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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/gmxlib/nrnb.h"
47 #include "kernelutil_x86_avx_128_fma_double.h"
50 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJ_GeomP1P1_VF_avx_128_fma_double
51 * Electrostatics interaction: Ewald
52 * VdW interaction: LennardJones
53 * Geometry: Particle-Particle
54 * Calculate force/pot: PotentialAndForce
57 nb_kernel_ElecEw_VdwLJ_GeomP1P1_VF_avx_128_fma_double
58 (t_nblist
* gmx_restrict nlist
,
59 rvec
* gmx_restrict xx
,
60 rvec
* gmx_restrict ff
,
61 struct t_forcerec
* gmx_restrict fr
,
62 t_mdatoms
* gmx_restrict mdatoms
,
63 nb_kernel_data_t gmx_unused
* gmx_restrict kernel_data
,
64 t_nrnb
* gmx_restrict nrnb
)
66 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
67 * just 0 for non-waters.
68 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
69 * jnr indices corresponding to data put in the four positions in the SIMD register.
71 int i_shift_offset
,i_coord_offset
,outeriter
,inneriter
;
72 int j_index_start
,j_index_end
,jidx
,nri
,inr
,ggid
,iidx
;
74 int j_coord_offsetA
,j_coord_offsetB
;
75 int *iinr
,*jindex
,*jjnr
,*shiftidx
,*gid
;
77 real
*shiftvec
,*fshift
,*x
,*f
;
78 __m128d tx
,ty
,tz
,fscal
,rcutoff
,rcutoff2
,jidxall
;
80 __m128d ix0
,iy0
,iz0
,fix0
,fiy0
,fiz0
,iq0
,isai0
;
81 int vdwjidx0A
,vdwjidx0B
;
82 __m128d jx0
,jy0
,jz0
,fjx0
,fjy0
,fjz0
,jq0
,isaj0
;
83 __m128d dx00
,dy00
,dz00
,rsq00
,rinv00
,rinvsq00
,r00
,qq00
,c6_00
,c12_00
;
84 __m128d velec
,felec
,velecsum
,facel
,crf
,krf
,krf2
;
87 __m128d rinvsix
,rvdw
,vvdw
,vvdw6
,vvdw12
,fvdw
,fvdw6
,fvdw12
,vvdwsum
,sh_vdw_invrcut6
;
90 __m128d one_sixth
= _mm_set1_pd(1.0/6.0);
91 __m128d one_twelfth
= _mm_set1_pd(1.0/12.0);
93 __m128d ewtabscale
,eweps
,twoeweps
,sh_ewald
,ewrt
,ewtabhalfspace
,ewtabF
,ewtabFn
,ewtabD
,ewtabV
;
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
->ic
->epsfac
);
111 charge
= mdatoms
->chargeA
;
112 nvdwtype
= fr
->ntype
;
114 vdwtype
= mdatoms
->typeA
;
116 sh_ewald
= _mm_set1_pd(fr
->ic
->sh_ewald
);
117 ewtab
= fr
->ic
->tabq_coul_FDV0
;
118 ewtabscale
= _mm_set1_pd(fr
->ic
->tabq_scale
);
119 ewtabhalfspace
= _mm_set1_pd(0.5/fr
->ic
->tabq_scale
);
121 /* Avoid stupid compiler warnings */
129 /* Start outer loop over neighborlists */
130 for(iidx
=0; iidx
<nri
; iidx
++)
132 /* Load shift vector for this list */
133 i_shift_offset
= DIM
*shiftidx
[iidx
];
135 /* Load limits for loop over neighbors */
136 j_index_start
= jindex
[iidx
];
137 j_index_end
= jindex
[iidx
+1];
139 /* Get outer coordinate index */
141 i_coord_offset
= DIM
*inr
;
