ElecRFCut_VdwLJSw_GeomP1P1_VF_sse2_double
52 * Electrostatics interaction: ReactionField
53 * VdW interaction: LennardJones
54 * Geometry: Particle-Particle
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecRFCut_VdwLJSw_GeomP1P1_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;
82 int vdwjidx0A,vdwjidx0B;
83 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
84 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
85 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
88 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
91 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
92 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
93 __m128d rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
94 real rswitch_scalar,d_scalar;
95 __m128d dummy_mask,cutoff_mask;
96 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
97 __m128d one = _mm_set1_pd(1.0);
98 __m128d two = _mm_set1_pd(2.0);
104 jindex = nlist->jindex;
106 shiftidx = nlist->shift;
108 shiftvec = fr->shift_vec[0];
109 fshift = fr->fshift[0];
110 facel = _mm_set1_pd(fr->epsfac);
111 charge = mdatoms->chargeA;
112 krf = _mm_set1_pd(fr->ic->k_rf);
113 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
114 crf = _mm_set1_pd(fr->ic->c_rf);
115 nvdwtype = fr->ntype;
117 vdwtype = mdatoms->typeA;
119 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
120 rcutoff_scalar = fr->rcoulomb;
121 rcutoff = _mm_set1_pd(rcutoff_scalar);
122 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
124 rswitch_scalar = fr->rvdw_switch;
125 rswitch = _mm_set1_pd(rswitch_scalar);
126 /* Setup switch parameters */
127 d_scalar = rcutoff_scalar-rswitch_scalar;
128 d = _mm_set1_pd(d_scalar);
129 swV3 = _mm_set1_pd(-10.0/(d_scalar*d_scalar*d_scalar));
130 swV4 = _mm_set1_pd( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
131 swV5 = _mm_set1_pd( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
132 swF2 = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar));
133 swF3 = _mm_set1_pd( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
134 swF4 = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
136 /* Avoid stupid compiler warnings */
144 /* Start outer loop over neighborlists */
145 for(iidx=0; iidx<nri; iidx++)
147 /* Load shift vector for this list */
148 i_shift_offset = DIM*shiftidx[iidx];
150 /* Load limits for loop over neighbors */
151 j_index_start = jindex[iidx];
152 j_index_end = jindex[iidx+1];
154 /* Get outer coordinate index */
156 i_coord_offset = DIM*inr;
158 /* Load i particle coords and add shift vector */
159 gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
161 fix0 = _mm_setzero_pd();
162 fiy0 = _mm_setzero_pd();
163 fiz0 = _mm_setzero_pd();
165 /* Load parameters for i particles */
166 iq0 = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
167 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
169 /* Reset potential sums */
170 velecsum = _mm_setzero_pd();
171 vvdwsum = _mm_setzero_pd();
173 /* Start inner kernel loop */
174 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
177 /* Get j neighbor index, and coordinate index */
180 j_coord_offsetA = DIM*jnrA;
181 j_coord_offsetB = DIM*jnrB;
183 /* load j atom coordinates */
184 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
187 /* Calculate displacement vector */
188 dx00 = _mm_sub_pd(ix0,jx0);
189 dy00 = _mm_sub_pd(iy0,jy0);
190 dz00 = _mm_sub_pd(iz0,jz0);
192 /* Calculate squared distance and things based on it */
193 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
195 rinv00 = gmx_mm_invsqrt_pd(rsq00);
197 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
199 /* Load parameters for j particles */
200 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
201 vdwjidx0A = 2*vdwtype[jnrA+0];
202 vdwjidx0B = 2*vdwtype[jnrB+0];
204 /**************************
205 * CALCULATE INTERACTIONS *
206 **************************/
208 if (gmx_mm_any_lt(rsq00,rcutoff2))
211 r00 = _mm_mul_pd(rsq00,rinv00);
213 /* Compute parameters for interactions between i and j atoms */
214 qq00 = _mm_mul_pd(iq0,jq0);
215 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
216 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
218 /* REACTION-FIELD ELECTROSTATICS */
219 velec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_add_pd(rinv00,_mm_mul_pd(krf,rsq00)),crf));
220 felec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
222 /* LENNARD-JONES DISPERSION/REPULSION */
224 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
225 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
226 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
227 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
228 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
230 d = _mm_sub_pd(r00,rswitch);
231 d = _mm_max_pd(d,_mm_setzero_pd());
232 d2 = _mm_mul_pd(d,d);
233 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)))))));
235 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
237 /* Evaluate switch function */
238 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
