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36 * Note: this file was generated by the GROMACS avx_128_fma_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_avx_128_fma_double.h"
50 #include "kernelutil_x86_avx_128_fma_double.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSw_GeomP1P1_VF_avx_128_fma_double
54 * Electrostatics interaction: ReactionField
55 * VdW interaction: LennardJones
56 * Geometry: Particle-Particle
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecRFCut_VdwLJSw_GeomP1P1_VF_avx_128_fma_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;
84 int vdwjidx0A,vdwjidx0B;
85 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
86 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
87 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
90 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
93 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
94 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
95 __m128d rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
96 real rswitch_scalar,d_scalar;
97 __m128d dummy_mask,cutoff_mask;
98 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
99 __m128d one = _mm_set1_pd(1.0);
100 __m128d two = _mm_set1_pd(2.0);
106 jindex = nlist->jindex;
108 shiftidx = nlist->shift;
110 shiftvec = fr->shift_vec[0];
111 fshift = fr->fshift[0];
112 facel = _mm_set1_pd(fr->epsfac);
113 charge = mdatoms->chargeA;
114 krf = _mm_set1_pd(fr->ic->k_rf);
115 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
116 crf = _mm_set1_pd(fr->ic->c_rf);
117 nvdwtype = fr->ntype;
119 vdwtype = mdatoms->typeA;
121 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
122 rcutoff_scalar = fr->rcoulomb;
123 rcutoff = _mm_set1_pd(rcutoff_scalar);
124 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
126 rswitch_scalar = fr->rvdw_switch;
127 rswitch = _mm_set1_pd(rswitch_scalar);
128 /* Setup switch parameters */
129 d_scalar = rcutoff_scalar-rswitch_scalar;
130 d = _mm_set1_pd(d_scalar);
131 swV3 = _mm_set1_pd(-10.0/(d_scalar*d_scalar*d_scalar));
132 swV4 = _mm_set1_pd( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
133 swV5 = _mm_set1_pd( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
134 swF2 = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar));
135 swF3 = _mm_set1_pd( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
136 swF4 = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
138 /* Avoid stupid compiler warnings */
146 /* Start outer loop over neighborlists */
147 for(iidx=0; iidx<nri; iidx++)
149 /* Load shift vector for this list */
150 i_shift_offset = DIM*shiftidx[iidx];
152 /* Load limits for loop over neighbors */
153 j_index_start = jindex[iidx];
154 j_index_end = jindex[iidx+1];
156 /* Get outer coordinate index */
158 i_coord_offset = DIM*inr;
160 /* Load i particle coords and add shift vector */
161 gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
163 fix0 = _mm_setzero_pd();
164 fiy0 = _mm_setzero_pd();
165 fiz0 = _mm_setzero_pd();
167 /* Load parameters for i particles */
168 iq0 = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
169 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
171 /* Reset potential sums */
172 velecsum = _mm_setzero_pd();
173 vvdwsum = _mm_setzero_pd();
175 /* Start inner kernel loop */
176 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
179 /* Get j neighbor index, and coordinate index */
182 j_coord_offsetA = DIM*jnrA;
183 j_coord_offsetB = DIM*jnrB;
185 /* load j atom coordinates */
186 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
189 /* Calculate displacement vector */
190 dx00 = _mm_sub_pd(ix0,jx0);
191 dy00 = _mm_sub_pd(iy0,jy0);
192 dz00 = _mm_sub_pd(iz0,jz0);
194 /* Calculate squared distance and things based on it */
195 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
197 rinv00 = gmx_mm_invsqrt_pd(rsq00);
199 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
201 /* Load parameters for j particles */
202 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
203 vdwjidx0A = 2*vdwtype[jnrA+0];
204 vdwjidx0B = 2*vdwtype[jnrB+0];
206 /**************************
207 * CALCULATE INTERACTIONS *
208 **************************/
210 if (gmx_mm_any_lt(rsq00,rcutoff2))
