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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_ElecCSTab_VdwLJ_GeomP1P1_VF_avx_128_fma_double
51 * Electrostatics interaction: CubicSplineTable
52 * VdW interaction: LennardJones
53 * Geometry: Particle-Particle
54 * Calculate force/pot: PotentialAndForce
57 nb_kernel_ElecCSTab_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 __m128i ifour
= _mm_set1_epi32(4);
94 __m128d rt
,vfeps
,vftabscale
,Y
,F
,G
,H
,Heps
,Fp
,VV
,FF
,twovfeps
;
96 __m128d dummy_mask
,cutoff_mask
;
97 __m128d signbit
= gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
98 __m128d one
= _mm_set1_pd(1.0);
99 __m128d two
= _mm_set1_pd(2.0);
105 jindex
= nlist
->jindex
;
107 shiftidx
= nlist
->shift
;
109 shiftvec
= fr
->shift_vec
[0];
110 fshift
= fr
->fshift
[0];
111 facel
= _mm_set1_pd(fr
->ic
->epsfac
);
112 charge
= mdatoms
->chargeA
;
113 nvdwtype
= fr
->ntype
;
115 vdwtype
= mdatoms
->typeA
;
117 vftab
= kernel_data
->table_elec
->data
;
118 vftabscale
= _mm_set1_pd(kernel_data
->table_elec
->scale
);
120 /* Avoid stupid compiler warnings */
128 /* Start outer loop over neighborlists */
129 for(iidx
=0; iidx
<nri
; iidx
++)
131 /* Load shift vector for this list */
132 i_shift_offset
= DIM
*shiftidx
[iidx
];
134 /* Load limits for loop over neighbors */
135 j_index_start
= jindex
[iidx
];
136 j_index_end
= jindex
[iidx
+1];
138 /* Get outer coordinate index */
140 i_coord_offset
= DIM
*inr
;
142 /* Load i particle coords and add shift vector */
143 gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec
+i_shift_offset
,x
+i_coord_offset
,&ix0
,&iy0
,&iz0
);
145 fix0
= _mm_setzero_pd();
146 fiy0
= _mm_setzero_pd();
147 fiz0
= _mm_setzero_pd();
149 /* Load parameters for i particles */
150 iq0
= _mm_mul_pd(facel
,_mm_load1_pd(charge
+inr
+0));
151 vdwioffset0
= 2*nvdwtype
*vdwtype
[inr
+0];
153 /* Reset potential sums */
154 velecsum
= _mm_setzero_pd();
155 vvdwsum
= _mm_setzero_pd();
157 /* Start inner kernel loop */
158 for(jidx
=j_index_start
; jidx
<j_index_end
-1; jidx
+=2)
161 /* Get j neighbor index, and coordinate index */
164 j_coord_offsetA
= DIM
*jnrA
;
165 j_coord_offsetB
= DIM
*jnrB
;
167 /* load j atom coordinates */
168 gmx_mm_load_1rvec_2ptr_swizzle_pd(x
+j_coord_offsetA
,x
+j_coord_offsetB
,
171 /* Calculate displacement vector */
172 dx00
= _mm_sub_pd(ix0
,jx0
);
173 dy00
= _mm_sub_pd(iy0
,jy0
);
174 dz00
= _mm_sub_pd(iz0
,jz0
);
176 /* Calculate squared distance and things based on it */
177 rsq00
= gmx_mm_calc_rsq_pd(dx00
,dy00
,dz00
);
179 rinv00
= avx128fma_invsqrt_d(rsq00