143 /* Load i particle coords and add shift vector */
144 gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec
+i_shift_offset
,x
+i_coord_offset
,&ix0
,&iy0
,&iz0
);
146 fix0
= _mm_setzero_pd();
147 fiy0
= _mm_setzero_pd();
148 fiz0
= _mm_setzero_pd();
150 /* Load parameters for i particles */
151 iq0
= _mm_mul_pd(facel
,_mm_load1_pd(charge
+inr
+0));
152 vdwioffset0
= 2*nvdwtype
*vdwtype
[inr
+0];
154 /* Reset potential sums */
155 velecsum
= _mm_setzero_pd();
156 vvdwsum
= _mm_setzero_pd();
158 /* Start inner kernel loop */
159 for(jidx
=j_index_start
; jidx
<j_index_end
-1; jidx
+=2)
162 /* Get j neighbor index, and coordinate index */
165 j_coord_offsetA
= DIM
*jnrA
;
166 j_coord_offsetB
= DIM
*jnrB
;
168 /* load j atom coordinates */
169 gmx_mm_load_1rvec_2ptr_swizzle_pd(x
+j_coord_offsetA
,x
+j_coord_offsetB
,
172 /* Calculate displacement vector */
173 dx00
= _mm_sub_pd(ix0
,jx0
);
174 dy00
= _mm_sub_pd(iy0
,jy0
);
175 dz00
= _mm_sub_pd(iz0
,jz0
);
177 /* Calculate squared distance and things based on it */
178 rsq00
= gmx_mm_calc_rsq_pd(dx00
,dy00
,dz00
);
180 rinv00
= avx128fma_invsqrt_d(rsq00
);
182 rinvsq00
= _mm_mul_pd(rinv00
,rinv00
);
184 /* Load parameters for j particles */
185 jq0
= gmx_mm_load_2real_swizzle_pd(charge
+jnrA
+0,charge
+jnrB
+0);
186 vdwjidx0A
= 2*vdwtype
[jnrA
+0];
187 vdwjidx0B
= 2*vdwtype
[jnrB
+0];
189 /**************************
190 * CALCULATE INTERACTIONS *
191 **************************/
193 r00
= _mm_mul_pd(rsq00
,rinv00
);
195 /* Compute parameters for interactions between i and j atoms */
196 qq00
= _mm_mul_pd(iq0
,jq0
);
197 gmx_mm_load_2pair_swizzle_pd(vdwparam
+vdwioffset0
+vdwjidx0A
,
198 vdwparam
+vdwioffset0
+vdwjidx0B
,&c6_00
,&c12_00
);
200 /* EWALD ELECTROSTATICS */
202 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
203 ewrt
= _mm_mul_pd(r00
,ewtabscale
);
204 ewitab
= _mm_cvttpd_epi32(ewrt
);
206 eweps
= _mm_frcz_pd(ewrt
);
208 eweps
= _mm_sub_pd(ewrt
,_mm_round_pd(ewrt
, _MM_FROUND_FLOOR
));
210 twoeweps
= _mm_add_pd(eweps
,eweps
);
211 ewitab
= _mm_slli_epi32(ewitab
,2);
212 ewtabF
= _mm_load_pd( ewtab
+ _mm_extract_epi32(ewitab
,0) );
213 ewtabD
= _mm_load_pd( ewtab
+ _mm_extract_epi32(ewitab
,1) );
214 GMX_MM_TRANSPOSE2_PD(ewtabF
,ewtabD
);
215 ewtabV
= _mm_load_sd( ewtab
+ _mm_extract_epi32(ewitab
,0) +2);
216 ewtabFn
= _mm_load_sd( ewtab
+ _mm_extract_epi32(ewitab
,1) +2);
217 GMX_MM_TRANSPOSE2_PD(ewtabV
,ewtabFn
);
218 felec
= _mm_macc_pd(eweps
,ewtabD
,ewtabF
);
219 velec
= _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace
,eweps
) ,_mm_add_pd(ewtabF
,felec
), ewtabV
);
220 velec
= _mm_mul_pd(qq00
,_mm_sub_pd(rinv00