213 r00 = _mm_mul_pd(rsq00,rinv00);
215 /* Compute parameters for interactions between i and j atoms */
216 qq00 = _mm_mul_pd(iq0,jq0);
217 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
218 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
220 /* REACTION-FIELD ELECTROSTATICS */
221 velec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_macc_pd(krf,rsq00,rinv00),crf));
222 felec = _mm_mul_pd(qq00,_mm_msub_pd(rinv00,rinvsq00,krf2));
224 /* LENNARD-JONES DISPERSION/REPULSION */
226 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
227 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
228 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
229 vvdw = _mm_msub_pd( vvdw12,one_twelfth, _mm_mul_pd(vvdw6,one_sixth) );
230 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
232 d = _mm_sub_pd(r00,rswitch);
233 d = _mm_max_pd(d,_mm_setzero_pd());
234 d2 = _mm_mul_pd(d,d);
235 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_macc_pd(d,_mm_macc_pd(d,swV5,swV4),swV3))));
237 dsw = _mm_mul_pd(d2,_mm_macc_pd(d,_mm_macc_pd(d,swF4,swF3),swF2));
239 /* Evaluate switch function */
240 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
241 fvdw = _mm_msub_pd( fvdw,sw , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
242 vvdw = _mm_mul_pd(vvdw,sw);
243 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
245 /* Update potential sum for this i atom from the interaction with this j atom. */
246 velec = _mm_and_pd(velec,cutoff_mask);
247 velecsum = _mm_add_pd(velecsum,velec);
248 vvdw = _mm_and_pd(vvdw,cutoff_mask);
249 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
251 fscal = _mm_add_pd(felec,fvdw);
253 fscal = _mm_and_pd(fscal,cutoff_mask);
255 /* Update vectorial force */
256 fix0 = _mm_macc_pd(dx00,fscal,fix0);
257 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
258 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
260 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,
261 _mm_mul_pd(dx00,fscal),
262 _mm_mul_pd(dy00,fscal),
263 _mm_mul_pd(dz00,fscal));
267 /* Inner loop uses 73 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_macc_pd(krf,rsq00,rinv00),crf));
311 felec = _mm_mul_pd(qq00,_mm_msub_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_msub_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_macc_pd(d,_mm_macc_pd(d,swV5,swV4),swV3))));
326 dsw = _mm_mul_pd(d2,_mm_macc_pd(d,_mm_macc_pd(d,swF4,swF3),swF2));
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_msub_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 /* Update vectorial force */
349 fix0 = _mm_macc_pd(dx00,fscal,fix0);
350 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
351 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
353 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,
354 _mm_mul_pd(dx00,fscal),
355 _mm_mul_pd(dy00,fscal),
356 _mm_mul_pd(dz00,fscal));
360 /* Inner loop uses 73 flops */
363 /* End of innermost loop */
365 gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
366 f+i_coord_offset,fshift+i_shift_offset);
369 /* Update potential energies */
370 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
371 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
373 /* Increment number of inner iterations */
374 inneriter += j_index_end - j_index_start;
376 /* Outer loop uses 9 flops */
379 /* Increment number of outer iterations */
382 /* Update outer/inner flops */
384 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*73);
387 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSw_GeomP1P1_F_avx_128_fma_double
388 * Electrostatics interaction: ReactionField
389 * VdW interaction: LennardJones
390 * Geometry: Particle-Particle
391 * Calculate force/pot: Force
394 nb_kernel_ElecRFCut_VdwLJSw_GeomP1P1_F_avx_128_fma_double
395 (t_nblist * gmx_restrict nlist,
396 rvec * gmx_restrict xx,
397 rvec * gmx_restrict ff,
398 t_forcerec * gmx_restrict fr,
399 t_mdatoms * gmx_restrict mdatoms,
400 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
401 t_nrnb * gmx_restrict nrnb)
403 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
404 * just 0 for non-waters.
405 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
406 * jnr indices corresponding to data put in the four positions in the SIMD register.