);
181 rinvsq00
= _mm_mul_pd(rinv00
,rinv00
);
183 /* Load parameters for j particles */
184 jq0
= gmx_mm_load_2real_swizzle_pd(charge
+jnrA
+0,charge
+jnrB
+0);
185 vdwjidx0A
= 2*vdwtype
[jnrA
+0];
186 vdwjidx0B
= 2*vdwtype
[jnrB
+0];
188 /**************************
189 * CALCULATE INTERACTIONS *
190 **************************/
192 r00
= _mm_mul_pd(rsq00
,rinv00
);
194 /* Compute parameters for interactions between i and j atoms */
195 qq00
= _mm_mul_pd(iq0
,jq0
);
196 gmx_mm_load_2pair_swizzle_pd(vdwparam
+vdwioffset0
+vdwjidx0A
,
197 vdwparam
+vdwioffset0
+vdwjidx0B
,&c6_00
,&c12_00
);
199 /* Calculate table index by multiplying r with table scale and truncate to integer */
200 rt
= _mm_mul_pd(r00
,vftabscale
);
201 vfitab
= _mm_cvttpd_epi32(rt
);
203 vfeps
= _mm_frcz_pd(rt
);
205 vfeps
= _mm_sub_pd(rt
,_mm_round_pd(rt
, _MM_FROUND_FLOOR
));
207 twovfeps
= _mm_add_pd(vfeps
,vfeps
);
208 vfitab
= _mm_slli_epi32(vfitab
,2);
210 /* CUBIC SPLINE TABLE ELECTROSTATICS */
211 Y
= _mm_load_pd( vftab
+ _mm_extract_epi32(vfitab
,0) );
212 F
= _mm_load_pd( vftab
+ _mm_extract_epi32(vfitab
,1) );
213 GMX_MM_TRANSPOSE2_PD(Y
,F
);
214 G
= _mm_load_pd( vftab
+ _mm_extract_epi32(vfitab
,0) +2);
215 H
= _mm_load_pd( vftab
+ _mm_extract_epi32(vfitab
,1) +2);
216 GMX_MM_TRANSPOSE2_PD(G
,H
);
217 Fp
= _mm_macc_pd(vfeps
,_mm_macc_pd(vfeps
,H
,G
),F
);
218 VV
= _mm_macc_pd(vfeps
,Fp
,Y
);
219 velec
= _mm_mul_pd(qq00
,VV
);
220 FF
= _mm_macc_pd(_mm_macc_pd(twovfeps
,H
,G
),vfeps
,Fp
);
221 felec
= _mm_xor_pd(signbit
,_mm_mul_pd(_mm_mul_pd(qq00
,FF
),_mm_mul_pd(vftabscale
,rinv00
)));
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 59 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 /* Calculate table index by multiplying r with table scale and truncate to integer */
287 rt
= _mm_mul_pd(r00
,vftabscale
);
288 vfitab
= _mm_cvttpd_epi32(rt
);
290 vfeps
= _mm_frcz_pd(rt
);
292 vfeps
= _mm_sub_pd(rt
,_mm_round_pd(rt
, _MM_FROUND_FLOOR
));
294 twovfeps
= _mm_add_pd(vfeps
,vfeps
);
295 vfitab
= _mm_slli_epi32(vfitab
,2);
297 /* CUBIC SPLINE TABLE ELECTROSTATICS */
298 Y
= _mm_load_pd( vftab
+ _mm_extract_epi32(vfitab
,0) );
299 F
= _mm_setzero_pd();
300 GMX_MM_TRANSPOSE2_PD(Y
,F
);
301 G
= _mm_load_pd( vftab
+ _mm_extract_epi32(vfitab
,0) +2);
302 H
= _mm_setzero_pd();
303 GMX_MM_TRANSPOSE2_PD(G
,H
);
304 Fp
= _mm_macc_pd(vfeps
,_mm_macc_pd(vfeps
,H
,G
),F
);
305 VV
= _mm_macc_pd(vfeps
,Fp
,Y
);
306 velec
= _mm_mul_pd(qq00
,VV
);
307 FF
= _mm_macc_pd(_mm_macc_pd(twovfeps
,H
,G
),vfeps
,Fp
);
308 felec
= _mm_xor_pd(signbit
