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36 * Note: this file was generated by the GROMACS avx_128_fma_double kernel generator.
42 #include "../nb_kernel.h"
43 #include "gromacs/legacyheaders/types/simple.h"
44 #include "gromacs/math/vec.h"
45 #include "gromacs/legacyheaders/nrnb.h"
47 #include "gromacs/simd/math_x86_avx_128_fma_double.h"
48 #include "kernelutil_x86_avx_128_fma_double.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecEwSw_VdwNone_GeomP1P1_VF_avx_128_fma_double
52 * Electrostatics interaction: Ewald
53 * VdW interaction: None
54 * Geometry: Particle-Particle
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecEwSw_VdwNone_GeomP1P1_VF_avx_128_fma_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 ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
90 __m128d rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
91 real rswitch_scalar,d_scalar;
92 __m128d dummy_mask,cutoff_mask;
93 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
94 __m128d one = _mm_set1_pd(1.0);
95 __m128d two = _mm_set1_pd(2.0);
101 jindex = nlist->jindex;
103 shiftidx = nlist->shift;
105 shiftvec = fr->shift_vec[0];
106 fshift = fr->fshift[0];
107 facel = _mm_set1_pd(fr->epsfac);
108 charge = mdatoms->chargeA;
110 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
111 ewtab = fr->ic->tabq_coul_FDV0;
112 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
113 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
115 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
116 rcutoff_scalar = fr->rcoulomb;
117 rcutoff = _mm_set1_pd(rcutoff_scalar);
118 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
120 rswitch_scalar = fr->rcoulomb_switch;
121 rswitch = _mm_set1_pd(rswitch_scalar);
122 /* Setup switch parameters */
123 d_scalar = rcutoff_scalar-rswitch_scalar;
124 d = _mm_set1_pd(d_scalar);
125 swV3 = _mm_set1_pd(-10.0/(d_scalar*d_scalar*d_scalar));
126 swV4 = _mm_set1_pd( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
127 swV5 = _mm_set1_pd( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
128 swF2 = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar));
129 swF3 = _mm_set1_pd( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
130 swF4 = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
132 /* Avoid stupid compiler warnings */
140 /* Start outer loop over neighborlists */
141 for(iidx=0; iidx<nri; iidx++)
143 /* Load shift vector for this list */
144 i_shift_offset = DIM*shiftidx[iidx];
146 /* Load limits for loop over neighbors */
147 j_index_start = jindex[iidx];
148 j_index_end = jindex[iidx+1];
150 /* Get outer coordinate index */
152 i_coord_offset = DIM*inr;
154 /* Load i particle coords and add shift vector */
155 gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
157 fix0 = _mm_setzero_pd();
158 fiy0 = _mm_setzero_pd();
159 fiz0 = _mm_setzero_pd();
161 /* Load parameters for i particles */
162 iq0 = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
164 /* Reset potential sums */
165 velecsum = _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);
186 /* Calculate squared distance and things based on it */
187 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
189 rinv00 = gmx_mm_invsqrt_pd(rsq00);
191 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
193 /* Load parameters for j particles */
194 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
196 /**************************
197 * CALCULATE INTERACTIONS *
198 **************************/
200 if (gmx_mm_any_lt(rsq00,rcutoff2))
203 r00 = _mm_mul_pd(rsq00,rinv00);
205 /* Compute parameters for interactions between i and j atoms */
206 qq00 = _mm_mul_pd(iq0,jq0);
208 /* EWALD ELECTROSTATICS */
210 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
211 ewrt = _mm_mul_pd(r00,ewtabscale);
212 ewitab = _mm_cvttpd_epi32(ewrt);
214 eweps = _mm_frcz_pd(ewrt);
216 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
218 twoeweps = _mm_add_pd(eweps,eweps);
219 ewitab = _mm_slli_epi32(ewitab,2);
220 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
221 ewtabD = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
222 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
223 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
224 ewtabFn = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
225 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