239 fvdw = _mm_sub_pd( _mm_mul_pd(fvdw,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
240 vvdw = _mm_mul_pd(vvdw,sw);
241 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
243 /* Update potential sum for this i atom from the interaction with this j atom. */
244 velec = _mm_and_pd(velec,cutoff_mask);
245 velecsum = _mm_add_pd(velecsum,velec);
246 vvdw = _mm_and_pd(vvdw,cutoff_mask);
247 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
249 fscal = _mm_add_pd(felec,fvdw);
251 fscal = _mm_and_pd(fscal,cutoff_mask);
253 /* Calculate temporary vectorial force */
254 tx = _mm_mul_pd(fscal,dx00);
255 ty = _mm_mul_pd(fscal,dy00);
256 tz = _mm_mul_pd(fscal,dz00);
258 /* Update vectorial force */
259 fix0 = _mm_add_pd(fix0,tx);
260 fiy0 = _mm_add_pd(fiy0,ty);
261 fiz0 = _mm_add_pd(fiz0,tz);
263 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,tx,ty,tz);
267 /* Inner loop uses 70 flops */
274 j_coord_offsetA = DIM*jnrA;
276 /* load j atom coordinates */
277 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
280 /* Calculate displacement vector */
281 dx00 = _mm_sub_pd(ix0,jx0);
282 dy00 = _mm_sub_pd(iy0,jy0);
283 dz00 = _mm_sub_pd(iz0,jz0);
285 /* Calculate squared distance and things based on it */
286 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
288 rinv00 = gmx_mm_invsqrt_pd(rsq00);
290 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
292 /* Load parameters for j particles */
293 jq0 = _mm_load_sd(charge+jnrA+0);
294 vdwjidx0A = 2*vdwtype[jnrA+0];
296 /**************************
297 * CALCULATE INTERACTIONS *
298 **************************/
300 if (gmx_mm_any_lt(rsq00,rcutoff2))
303 r00 = _mm_mul_pd(rsq00,rinv00);
305 /* Compute parameters for interactions between i and j atoms */
306 qq00 = _mm_mul_pd(iq0,jq0);
307 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
309 /* REACTION-FIELD ELECTROSTATICS */
310 velec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_add_pd(rinv00,_mm_mul_pd(krf,rsq00)),crf));
311 felec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
313 /* LENNARD-JONES DISPERSION/REPULSION */
315 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
316 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
317 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
318 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
319 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
321 d = _mm_sub_pd(r00,rswitch);
322 d = _mm_max_pd(d,_mm_setzero_pd());
323 d2 = _mm_mul_pd(d,d);
324 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)))))));
326 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
328 /* Evaluate switch function */
329 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
330 fvdw = _mm_sub_pd( _mm_mul_pd(fvdw,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
331 vvdw = _mm_mul_pd(vvdw,sw);
332 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
334 /* Update potential sum for this i atom from the interaction with this j atom. */
335 velec = _mm_and_pd(velec,cutoff_mask);
336 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
337 velecsum = _mm_add_pd(velecsum,velec);
338 vvdw = _mm_and_pd(vvdw,cutoff_mask);
339 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
340 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
342 fscal = _mm_add_pd(felec,fvdw);
344 fscal = _mm_and_pd(fscal,cutoff_mask);
346 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
348 /* Calculate temporary vectorial force */
349 tx = _mm_mul_pd(fscal,dx00);
350 ty = _mm_mul_pd(fscal,dy00);
351 tz = _mm_mul_pd(fscal,dz00);
353 /* Update vectorial force */
354 fix0 = _mm_add_pd(fix0,tx);
355 fiy0 = _mm_add_pd(fiy0,ty);
356 fiz0 = _mm_add_pd(fiz0,tz);
358 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,tx,ty,tz);
362 /* Inner loop uses 70 flops */
365 /* End of innermost loop */
367 gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
368 f+i_coord_offset,fshift+i_shift_offset);
371 /* Update potential energies */
372 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
373 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
375 /* Increment number of inner iterations */
376 inneriter += j_index_end - j_index_start;
378 /* Outer loop uses 9 flops */
381 /* Increment number of outer iterations */
384 /* Update outer/inner flops */
386 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*70);
389 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSw_GeomP1P1_F_sse2_double
390 * Electrostatics interaction: ReactionField
391 * VdW interaction: LennardJones
392 * Geometry: Particle-Particle
393 * Calculate force/pot: Force
396 nb_kernel_ElecRFCut_VdwLJSw_GeomP1P1_F_sse2_double
397 (t_nblist * gmx_restrict nlist,
398 rvec * gmx_restrict xx,
399 rvec * gmx_restrict ff,
400 t_forcerec * gmx_restrict fr,
401 t_mdatoms * gmx_restrict mdatoms,
402 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
403 t_nrnb * gmx_restrict nrnb)
405 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
406 * just 0 for non-waters.