,_mm_mul_pd(_mm_mul_pd(qq00
,FF
),_mm_mul_pd(vftabscale
,rinv00
)));
310 /* LENNARD-JONES DISPERSION/REPULSION */
312 rinvsix
= _mm_mul_pd(_mm_mul_pd(rinvsq00
,rinvsq00
),rinvsq00
);
313 vvdw6
= _mm_mul_pd(c6_00
,rinvsix
);
314 vvdw12
= _mm_mul_pd(c12_00
,_mm_mul_pd(rinvsix
,rinvsix
));
315 vvdw
= _mm_msub_pd( vvdw12
,one_twelfth
, _mm_mul_pd(vvdw6
,one_sixth
) );
316 fvdw
= _mm_mul_pd(_mm_sub_pd(vvdw12
,vvdw6
),rinvsq00
);
318 /* Update potential sum for this i atom from the interaction with this j atom. */
319 velec
= _mm_unpacklo_pd(velec
,_mm_setzero_pd());
320 velecsum
= _mm_add_pd(velecsum
,velec
);
321 vvdw
= _mm_unpacklo_pd(vvdw
,_mm_setzero_pd());
322 vvdwsum
= _mm_add_pd(vvdwsum
,vvdw
);
324 fscal
= _mm_add_pd(felec
,fvdw
);
326 fscal
= _mm_unpacklo_pd(fscal
,_mm_setzero_pd());
328 /* Update vectorial force */
329 fix0
= _mm_macc_pd(dx00
,fscal
,fix0
);
330 fiy0
= _mm_macc_pd(dy00
,fscal
,fiy0
);
331 fiz0
= _mm_macc_pd(dz00
,fscal
,fiz0
);
333 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f
+j_coord_offsetA
,
334 _mm_mul_pd(dx00
,fscal
),
335 _mm_mul_pd(dy00
,fscal
),
336 _mm_mul_pd(dz00
,fscal
));
338 /* Inner loop uses 59 flops */
341 /* End of innermost loop */
343 gmx_mm_update_iforce_1atom_swizzle_pd(fix0
,fiy0
,fiz0
,
344 f
+i_coord_offset
,fshift
+i_shift_offset
);
347 /* Update potential energies */
348 gmx_mm_update_1pot_pd(velecsum
,kernel_data
->energygrp_elec
+ggid
);
349 gmx_mm_update_1pot_pd(vvdwsum
,kernel_data
->energygrp_vdw
+ggid
);
351 /* Increment number of inner iterations */
352 inneriter
+= j_index_end
- j_index_start
;
354 /* Outer loop uses 9 flops */
357 /* Increment number of outer iterations */
360 /* Update outer/inner flops */
362 inc_nrnb(nrnb
,eNR_NBKERNEL_ELEC_VDW_VF
,outeriter
*9 + inneriter
*59);
365 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwLJ_GeomP1P1_F_avx_128_fma_double
366 * Electrostatics interaction: CubicSplineTable
367 * VdW interaction: LennardJones
368 * Geometry: Particle-Particle
369 * Calculate force/pot: Force
372 nb_kernel_ElecCSTab_VdwLJ_GeomP1P1_F_avx_128_fma_double
373 (t_nblist
* gmx_restrict nlist
,
374 rvec
* gmx_restrict xx
,
375 rvec
* gmx_restrict ff
,
376 struct t_forcerec
* gmx_restrict fr
,
377 t_mdatoms
* gmx_restrict mdatoms
,
378 nb_kernel_data_t gmx_unused
* gmx_restrict kernel_data
,
379 t_nrnb
* gmx_restrict nrnb
)
381 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
382 * just 0 for non-waters.
383 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
384 * jnr indices corresponding to data put in the four positions in the SIMD register.