226 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
227 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
228 velec = _mm_mul_pd(qq00,_mm_sub_pd(rinv00,velec));
229 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
231 d = _mm_sub_pd(r00,rswitch);
232 d = _mm_max_pd(d,_mm_setzero_pd());
233 d2 = _mm_mul_pd(d,d);
234 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_macc_pd(d,_mm_macc_pd(d,swV5,swV4),swV3))));
236 dsw = _mm_mul_pd(d2,_mm_macc_pd(d,_mm_macc_pd(d,swF4,swF3),swF2));
238 /* Evaluate switch function */
239 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
240 felec = _mm_msub_pd( felec,sw , _mm_mul_pd(rinv00,_mm_mul_pd(velec,dsw)) );
241 velec = _mm_mul_pd(velec,sw);
242 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
244 /* Update potential sum for this i atom from the interaction with this j atom. */
245 velec = _mm_and_pd(velec,cutoff_mask);
246 velecsum = _mm_add_pd(velecsum,velec);
250 fscal = _mm_and_pd(fscal,cutoff_mask);
252 /* Update vectorial force */
253 fix0 = _mm_macc_pd(dx00,fscal,fix0);
254 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
255 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
257 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,
258 _mm_mul_pd(dx00,fscal),
259 _mm_mul_pd(dy00,fscal),
260 _mm_mul_pd(dz00,fscal));
264 /* Inner loop uses 68 flops */
271 j_coord_offsetA = DIM*jnrA;
273 /* load j atom coordinates */
274 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
277 /* Calculate displacement vector */
278 dx00 = _mm_sub_pd(ix0,jx0);
279 dy00 = _mm_sub_pd(iy0,jy0);
280 dz00 = _mm_sub_pd(iz0,jz0);
282 /* Calculate squared distance and things based on it */
283 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
285 rinv00 = gmx_mm_invsqrt_pd(rsq00);
287 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
289 /* Load parameters for j particles */
290 jq0 = _mm_load_sd(charge+jnrA+0);
292 /**************************
293 * CALCULATE INTERACTIONS *
294 **************************/
296 if (gmx_mm_any_lt(rsq00,rcutoff2))
299 r00 = _mm_mul_pd(rsq00,rinv00);
301 /* Compute parameters for interactions between i and j atoms */
302 qq00 = _mm_mul_pd(iq0,jq0);
304 /* EWALD ELECTROSTATICS */
306 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
307 ewrt = _mm_mul_pd(r00,ewtabscale);
308 ewitab = _mm_cvttpd_epi32(ewrt);
310 eweps = _mm_frcz_pd(ewrt);
312 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
314 twoeweps = _mm_add_pd(eweps,eweps);
315 ewitab = _mm_slli_epi32(ewitab,2);
316 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
317 ewtabD = _mm_setzero_pd();
318 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
319 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
320 ewtabFn = _mm_setzero_pd();
321 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
322 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
323 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
324 velec = _mm_mul_pd(qq00,_mm_sub_pd(rinv00,velec));
325 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
327 d = _mm_sub_pd(r00,rswitch);
328 d = _mm_max_pd(d,_mm_setzero_pd());
329 d2 = _mm_mul_pd(d,d);
330 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_macc_pd(d,_mm_macc_pd(d,swV5,swV4),swV3))));
332 dsw = _mm_mul_pd(d2,_mm_macc_pd(d,_mm_macc_pd(d,swF4,swF3),swF2));
334 /* Evaluate switch function */
335 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
336 felec = _mm_msub_pd( felec,sw , _mm_mul_pd(rinv00,_mm_mul_pd(velec,dsw)) );
337 velec = _mm_mul_pd(velec,sw);
338 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
340 /* Update potential sum for this i atom from the interaction with this j atom. */
341 velec = _mm_and_pd(velec,cutoff_mask);
342 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
343 velecsum = _mm_add_pd(velecsum,velec);
347 fscal = _mm_and_pd(fscal,cutoff_mask);
349 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
351 /* Update vectorial force */
352 fix0 = _mm_macc_pd(dx00,fscal,fix0);
353 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
354 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
356 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,
357 _mm_mul_pd(dx00,fscal),
358 _mm_mul_pd(dy00,fscal),
359 _mm_mul_pd(dz00,fscal));
363 /* Inner loop uses 68 flops */
366 /* End of innermost loop */
368 gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