408 int i_shift_offset,i_coord_offset,outeriter,inneriter;
409 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
411 int j_coord_offsetA,j_coord_offsetB;
412 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
414 real *shiftvec,*fshift,*x,*f;
415 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
417 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
418 int vdwjidx0A,vdwjidx0B;
419 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
420 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
421 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
424 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
427 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
428 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
429 __m128d rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
430 real rswitch_scalar,d_scalar;
431 __m128d dummy_mask,cutoff_mask;
432 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
433 __m128d one = _mm_set1_pd(1.0);
434 __m128d two = _mm_set1_pd(2.0);
440 jindex = nlist->jindex;
442 shiftidx = nlist->shift;
444 shiftvec = fr->shift_vec[0];
445 fshift = fr->fshift[0];
446 facel = _mm_set1_pd(fr->epsfac);
447 charge = mdatoms->chargeA;
448 krf = _mm_set1_pd(fr->ic->k_rf);
449 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
450 crf = _mm_set1_pd(fr->ic->c_rf);
451 nvdwtype = fr->ntype;
453 vdwtype = mdatoms->typeA;
455 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
456 rcutoff_scalar = fr->rcoulomb;
457 rcutoff = _mm_set1_pd(rcutoff_scalar);
458 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
460 rswitch_scalar = fr->rvdw_switch;
461 rswitch = _mm_set1_pd(rswitch_scalar);
462 /* Setup switch parameters */
463 d_scalar = rcutoff_scalar-rswitch_scalar;
464 d = _mm_set1_pd(d_scalar);
465 swV3 = _mm_set1_pd(-10.0/(d_scalar*d_scalar*d_scalar));
466 swV4 = _mm_set1_pd( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
467 swV5 = _mm_set1_pd( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
468 swF2 = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar));
469 swF3 = _mm_set1_pd( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
470 swF4 = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
472 /* Avoid stupid compiler warnings */
480 /* Start outer loop over neighborlists */
481 for(iidx=0; iidx<nri; iidx++)
483 /* Load shift vector for this list */
484 i_shift_offset = DIM*shiftidx[iidx];
486 /* Load limits for loop over neighbors */
487 j_index_start = jindex[iidx];
488 j_index_end = jindex[iidx+1];
490 /* Get outer coordinate index */
492 i_coord_offset = DIM*inr;
494 /* Load i particle coords and add shift vector */
495 gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
497 fix0 = _mm_setzero_pd();
498 fiy0 = _mm_setzero_pd();
499 fiz0 = _mm_setzero_pd();
501 /* Load parameters for i particles */
502 iq0 = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
503 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
505 /* Start inner kernel loop */
506 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
509 /* Get j neighbor index, and coordinate index */
512 j_coord_offsetA = DIM*jnrA;
513 j_coord_offsetB = DIM*jnrB;
515 /* load j atom coordinates */
516 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
519 /* Calculate displacement vector */
520 dx00 = _mm_sub_pd(ix0,jx0);
521 dy00 = _mm_sub_pd(iy0,jy0);
522 dz00 = _mm_sub_pd(iz0,jz0);
524 /* Calculate squared distance and things based on it */
525 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
527 rinv00 = gmx_mm_invsqrt_pd(rsq00);
529 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
531 /* Load parameters for j particles */
532 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
533 vdwjidx0A = 2*vdwtype[jnrA+0];
534 vdwjidx0B = 2*vdwtype[jnrB+0];
536 /**************************
537 * CALCULATE INTERACTIONS *
538 **************************/
540 if (gmx_mm_any_lt(rsq00,rcutoff2))
543 r00 = _mm_mul_pd(rsq00,rinv00);
545 /* Compute parameters for interactions between i and j atoms */
546 qq00 = _mm_mul_pd(iq0,jq0);
547 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
548 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
550 /* REACTION-FIELD ELECTROSTATICS */