,velec
));
221 felec
= _mm_mul_pd(_mm_mul_pd(qq00
,rinv00
),_mm_sub_pd(rinvsq00
,felec
));
223 /* LENNARD-JONES DISPERSION/REPULSION */
225 rinvsix
= _mm_mul_pd(_mm_mul_pd(rinvsq00
,rinvsq00
),rinvsq00
);
226 vvdw6
= _mm_mul_pd(c6_00
,rinvsix
);
227 vvdw12
= _mm_mul_pd(c12_00
,_mm_mul_pd(rinvsix
,rinvsix
));
228 vvdw
= _mm_msub_pd( vvdw12
,one_twelfth
, _mm_mul_pd(vvdw6
,one_sixth
) );
229 fvdw
= _mm_mul_pd(_mm_sub_pd(vvdw12
,vvdw6
),rinvsq00
);
231 /* Update potential sum for this i atom from the interaction with this j atom. */
232 velecsum
= _mm_add_pd(velecsum
,velec
);
233 vvdwsum
= _mm_add_pd(vvdwsum
,vvdw
);
235 fscal
= _mm_add_pd(felec
,fvdw
);
237 /* Update vectorial force */
238 fix0
= _mm_macc_pd(dx00
,fscal
,fix0
);
239 fiy0
= _mm_macc_pd(dy00
,fscal
,fiy0
);
240 fiz0
= _mm_macc_pd(dz00
,fscal
,fiz0
);
242 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f
+j_coord_offsetA
,f
+j_coord_offsetB
,
243 _mm_mul_pd(dx00
,fscal
),
244 _mm_mul_pd(dy00
,fscal
),
245 _mm_mul_pd(dz00
,fscal
));
247 /* Inner loop uses 56 flops */
254 j_coord_offsetA
= DIM
*jnrA
;
256 /* load j atom coordinates */
257 gmx_mm_load_1rvec_1ptr_swizzle_pd(x
+j_coord_offsetA
,
260 /* Calculate displacement vector */
261 dx00
= _mm_sub_pd(ix0
,jx0
);
262 dy00
= _mm_sub_pd(iy0
,jy0
);
263 dz00
= _mm_sub_pd(iz0
,jz0
);
265 /* Calculate squared distance and things based on it */
266 rsq00
= gmx_mm_calc_rsq_pd(dx00
,dy00
,dz00
);
268 rinv00
= avx128fma_invsqrt_d(rsq00
);
270 rinvsq00
= _mm_mul_pd(rinv00
,rinv00
);
272 /* Load parameters for j particles */
273 jq0
= _mm_load_sd(charge
+jnrA
+0);
274 vdwjidx0A
= 2*vdwtype
[jnrA
+0];
276 /**************************
277 * CALCULATE INTERACTIONS *
278 **************************/
280 r00
= _mm_mul_pd(rsq00
,rinv00
);
282 /* Compute parameters for interactions between i and j atoms */
283 qq00
= _mm_mul_pd(iq0
,jq0
);
284 gmx_mm_load_1pair_swizzle_pd(vdwparam
+vdwioffset0
+vdwjidx0A
,&c6_00
,&c12_00
);
286 /* EWALD ELECTROSTATICS */
288 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
289 ewrt
= _mm_mul_pd(r00
,ewtabscale
);
290 ewitab
= _mm_cvttpd_epi32(ewrt
);
292 eweps
= _mm_frcz_pd(ewrt
);
294 eweps
= _mm_sub_pd(ewrt
,_mm_round_pd(ewrt
, _MM_FROUND_FLOOR
));
296 twoeweps
= _mm_add_pd(eweps
,eweps
);
297 ewitab
= _mm_slli_epi32(ewitab
,2);
298 ewtabF
= _mm_load_pd( ewtab
+ _mm_extract_epi32(ewitab
,0) );
299 ewtabD
= _mm_setzero_pd();
300 GMX_MM_TRANSPOSE2_PD(ewtabF
,ewtabD
);
301 ewtabV
= _mm_load_sd( ewtab
+ _mm_extract_epi32(ewitab
,0) +2);
302 ewtabFn
= _mm_setzero_pd();
303 GMX_MM_TRANSPOSE2_PD(ewtabV
,ewtabFn
);
304 felec
= _mm_macc_pd(eweps