369 f+i_coord_offset,fshift+i_shift_offset);
372 /* Update potential energies */
373 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
375 /* Increment number of inner iterations */
376 inneriter += j_index_end - j_index_start;
378 /* Outer loop uses 8 flops */
381 /* Increment number of outer iterations */
384 /* Update outer/inner flops */
386 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VF,outeriter*8 + inneriter*68);
389 * Gromacs nonbonded kernel: nb_kernel_ElecEwSw_VdwNone_GeomP1P1_F_avx_128_fma_double
390 * Electrostatics interaction: Ewald
391 * VdW interaction: None
392 * Geometry: Particle-Particle
393 * Calculate force/pot: Force
396 nb_kernel_ElecEwSw_VdwNone_GeomP1P1_F_avx_128_fma_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 ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
428 __m128d rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
429 real rswitch_scalar,d_scalar;
430 __m128d dummy_mask,cutoff_mask;
431 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
432 __m128d one = _mm_set1_pd(1.0);
433 __m128d two = _mm_set1_pd(2.0);
439 jindex = nlist->jindex;
441 shiftidx = nlist->shift;
443 shiftvec = fr->shift_vec[0];
444 fshift = fr->fshift[0];
445 facel = _mm_set1_pd(fr->epsfac);
446 charge = mdatoms->chargeA;
448 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
449 ewtab = fr->ic->tabq_coul_FDV0;
450 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
451 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
453 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
454 rcutoff_scalar = fr->rcoulomb;
455 rcutoff = _mm_set1_pd(rcutoff_scalar);
456 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
458 rswitch_scalar = fr->rcoulomb_switch;
459 rswitch = _mm_set1_pd(rswitch_scalar);
460 /* Setup switch parameters */
461 d_scalar = rcutoff_scalar-rswitch_scalar;
462 d = _mm_set1_pd(d_scalar);
463 swV3 = _mm_set1_pd(-10.0/(d_scalar*d_scalar*d_scalar));
464 swV4 = _mm_set1_pd( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
465 swV5 = _mm_set1_pd( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
466 swF2 = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar));
467 swF3 = _mm_set1_pd( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
468 swF4 = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
470 /* Avoid stupid compiler warnings */
478 /* Start outer loop over neighborlists */
479 for(iidx=0; iidx<nri; iidx++)
481 /* Load shift vector for this list */
482 i_shift_offset = DIM*shiftidx[iidx];
484 /* Load limits for loop over neighbors */
485 j_index_start = jindex[iidx];
486 j_index_end = jindex[iidx+1];
488 /* Get outer coordinate index */
490 i_coord_offset = DIM*inr;
492 /* Load i particle coords and add shift vector */
493 gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
495 fix0 = _mm_setzero_pd();
496 fiy0 = _mm_setzero_pd();
497 fiz0 = _mm_setzero_pd();
499 /* Load parameters for i particles */
500 iq0 = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
502 /* Start inner kernel loop */
503 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
506 /* Get j neighbor index, and coordinate index */
509 j_coord_offsetA = DIM*jnrA;
510 j_coord_offsetB = DIM*jnrB;
512 /* load j atom coordinates */
513 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
516 /* Calculate displacement vector */
517 dx00 = _mm_sub_pd(ix0,jx0);
518 dy00 = _mm_sub_pd(iy0,jy0);
519 dz00 = _mm_sub_pd(iz0,jz0);
521 /* Calculate squared distance and things based on it */
522 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
524 rinv00 = gmx_mm_invsqrt_pd(rsq00);
526 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
528 /* Load parameters for j particles */
529 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
531 /**************************
532 * CALCULATE INTERACTIONS *
533 **************************/
535 if (gmx_mm_any_lt(rsq00,rcutoff2))
538 r00 = _mm_mul_pd(rsq00,rinv00);
540 /* Compute parameters for interactions between i and j atoms */
541 qq00 = _mm_mul_pd(iq0,jq0);
543 /* EWALD ELECTROSTATICS */
545 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
546 ewrt = _mm_mul_pd(r00,ewtabscale);
547 ewitab = _mm_cvttpd_epi32(ewrt);
549 eweps = _mm_frcz_pd(ewrt);
551 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
553 twoeweps = _mm_add_pd(eweps,eweps);
554 ewitab = _mm_slli_epi32(ewitab,2);