407 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
408 * jnr indices corresponding to data put in the four positions in the SIMD register.
410 int i_shift_offset,i_coord_offset,outeriter,inneriter;
411 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
413 int j_coord_offsetA,j_coord_offsetB;
414 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
416 real *shiftvec,*fshift,*x,*f;
417 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
419 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
420 int vdwjidx0A,vdwjidx0B;
421 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
422 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
423 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
426 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
429 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
430 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
431 __m128d rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
432 real rswitch_scalar,d_scalar;
433 __m128d dummy_mask,cutoff_mask;
434 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
435 __m128d one = _mm_set1_pd(1.0);
436 __m128d two = _mm_set1_pd(2.0);
442 jindex = nlist->jindex;
444 shiftidx = nlist->shift;
446 shiftvec = fr->shift_vec[0];
447 fshift = fr->fshift[0];
448 facel = _mm_set1_pd(fr->epsfac);
449 charge = mdatoms->chargeA;
450 krf = _mm_set1_pd(fr->ic->k_rf);
451 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
452 crf = _mm_set1_pd(fr->ic->c_rf);
453 nvdwtype = fr->ntype;
455 vdwtype = mdatoms->typeA;
457 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
458 rcutoff_scalar = fr->rcoulomb;
459 rcutoff = _mm_set1_pd(rcutoff_scalar);
460 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
462 rswitch_scalar = fr->rvdw_switch;
463 rswitch = _mm_set1_pd(rswitch_scalar);
464 /* Setup switch parameters */
465 d_scalar = rcutoff_scalar-rswitch_scalar;
466 d = _mm_set1_pd(d_scalar);
467 swV3 = _mm_set1_pd(-10.0/(d_scalar*d_scalar*d_scalar));
468 swV4 = _mm_set1_pd( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
469 swV5 = _mm_set1_pd( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
470 swF2 = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar));
471 swF3 = _mm_set1_pd( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
472 swF4 = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
474 /* Avoid stupid compiler warnings */
482 /* Start outer loop over neighborlists */
483 for(iidx=0; iidx<nri; iidx++)
485 /* Load shift vector for this list */
486 i_shift_offset = DIM*shiftidx[iidx];
488 /* Load limits for loop over neighbors */
489 j_index_start = jindex[iidx];
490 j_index_end = jindex[iidx+1];
492 /* Get outer coordinate index */
494 i_coord_offset = DIM*inr;
496 /* Load i particle coords and add shift vector */
497 gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
499 fix0 = _mm_setzero_pd();
500 fiy0 = _mm_setzero_pd();
501 fiz0 = _mm_setzero_pd();
503 /* Load parameters for i particles */
504 iq0 = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
505 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
507 /* Start inner kernel loop */
508 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
511 /* Get j neighbor index, and coordinate index */
514 j_coord_offsetA = DIM*jnrA;
515 j_coord_offsetB = DIM*jnrB;
517 /* load j atom coordinates */
518 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
521 /* Calculate displacement vector */
522 dx00 = _mm_sub_pd(ix0,jx0);
523 dy00 = _mm_sub_pd(iy0,jy0);
524 dz00 = _mm_sub_pd(iz0,jz0);
526 /* Calculate squared distance and things based on it */
527 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
529 rinv00 = gmx_mm_invsqrt_pd(rsq00);
531 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
533 /* Load parameters for j particles */
534 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
535 vdwjidx0A = 2*vdwtype[jnrA+0];
536 vdwjidx0B = 2*vdwtype[jnrB+0];
538 /**************************
539 * CALCULATE INTERACTIONS *
540 **************************/
542 if (gmx_mm_any_lt(rsq00,rcutoff2))
545 r00 = _mm_mul_pd(rsq00,rinv00);
547 /* Compute parameters for interactions between i and j atoms */
548 qq00 = _mm_mul_pd(iq0,jq0);
