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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 "types/simple.h"
44 #include "gromacs/math/vec.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_ElecEw_VdwLJ_GeomP1P1_VF_avx_128_fma_double
52 * Electrostatics interaction: Ewald
53 * VdW interaction: LennardJones
54 * Geometry: Particle-Particle
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecEw_VdwLJ_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 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);
94 __m128d ewtabscale
,eweps
,twoeweps
,sh_ewald
,ewrt
,ewtabhalfspace
,ewtabF
,ewtabFn
,ewtabD
,ewtabV
;
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
->epsfac
);
112 charge
= mdatoms
->chargeA
;
113 nvdwtype
= fr
->ntype
;
115 vdwtype
= mdatoms
->typeA
;
117 sh_ewald
= _mm_set1_pd(fr
->ic
->sh_ewald
);
118 ewtab
= fr
->ic
->tabq_coul_FDV0
;
119 ewtabscale
= _mm_set1_pd(fr
->ic
->tabq_scale
);
120 ewtabhalfspace
= _mm_set1_pd(0.5/fr
->ic
->tabq_scale
);
122 /* Avoid stupid compiler warnings */
130 /* Start outer loop over neighborlists */
131 for(iidx
=0; iidx
<nri
; iidx
++)
133 /* Load shift vector for this list */
134 i_shift_offset
= DIM
*shiftidx
[iidx
];
136 /* Load limits for loop over neighbors */
137 j_index_start
= jindex
[iidx
];
138 j_index_end
= jindex
[iidx
+1];
140 /* Get outer coordinate index */
142 i_coord_offset
= DIM
*inr
;
144 /* Load i particle coords and add shift vector */
145 gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec
+i_shift_offset
,x
+i_coord_offset
,&ix0
,&iy0
,&iz0
);
147 fix0
= _mm_setzero_pd();
148 fiy0
= _mm_setzero_pd();
149 fiz0
= _mm_setzero_pd();
151 /* Load parameters for i particles */
152 iq0
= _mm_mul_pd(facel
,_mm_load1_pd(charge
+inr
+0));
153 vdwioffset0
= 2*nvdwtype
*vdwtype
[inr
+0];
155 /* Reset potential sums */
156 velecsum
= _mm_setzero_pd();
157 vvdwsum
= _mm_setzero_pd();
159 /* Start inner kernel loop */
160 for(jidx
=j_index_start
; jidx
<j_index_end
-1; jidx
+=2)
163 /* Get j neighbor index, and coordinate index */
166 j_coord_offsetA
= DIM
*jnrA
;
167 j_coord_offsetB
= DIM
*jnrB
;
169 /* load j atom coordinates */
170 gmx_mm_load_1rvec_2ptr_swizzle_pd(x
+j_coord_offsetA
,x
+j_coord_offsetB
,
173 /* Calculate displacement vector */
174 dx00
= _mm_sub_pd(ix0
,jx0
);
175 dy00
= _mm_sub_pd(iy0
,jy0
);
176 dz00
= _mm_sub_pd(iz0
,jz0
);
178 /* Calculate squared distance and things based on it */
179 rsq00
= gmx_mm_calc_rsq_pd(dx00
,dy00
,dz00
);
181 rinv00
= gmx_mm_invsqrt_pd(rsq00
);
183 rinvsq00
= _mm_mul_pd(rinv00
,rinv00
);
185 /* Load parameters for j particles */
186 jq0
= gmx_mm_load_2real_swizzle_pd(charge
+jnrA
+0,charge
+jnrB
+0);
187 vdwjidx0A
= 2*vdwtype
[jnrA
+0];
188 vdwjidx0B
= 2*vdwtype
[jnrB
+0];
190 /**************************
191 * CALCULATE INTERACTIONS *
192 **************************/
194 r00
= _mm_mul_pd(rsq00
,rinv00
);
196 /* Compute parameters for interactions between i and j atoms */
197 qq00
= _mm_mul_pd(iq0
,jq0
);
198 gmx_mm_load_2pair_swizzle_pd(vdwparam
+vdwioffset0
+vdwjidx0A
,
199 vdwparam
+vdwioffset0
+vdwjidx0B
,&c6_00
,&c12_00
);
201 /* EWALD ELECTROSTATICS */