555 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
556 ewtabD = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
557 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
558 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
559 ewtabFn = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
560 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
561 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
562 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
563 velec = _mm_mul_pd(qq00,_mm_sub_pd(rinv00,velec));
564 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
566 d = _mm_sub_pd(r00,rswitch);
567 d = _mm_max_pd(d,_mm_setzero_pd());
568 d2 = _mm_mul_pd(d,d);
569 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_macc_pd(d,_mm_macc_pd(d,swV5,swV4),swV3))));
571 dsw = _mm_mul_pd(d2,_mm_macc_pd(d,_mm_macc_pd(d,swF4,swF3),swF2));
573 /* Evaluate switch function */
574 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
575 felec = _mm_msub_pd( felec,sw , _mm_mul_pd(rinv00,_mm_mul_pd(velec,dsw)) );
576 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
580 fscal = _mm_and_pd(fscal,cutoff_mask);
582 /* Update vectorial force */
583 fix0 = _mm_macc_pd(dx00,fscal,fix0);
584 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
585 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
587 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,
588 _mm_mul_pd(dx00,fscal),
589 _mm_mul_pd(dy00,fscal),
590 _mm_mul_pd(dz00,fscal));
594 /* Inner loop uses 65 flops */
601 j_coord_offsetA = DIM*jnrA;
603 /* load j atom coordinates */
604 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
607 /* Calculate displacement vector */
608 dx00 = _mm_sub_pd(ix0,jx0);
609 dy00 = _mm_sub_pd(iy0,jy0);
610 dz00 = _mm_sub_pd(iz0,jz0);
612 /* Calculate squared distance and things based on it */
613 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
615 rinv00 = gmx_mm_invsqrt_pd(rsq00);
617 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
619 /* Load parameters for j particles */
620 jq0 = _mm_load_sd(charge+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);
634 /* EWALD ELECTROSTATICS */
636 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
637 ewrt = _mm_mul_pd(r00,ewtabscale);
638 ewitab = _mm_cvttpd_epi32(ewrt);
640 eweps = _mm_frcz_pd(ewrt);
642 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
644 twoeweps = _mm_add_pd(eweps,eweps);
645 ewitab = _mm_slli_epi32(ewitab,2);
646 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
647 ewtabD = _mm_setzero_pd();
648 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
649 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
650 ewtabFn = _mm_setzero_pd();
651 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
652 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
653 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
654 velec = _mm_mul_pd(qq00,_mm_sub_pd(rinv00,velec));
655 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
657 d = _mm_sub_pd(r00,rswitch);
658 d = _mm_max_pd(d,_mm_setzero_pd());
659 d2 = _mm_mul_pd(d,d);
660 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_macc_pd(d,_mm_macc_pd(d,swV5,swV4),swV3))));
662 dsw = _mm_mul_pd(d2,_mm_macc_pd(d,_mm_macc_pd(d,swF4,swF3),swF2));
664 /* Evaluate switch function */
665 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
666 felec = _mm_msub_pd( felec,sw , _mm_mul_pd(rinv00,_mm_mul_pd(velec,dsw)) );
667 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
671 fscal = _mm_and_pd(fscal,cutoff_mask);
673 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
675 /* Update vectorial force */
676 fix0 = _mm_macc_pd(dx00,fscal,fix0);
677 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
678 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
680 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,
681 _mm_mul_pd(dx00,fscal),
682 _mm_mul_pd(dy00,fscal),
683 _mm_mul_pd(dz00,fscal));
687 /* Inner loop uses 65 flops */
690 /* End of innermost loop */
692 gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
693 f+i_coord_offset,fshift+i_shift_offset);
695 /* Increment number of inner iterations */
696 inneriter += j_index_end - j_index_start;
698 /* Outer loop uses 7 flops */
701 /* Increment number of outer iterations */
704 /* Update outer/inner flops */
706 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_F,outeriter*7 + inneriter*65);