386 int i_shift_offset
,i_coord_offset
,outeriter
,inneriter
;
387 int j_index_start
,j_index_end
,jidx
,nri
,inr
,ggid
,iidx
;
389 int j_coord_offsetA
,j_coord_offsetB
;
390 int *iinr
,*jindex
,*jjnr
,*shiftidx
,*gid
;
392 real
*shiftvec
,*fshift
,*x
,*f
;
393 __m128d tx
,ty
,tz
,fscal
,rcutoff
,rcutoff2
,jidxall
;
395 __m128d ix0
,iy0
,iz0
,fix0
,fiy0
,fiz0
,iq0
,isai0
;
396 int vdwjidx0A
,vdwjidx0B
;
397 __m128d jx0
,jy0
,jz0
,fjx0
,fjy0
,fjz0
,jq0
,isaj0
;
398 __m128d dx00
,dy00
,dz00
,rsq00
,rinv00
,rinvsq00
,r00
,qq00
,c6_00
,c12_00
;
399 __m128d velec
,felec
,velecsum
,facel
,crf
,krf
,krf2
;
402 __m128d rinvsix
,rvdw
,vvdw
,vvdw6
,vvdw12
,fvdw
,fvdw6
,fvdw12
,vvdwsum
,sh_vdw_invrcut6
;
405 __m128d one_sixth
= _mm_set1_pd(1.0/6.0);
406 __m128d one_twelfth
= _mm_set1_pd(1.0/12.0);
408 __m128i ifour
= _mm_set1_epi32(4);
409 __m128d rt
,vfeps
,vftabscale
,Y
,F
,G
,H
,Heps
,Fp
,VV
,FF
,twovfeps
;
411 __m128d dummy_mask
,cutoff_mask
;
412 __m128d signbit
= gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
413 __m128d one
= _mm_set1_pd(1.0);
414 __m128d two
= _mm_set1_pd(2.0);
420 jindex
= nlist
->jindex
;
422 shiftidx
= nlist
->shift
;
424 shiftvec
= fr
->shift_vec
[0];
425 fshift
= fr
->fshift
[0];
426 facel
= _mm_set1_pd(fr
->ic
->epsfac
);
427 charge
= mdatoms
->chargeA
;
428 nvdwtype
= fr
->ntype
;
430 vdwtype
= mdatoms
->typeA
;
432 vftab
= kernel_data
->table_elec
->data
;
433 vftabscale
= _mm_set1_pd(kernel_data
->table_elec
->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 /* Calculate table index by multiplying r with table scale and truncate to integer */
511 rt
= _mm_mul_pd(r00
,vftabscale
);
512 vfitab
= _mm_cvttpd_epi32(rt
);
514 vfeps
= _mm_frcz_pd(rt
);
516 vfeps
= _mm_sub_pd(rt
,_mm_round_pd(rt
, _MM_FROUND_FLOOR
));
518 twovfeps
= _mm_add_pd(vfeps
,vfeps
);
519 vfitab
= _mm_slli_epi32(vfitab
,2);
521 /* CUBIC SPLINE TABLE ELECTROSTATICS */
522 Y
= _mm_load_pd( vftab
+ _mm_extract_epi32(vfitab
,0) );
523 F
= _mm_load_pd( vftab
+ _mm_extract_epi32(vfitab
,1) );
524 GMX_MM_TRANSPOSE2_PD(Y
,F
);
525 G
= _mm_load_pd( vftab
+ _mm_extract_epi32(vfitab
,0) +2);
526 H
= _mm_load_pd( vftab
+ _mm_extract_epi32(vfitab
,1) +2);
527 GMX_MM_TRANSPOSE2_PD(G
,H
);
528 Fp
= _mm_macc_pd(vfeps
,_mm_macc_pd(vfeps
,H
,G
),F
);
529 FF
= _mm_macc_pd(_mm_macc_pd(twovfeps
,H
,G
),vfeps
,Fp
);
530 felec
= _mm_xor_pd(signbit
,_mm_mul_pd(_mm_mul_pd(qq00
,FF
),_mm_mul_pd(vftabscale
,rinv00
)));
532 /* LENNARD-JONES DISPERSION/REPULSION */
534 rinvsix
= _mm_mul_pd(_mm_mul_pd(rinvsq00
,rinvsq00
),rinvsq00
);
535 fvdw
= _mm_mul_pd(_mm_msub_pd(c12_00
,rinvsix
,c6_00
),_mm_mul_pd(rinvsix
,rinvsq00
));
537 fscal
= _mm_add_pd(felec
,fvdw
);
539 /* Update vectorial force */
540 fix0
= _mm_macc_pd(dx00
,fscal
,fix0
);
541 fiy0
= _mm_macc_pd(dy00
,fscal
,fiy0
);
542 fiz0
= _mm_macc_pd(dz00
,fscal
,fiz0
);
544 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f
+j_coord_offsetA
,f
+j_coord_offsetB
,
545 _mm_mul_pd(dx00