549 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
550 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
552 /* REACTION-FIELD ELECTROSTATICS */
553 felec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
555 /* LENNARD-JONES DISPERSION/REPULSION */
557 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
558 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
559 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
560 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
561 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
563 d = _mm_sub_pd(r00,rswitch);
564 d = _mm_max_pd(d,_mm_setzero_pd());
565 d2 = _mm_mul_pd(d,d);
566 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)))))));
568 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
570 /* Evaluate switch function */
571 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
572 fvdw = _mm_sub_pd( _mm_mul_pd(fvdw,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
573 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
575 fscal = _mm_add_pd(felec,fvdw);
577 fscal = _mm_and_pd(fscal,cutoff_mask);
579 /* Calculate temporary vectorial force */
580 tx = _mm_mul_pd(fscal,dx00);
581 ty = _mm_mul_pd(fscal,dy00);
582 tz = _mm_mul_pd(fscal,dz00);
584 /* Update vectorial force */
585 fix0 = _mm_add_pd(fix0,tx);
586 fiy0 = _mm_add_pd(fiy0,ty);
587 fiz0 = _mm_add_pd(fiz0,tz);
589 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,tx,ty,tz);
593 /* Inner loop uses 61 flops */
600 j_coord_offsetA = DIM*jnrA;
602 /* load j atom coordinates */
603 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
606 /* Calculate displacement vector */
607 dx00 = _mm_sub_pd(ix0,jx0);
608 dy00 = _mm_sub_pd(iy0,jy0);
609 dz00 = _mm_sub_pd(iz0,jz0);
611 /* Calculate squared distance and things based on it */
612 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
614 rinv00 = gmx_mm_invsqrt_pd(rsq00);
616 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
618 /* Load parameters for j particles */
619 jq0 = _mm_load_sd(charge+jnrA+0);
620 vdwjidx0A = 2*vdwtype[jnrA+0];
622 /**************************
623 * CALCULATE INTERACTIONS *
624 **************************/
626 if (gmx_mm_any_lt(rsq00,rcutoff2))
629 r00 = _mm_mul_pd(rsq00,rinv00);
631 /* Compute parameters for interactions between i and j atoms */
632 qq00 = _mm_mul_pd(iq0,jq0);
633 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
635 /* REACTION-FIELD ELECTROSTATICS */
636 felec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
638 /* LENNARD-JONES DISPERSION/REPULSION */
640 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
641 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
642 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
643 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
644 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
646 d = _mm_sub_pd(r00,rswitch);
647 d = _mm_max_pd(d,_mm_setzero_pd());
648 d2 = _mm_mul_pd(d,d);
649 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)))))));
651 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
653 /* Evaluate switch function */
654 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
655 fvdw = _mm_sub_pd( _mm_mul_pd(fvdw,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
656 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
658 fscal = _mm_add_pd(felec,fvdw);
660 fscal = _mm_and_pd(fscal,cutoff_mask);
662 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
664 /* Calculate temporary vectorial force */
665 tx = _mm_mul_pd(fscal,dx00);
666 ty = _mm_mul_pd(fscal,dy00);
667 tz = _mm_mul_pd(fscal,dz00);
669 /* Update vectorial force */
670 fix0 = _mm_add_pd(fix0,tx);
671 fiy0 = _mm_add_pd(fiy0,ty);
672 fiz0 = _mm_add_pd(fiz0,tz);
674 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,tx,ty,tz);
678 /* Inner loop uses 61 flops */
681 /* End of innermost loop */
683 gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
684 f+i_coord_offset,fshift+i_shift_offset);
686 /* Increment number of inner iterations */
687 inneriter += j_index_end - j_index_start;
689 /* Outer loop uses 7 flops */
692 /* Increment number of outer iterations */
695 /* Update outer/inner flops */
697 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*61);