,ewtabD
,ewtabF
);
305 velec
= _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace
,eweps
) ,_mm_add_pd(ewtabF
,felec
), ewtabV
);
306 velec
= _mm_mul_pd(qq00
,_mm_sub_pd(rinv00
,velec
));
307 felec
= _mm_mul_pd(_mm_mul_pd(qq00
,rinv00
),_mm_sub_pd(rinvsq00
,felec
));
309 /* LENNARD-JONES DISPERSION/REPULSION */
311 rinvsix
= _mm_mul_pd(_mm_mul_pd(rinvsq00
,rinvsq00
),rinvsq00
);
312 vvdw6
= _mm_mul_pd(c6_00
,rinvsix
);
313 vvdw12
= _mm_mul_pd(c12_00
,_mm_mul_pd(rinvsix
,rinvsix
));
314 vvdw
= _mm_msub_pd( vvdw12
,one_twelfth
, _mm_mul_pd(vvdw6
,one_sixth
) );
315 fvdw
= _mm_mul_pd(_mm_sub_pd(vvdw12
,vvdw6
),rinvsq00
);
317 /* Update potential sum for this i atom from the interaction with this j atom. */
318 velec
= _mm_unpacklo_pd(velec
,_mm_setzero_pd());
319 velecsum
= _mm_add_pd(velecsum
,velec
);
320 vvdw
= _mm_unpacklo_pd(vvdw
,_mm_setzero_pd());
321 vvdwsum
= _mm_add_pd(vvdwsum
,vvdw
);
323 fscal
= _mm_add_pd(felec
,fvdw
);
325 fscal
= _mm_unpacklo_pd(fscal
,_mm_setzero_pd());
327 /* Update vectorial force */
328 fix0
= _mm_macc_pd(dx00
,fscal
,fix0
);
329 fiy0
= _mm_macc_pd(dy00
,fscal
,fiy0
);
330 fiz0
= _mm_macc_pd(dz00
,fscal
,fiz0
);
332 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f
+j_coord_offsetA
,
333 _mm_mul_pd(dx00
,fscal
),
334 _mm_mul_pd(dy00
,fscal
),
335 _mm_mul_pd(dz00
,fscal
));
337 /* Inner loop uses 56 flops */
340 /* End of innermost loop */
342 gmx_mm_update_iforce_1atom_swizzle_pd(fix0
,fiy0
,fiz0
,
343 f
+i_coord_offset
,fshift
+i_shift_offset
);
346 /* Update potential energies */
347 gmx_mm_update_1pot_pd(velecsum
,kernel_data
->energygrp_elec
+ggid
);
348 gmx_mm_update_1pot_pd(vvdwsum
,kernel_data
->energygrp_vdw
+ggid
);
350 /* Increment number of inner iterations */
351 inneriter
+= j_index_end
- j_index_start
;
353 /* Outer loop uses 9 flops */
356 /* Increment number of outer iterations */
359 /* Update outer/inner flops */
361 inc_nrnb(nrnb
,eNR_NBKERNEL_ELEC_VDW_VF
,outeriter
*9 + inneriter
*56);
364 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJ_GeomP1P1_F_avx_128_fma_double
365 * Electrostatics interaction: Ewald
366 * VdW interaction: LennardJones
367 * Geometry: Particle-Particle
368 * Calculate force/pot: Force
371 nb_kernel_ElecEw_VdwLJ_GeomP1P1_F_avx_128_fma_double
372 (t_nblist
* gmx_restrict nlist
,
373 rvec
* gmx_restrict xx
,
374 rvec
* gmx_restrict ff
,
375 struct t_forcerec
* gmx_restrict fr
,
376 t_mdatoms
* gmx_restrict mdatoms
,
377 nb_kernel_data_t gmx_unused
* gmx_restrict kernel_data
,
378 t_nrnb
* gmx_restrict nrnb
)
380 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
381 * just 0 for non-waters.