,fscal
),
546 _mm_mul_pd(dy00
,fscal
),
547 _mm_mul_pd(dz00
,fscal
));
549 /* Inner loop uses 50 flops */
556 j_coord_offsetA
= DIM
*jnrA
;
558 /* load j atom coordinates */
559 gmx_mm_load_1rvec_1ptr_swizzle_pd(x
+j_coord_offsetA
,
562 /* Calculate displacement vector */
563 dx00
= _mm_sub_pd(ix0
,jx0
);
564 dy00
= _mm_sub_pd(iy0
,jy0
);
565 dz00
= _mm_sub_pd(iz0
,jz0
);
567 /* Calculate squared distance and things based on it */
568 rsq00
= gmx_mm_calc_rsq_pd(dx00
,dy00
,dz00
);
570 rinv00
= avx128fma_invsqrt_d(rsq00
);
572 rinvsq00
= _mm_mul_pd(rinv00
,rinv00
);
574 /* Load parameters for j particles */
575 jq0
= _mm_load_sd(charge
+jnrA
+0);
576 vdwjidx0A
= 2*vdwtype
[jnrA
+0];
578 /**************************
579 * CALCULATE INTERACTIONS *
580 **************************/
582 r00
= _mm_mul_pd(rsq00
,rinv00
);
584 /* Compute parameters for interactions between i and j atoms */
585 qq00
= _mm_mul_pd(iq0
,jq0
);
586 gmx_mm_load_1pair_swizzle_pd(vdwparam
+vdwioffset0
+vdwjidx0A
,&c6_00
,&c12_00
);
588 /* Calculate table index by multiplying r with table scale and truncate to integer */
589 rt
= _mm_mul_pd(r00
,vftabscale
);
590 vfitab
= _mm_cvttpd_epi32(rt
);
592 vfeps
= _mm_frcz_pd(rt
);
594 vfeps
= _mm_sub_pd(rt
,_mm_round_pd(rt
, _MM_FROUND_FLOOR
));
596 twovfeps
= _mm_add_pd(vfeps
,vfeps
);
597 vfitab
= _mm_slli_epi32(vfitab
,2);
599 /* CUBIC SPLINE TABLE ELECTROSTATICS */
600 Y
= _mm_load_pd( vftab
+ _mm_extract_epi32(vfitab
,0) );
601 F
= _mm_setzero_pd();
602 GMX_MM_TRANSPOSE2_PD(Y
,F
);
603 G
= _mm_load_pd( vftab
+ _mm_extract_epi32(vfitab
,0) +2);
604 H
= _mm_setzero_pd();
605 GMX_MM_TRANSPOSE2_PD(G
,H
);
606 Fp
= _mm_macc_pd(vfeps
,_mm_macc_pd(vfeps
,H
,G
),F
);
607 FF
= _mm_macc_pd(_mm_macc_pd(twovfeps
,H
,G
),vfeps
,Fp
);
608 felec
= _mm_xor_pd(signbit
,_mm_mul_pd(_mm_mul_pd(qq00
,FF
),_mm_mul_pd(vftabscale
,rinv00
)));
610 /* LENNARD-JONES DISPERSION/REPULSION */
612 rinvsix
= _mm_mul_pd(_mm_mul_pd(rinvsq00
,rinvsq00
),rinvsq00
);
613 fvdw
= _mm_mul_pd(_mm_msub_pd(c12_00
,rinvsix
,c6_00
),_mm_mul_pd(rinvsix
,rinvsq00
));
615 fscal
= _mm_add_pd(felec
,fvdw
);
617 fscal
= _mm_unpacklo_pd(fscal
,_mm_setzero_pd());
619 /* Update vectorial force */
620 fix0
= _mm_macc_pd(dx00
,fscal
,fix0
);
621 fiy0
= _mm_macc_pd(dy00
,fscal
,fiy0
);
622 fiz0
= _mm_macc_pd(dz00
,fscal
,fiz0
);
624 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f
+j_coord_offsetA
,
625 _mm_mul_pd(dx00
,fscal
),
626 _mm_mul_pd(dy00
,fscal
),
627 _mm_mul_pd(dz00
,fscal
));
629 /* Inner loop uses 50 flops */
632 /* End of innermost loop */
634 gmx_mm_update_iforce_1atom_swizzle_pd(fix0
,fiy0
,fiz0
,
635 f
+i_coord_offset
,fshift
+i_shift_offset
);
637 /* Increment number of inner iterations */
638 inneriter
+= j_index_end
- j_index_start
;
640 /* Outer loop uses 7 flops */
643 /* Increment number of outer iterations */
646 /* Update outer/inner flops */
648 inc_nrnb(nrnb
,eNR_NBKERNEL_ELEC_VDW_F
,outeriter
*7 + inneriter
*50);