551 felec = _mm_mul_pd(qq00,_mm_msub_pd(rinv00,rinvsq00,krf2));
553 /* LENNARD-JONES DISPERSION/REPULSION */
555 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
556 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
557 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
558 vvdw = _mm_msub_pd( vvdw12,one_twelfth, _mm_mul_pd(vvdw6,one_sixth) );
559 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
561 d = _mm_sub_pd(r00,rswitch);
562 d = _mm_max_pd(d,_mm_setzero_pd());
563 d2 = _mm_mul_pd(d,d);
564 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_macc_pd(d,_mm_macc_pd(d,swV5,swV4),swV3))));
566 dsw = _mm_mul_pd(d2,_mm_macc_pd(d,_mm_macc_pd(d,swF4,swF3),swF2));
568 /* Evaluate switch function */
569 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
570 fvdw = _mm_msub_pd( fvdw,sw , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
571 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
573 fscal = _mm_add_pd(felec,fvdw);
575 fscal = _mm_and_pd(fscal,cutoff_mask);
577 /* Update vectorial force */
578 fix0 = _mm_macc_pd(dx00,fscal,fix0);
579 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
580 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
582 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,
583 _mm_mul_pd(dx00,fscal),
584 _mm_mul_pd(dy00,fscal),
585 _mm_mul_pd(dz00,fscal));
589 /* Inner loop uses 64 flops */
596 j_coord_offsetA = DIM*jnrA;
598 /* load j atom coordinates */
599 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
602 /* Calculate displacement vector */
603 dx00 = _mm_sub_pd(ix0,jx0);
604 dy00 = _mm_sub_pd(iy0,jy0);
605 dz00 = _mm_sub_pd(iz0,jz0);
607 /* Calculate squared distance and things based on it */
608 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
610 rinv00 = gmx_mm_invsqrt_pd(rsq00);
612 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
614 /* Load parameters for j particles */
615 jq0 = _mm_load_sd(charge+jnrA+0);
616 vdwjidx0A = 2*vdwtype[jnrA+0];
618 /**************************
619 * CALCULATE INTERACTIONS *
620 **************************/
622 if (gmx_mm_any_lt(rsq00,rcutoff2))
625 r00 = _mm_mul_pd(rsq00,rinv00);
627 /* Compute parameters for interactions between i and j atoms */
628 qq00 = _mm_mul_pd(iq0,jq0);
629 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
631 /* REACTION-FIELD ELECTROSTATICS */
632 felec = _mm_mul_pd(qq00,_mm_msub_pd(rinv00,rinvsq00,krf2));
634 /* LENNARD-JONES DISPERSION/REPULSION */
636 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
637 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
638 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
639 vvdw = _mm_msub_pd( vvdw12,one_twelfth, _mm_mul_pd(vvdw6,one_sixth) );
640 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
642 d = _mm_sub_pd(r00,rswitch);
643 d = _mm_max_pd(d,_mm_setzero_pd());
644 d2 = _mm_mul_pd(d,d);
645 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_macc_pd(d,_mm_macc_pd(d,swV5,swV4),swV3))));
647 dsw = _mm_mul_pd(d2,_mm_macc_pd(d,_mm_macc_pd(d,swF4,swF3),swF2));
649 /* Evaluate switch function */
650 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
651 fvdw = _mm_msub_pd( fvdw,sw , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
652 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
654 fscal = _mm_add_pd(felec,fvdw);
656 fscal = _mm_and_pd(fscal,cutoff_mask);
658 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
660 /* Update vectorial force */
661 fix0 = _mm_macc_pd(dx00,fscal,fix0);
662 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
663 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
665 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,
666 _mm_mul_pd(dx00,fscal),
667 _mm_mul_pd(dy00,fscal),
668 _mm_mul_pd(dz00,fscal));
672 /* Inner loop uses 64 flops */
675 /* End of innermost loop */
677 gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
678 f+i_coord_offset,fshift+i_shift_offset);
680 /* Increment number of inner iterations */
681 inneriter += j_index_end - j_index_start;
683 /* Outer loop uses 7 flops */
686 /* Increment number of outer iterations */
689 /* Update outer/inner flops */
691 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*64);