382 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
383 * jnr indices corresponding to data put in the four positions in the SIMD register.
385 int i_shift_offset
,i_coord_offset
,outeriter
,inneriter
;
386 int j_index_start
,j_index_end
,jidx
,nri
,inr
,ggid
,iidx
;
388 int j_coord_offsetA
,j_coord_offsetB
;
389 int *iinr
,*jindex
,*jjnr
,*shiftidx
,*gid
;
391 real
*shiftvec
,*fshift
,*x
,*f
;
392 __m128d tx
,ty
,tz
,fscal
,rcutoff
,rcutoff2
,jidxall
;
394 __m128d ix0
,iy0
,iz0
,fix0
,fiy0
,fiz0
,iq0
,isai0
;
395 int vdwjidx0A
,vdwjidx0B
;
396 __m128d jx0
,jy0
,jz0
,fjx0
,fjy0
,fjz0
,jq0
,isaj0
;
397 __m128d dx00
,dy00
,dz00
,rsq00
,rinv00
,rinvsq00
,r00
,qq00
,c6_00
,c12_00
;
398 __m128d velec
,felec
,velecsum
,facel
,crf
,krf
,krf2
;
401 __m128d rinvsix
,rvdw
,vvdw
,vvdw6
,vvdw12
,fvdw
,fvdw6
,fvdw12
,vvdwsum
,sh_vdw_invrcut6
;
404 __m128d one_sixth
= _mm_set1_pd(1.0/6.0);
405 __m128d one_twelfth
= _mm_set1_pd(1.0/12.0);
407 __m128d ewtabscale
,eweps
,twoeweps
,sh_ewald
,ewrt
,ewtabhalfspace
,ewtabF
,ewtabFn
,ewtabD
,ewtabV
;
409 __m128d dummy_mask
,cutoff_mask
;
410 __m128d signbit
= gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
411 __m128d one
= _mm_set1_pd(1.0);
412 __m128d two
= _mm_set1_pd(2.0);
418 jindex
= nlist
->jindex
;
420 shiftidx
= nlist
->shift
;
422 shiftvec
= fr
->shift_vec
[0];
423 fshift
= fr
->fshift
[0];
424 facel
= _mm_set1_pd(fr
->ic
->epsfac
);
425 charge
= mdatoms
->chargeA
;
426 nvdwtype
= fr
->ntype
;
428 vdwtype
= mdatoms
->typeA
;
430 sh_ewald
= _mm_set1_pd(fr
->ic
->sh_ewald
);
431 ewtab
= fr
->ic
->tabq_coul_F
;
432 ewtabscale
= _mm_set1_pd(fr
->ic
->tabq_scale
);
433 ewtabhalfspace
= _mm_set1_pd(0.5/fr
->ic
->tabq_scale
);
435 /* Avoid stupid compiler warnings */
443 /* Start outer loop over neighborlists */
444 for(iidx
=0; iidx
<nri
; iidx
++)
446 /* Load shift vector for this list */
447 i_shift_offset
= DIM
*shiftidx
[iidx
];
449 /* Load limits for loop over neighbors */
450 j_index_start
= jindex
[iidx
];
451 j_index_end
= jindex
[iidx
+1];
453 /* Get outer coordinate index */
455 i_coord_offset
= DIM
*inr
;
457 /* Load i particle coords and add shift vector */
458 gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec
+i_shift_offset
,x
+i_coord_offset
,&ix0
,&iy0
,&iz0
);
460 fix0
= _mm_setzero_pd();
461 fiy0
= _mm_setzero_pd();
462 fiz0
= _mm_setzero_pd();
464 /* Load parameters for i particles */
465 iq0
= _mm_mul_pd(facel
,_mm_load1_pd(charge
+inr
+0));
466 vdwioffset0
= 2*nvdwtype
*vdwtype
[inr
+0];
468 /* Start inner kernel loop */
469 for(jidx
=j_index_start
; jidx
<j_index_end
-1; jidx
+=2)
472 /* Get j neighbor index, and coordinate index */
475 j_coord_offsetA
= DIM
*jnrA
;
476 j_coord_offsetB
= DIM
*jnrB
;
478 /* load j atom coordinates */
479 gmx_mm_load_1rvec_2ptr_swizzle_pd(x
+j_coord_offsetA
,x
+j_coord_offsetB
,
482 /* Calculate displacement vector */
483 dx00
= _mm_sub_pd(ix0
,jx0
);
484 dy00
= _mm_sub_pd(iy0
,jy0
);
485 dz00
= _mm_sub_pd(iz0
,jz0
);
487 /* Calculate squared distance and things based on it */
488 rsq00
= gmx_mm_calc_rsq_pd(dx00
,dy00
,dz00
);
490 rinv00
= avx128fma_invsqrt_d(rsq00
);
492 rinvsq00
= _mm_mul_pd(rinv00
,rinv00
);
494 /* Load parameters for j particles */
495 jq0
= gmx_mm_load_2real_swizzle_pd(charge
+jnrA
+0,charge
+jnrB
+0);
496 vdwjidx0A
= 2*vdwtype
[jnrA
+0];
497 vdwjidx0B
= 2*vdwtype
[jnrB
+0];
499 /**************************
500 * CALCULATE INTERACTIONS *
501 **************************/
503 r00
= _mm_mul_pd(rsq00
,rinv00
);
505 /* Compute parameters for interactions between i and j atoms */
506 qq00
= _mm_mul_pd(iq0
,jq0
);
507 gmx_mm_load_2pair_swizzle_pd(vdwparam
+vdwioffset0
+vdwjidx0A
,
508 vdwparam
+vdwioffset0
+vdwjidx0B
,&c6_00
,&c12_00
);
510 /* EWALD ELECTROSTATICS */
512 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
513 ewrt
= _mm_mul_pd(r00
,ewtabscale
);
514 ewitab
= _mm_cvttpd_epi32(ewrt
);
516 eweps
= _mm_frcz_pd(ewrt
);
518 eweps
= _mm_sub_pd(ewrt
,_mm_round_pd(ewrt
, _MM_FROUND_FLOOR
));
520 twoeweps
= _mm_add_pd(eweps
,eweps
);
521 gmx_mm_load_2pair_swizzle_pd(ewtab
+_mm_extract_epi32(ewitab
,0),ewtab
+_mm_extract_epi32(ewitab
,1),
523 felec
= _mm_macc_pd(eweps
,ewtabFn
,_mm_mul_pd( _mm_sub_pd(one
,eweps
),ewtabF
));
524 felec
= _mm_mul_pd(_mm_mul_pd(qq00
,rinv00
),_mm_sub_pd(rinvsq00
,felec
));
526 /* LENNARD-JONES DISPERSION/REPULSION */
528 rinvsix
= _mm_mul_pd(_mm_mul_pd(rinvsq00
,rinvsq00
),rinvsq00
);
529 fvdw
= _mm_mul_pd(_mm_msub_pd(c12_00
,rinvsix
,c6_00
),_mm_mul_pd(rinvsix
,rinvsq00
));
531 fscal
= _mm_add_pd(felec
,fvdw
);
533 /* Update vectorial force */
534 fix0
= _mm_macc_pd(dx00
,fscal
,fix0
);
535 fiy0
= _mm_macc_pd(dy00
,fscal
,fiy0
);
536 fiz0
= _mm_macc_pd(dz00
,fscal
,fiz0
);
538 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f
+j_coord_offsetA
,f
+j_coord_offsetB
,
539 _mm_mul_pd(dx00
,fscal
),
540 _mm_mul_pd(dy00
,fscal
),
541 _mm_mul_pd(dz00
,fscal
));
543 /* Inner loop uses 46 flops */
550 j_coord_offsetA
= DIM
*jnrA
;
552 /* load j atom coordinates */
553 gmx_mm_load_1rvec_1ptr_swizzle_pd(x
+j_coord_offsetA
,
556 /* Calculate displacement vector */
557 dx00
= _mm_sub_pd(ix0
,jx0
);
558 dy00
= _mm_sub_pd(iy0
,jy0
);
559 dz00
= _mm_sub_pd(iz0
,jz0
);
561 /* Calculate squared distance and things based on it */
562 rsq00
= gmx_mm_calc_rsq_pd(dx00
,dy00
,dz00
);
564 rinv00
= avx128fma_invsqrt_d(rsq00
);
566 rinvsq00
= _mm_mul_pd(rinv00
,rinv00
);
568 /* Load parameters for j particles */
569 jq0
= _mm_load_sd(charge
+jnrA
+0);
570 vdwjidx0A
= 2*vdwtype
[jnrA
+0];
572 /**************************
573 * CALCULATE INTERACTIONS *
574 **************************/
576 r00
= _mm_mul_pd(rsq00
,rinv00
);
578 /* Compute parameters for interactions between i and j atoms */
579 qq00
= _mm_mul_pd(iq0
,jq0
);
580 gmx_mm_load_1pair_swizzle_pd(vdwparam
+vdwioffset0
+vdwjidx0A
,&c6_00
,&c12_00
);
582 /* EWALD ELECTROSTATICS */
584 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
585 ewrt
= _mm_mul_pd(r00
,ewtabscale
);
586 ewitab
= _mm_cvttpd_epi32(ewrt
);
588 eweps
= _mm_frcz_pd(ewrt
);
590 eweps
= _mm_sub_pd(ewrt
,_mm_round_pd(ewrt
, _MM_FROUND_FLOOR
));
592 twoeweps
= _mm_add_pd(eweps
,eweps
);
593 gmx_mm_load_1pair_swizzle_pd(ewtab
+_mm_extract_epi32(ewitab
,0),&ewtabF
,&ewtabFn
);
594 felec
= _mm_macc_pd(eweps
,ewtabFn
,_mm_mul_pd( _mm_sub_pd(one
,eweps
),ewtabF
));
595 felec
= _mm_mul_pd(_mm_mul_pd(qq00
,rinv00
),_mm_sub_pd(rinvsq00
,felec
));
597 /* LENNARD-JONES DISPERSION/REPULSION */
599 rinvsix
= _mm_mul_pd(_mm_mul_pd(rinvsq00
,rinvsq00
),rinvsq00
);
600 fvdw
= _mm_mul_pd(_mm_msub_pd(c12_00
,rinvsix
,c6_00
),_mm_mul_pd(rinvsix
,rinvsq00
));
602 fscal
= _mm_add_pd(felec
,fvdw
);
604 fscal
= _mm_unpacklo_pd(fscal
,_mm_setzero_pd());
606 /* Update vectorial force */
607 fix0
= _mm_macc_pd(dx00
,fscal
,fix0
);
608 fiy0
= _mm_macc_pd(dy00
,fscal
,fiy0
);
609 fiz0
= _mm_macc_pd(dz00
,fscal
,fiz0
);
611 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f
+j_coord_offsetA
,
612 _mm_mul_pd(dx00
,fscal
),
613 _mm_mul_pd(dy00
,fscal
),
614 _mm_mul_pd(dz00
,fscal
));
616 /* Inner loop uses 46 flops */
619 /* End of innermost loop */
621 gmx_mm_update_iforce_1atom_swizzle_pd(fix0
,fiy0
,fiz0
,
622 f
+i_coord_offset
,fshift
+i_shift_offset
);
624 /* Increment number of inner iterations */
625 inneriter
+= j_index_end
- j_index_start
;
627 /* Outer loop uses 7 flops */
630 /* Increment number of outer iterations */
633 /* Update outer/inner flops */
635 inc_nrnb(nrnb
,eNR_NBKERNEL_ELEC_VDW_F
,outeriter
*7 + inneriter
*46);