203 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
204 ewrt
= _mm_mul_pd(r00
,ewtabscale
);
205 ewitab
= _mm_cvttpd_epi32(ewrt
);
207 eweps
= _mm_frcz_pd(ewrt
);
209 eweps
= _mm_sub_pd(ewrt
,_mm_round_pd(ewrt
, _MM_FROUND_FLOOR
));
211 twoeweps
= _mm_add_pd(eweps
,eweps
);
212 ewitab
= _mm_slli_epi32(ewitab
,2);
213 ewtabF
= _mm_load_pd( ewtab
+ _mm_extract_epi32(ewitab
,0) );
214 ewtabD
= _mm_load_pd( ewtab
+ _mm_extract_epi32(ewitab
,1) );
215 GMX_MM_TRANSPOSE2_PD(ewtabF
,ewtabD
);
216 ewtabV
= _mm_load_sd( ewtab
+ _mm_extract_epi32(ewitab
,0) +2);
217 ewtabFn
= _mm_load_sd( ewtab
+ _mm_extract_epi32(ewitab
,1) +2);
218 GMX_MM_TRANSPOSE2_PD(ewtabV
,ewtabFn
);
219 felec
= _mm_macc_pd(eweps
,ewtabD
,ewtabF
);
220 velec
= _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace
,eweps
) ,_mm_add_pd(ewtabF
,felec
), ewtabV
);
221 velec
= _mm_mul_pd(qq00
,_mm_sub_pd(rinv00
,velec
));
222 felec
= _mm_mul_pd(_mm_mul_pd(qq00
,rinv00
),_mm_sub_pd(rinvsq00
,felec
));
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 /* Update potential sum for this i atom from the interaction with this j atom. */
233 velecsum
= _mm_add_pd(velecsum
,velec
);
234 vvdwsum
= _mm_add_pd(vvdwsum
,vvdw
);
236 fscal
= _mm_add_pd(felec
,fvdw
);
238 /* Update vectorial force */
239 fix0
= _mm_macc_pd(dx00
,fscal
,fix0
);
240 fiy0
= _mm_macc_pd(dy00
,fscal
,fiy0
);
241 fiz0
= _mm_macc_pd(dz00
,fscal
,fiz0
);
243 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f
+j_coord_offsetA
,f
+j_coord_offsetB
,
244 _mm_mul_pd(dx00
,fscal
),
245 _mm_mul_pd(dy00
,fscal
),
246 _mm_mul_pd(dz00
,fscal
));
248 /* Inner loop uses 56 flops */
255 j_coord_offsetA
= DIM
*jnrA
;
257 /* load j atom coordinates */
258 gmx_mm_load_1rvec_1ptr_swizzle_pd(x
+j_coord_offsetA
,
261 /* Calculate displacement vector */
262 dx00
= _mm_sub_pd(ix0
,jx0
);
263 dy00
= _mm_sub_pd(iy0
,jy0
);
264 dz00
= _mm_sub_pd(iz0
,jz0
);
266 /* Calculate squared distance and things based on it */
267 rsq00
= gmx_mm_calc_rsq_pd(dx00
,dy00
,dz00
);
269 rinv00
= gmx_mm_invsqrt_pd(rsq00
);
271 rinvsq00
= _mm_mul_pd(rinv00
,rinv00
);
273 /* Load parameters for j particles */
274 jq0
= _mm_load_sd(charge
+jnrA
+0);
275 vdwjidx0A
= 2*vdwtype
[jnrA
+0];
277 /**************************
278 * CALCULATE INTERACTIONS *
279 **************************/
281 r00
= _mm_mul_pd(rsq00
,rinv00
);
283 /* Compute parameters for interactions between i and j atoms */
284 qq00
= _mm_mul_pd(iq0
,jq0
);
285 gmx_mm_load_1pair_swizzle_pd(vdwparam
+vdwioffset0
+vdwjidx0A
,&c6_00
,&c12_00
);
287 /* EWALD ELECTROSTATICS */
289 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
290 ewrt
= _mm_mul_pd(r00
,ewtabscale
);
291 ewitab
= _mm_cvttpd_epi32(ewrt
);
293 eweps
= _mm_frcz_pd(ewrt
);
295 eweps
= _mm_sub_pd(ewrt
,_mm_round_pd(ewrt
, _MM_FROUND_FLOOR
));
297 twoeweps
= _mm_add_pd(eweps
,eweps
);
298 ewitab
= _mm_slli_epi32(ewitab
,2);
299 ewtabF
= _mm_load_pd( ewtab
+ _mm_extract_epi32(ewitab
,0) );
300 ewtabD
= _mm_setzero_pd();
301 GMX_MM_TRANSPOSE2_PD(ewtabF
,ewtabD
);
302 ewtabV
= _mm_load_sd( ewtab
+ _mm_extract_epi32(ewitab
,0) +2);
303 ewtabFn
= _mm_setzero_pd();
304 GMX_MM_TRANSPOSE2_PD(ewtabV
,ewtabFn
);
305 felec
= _mm_macc_pd(eweps
,ewtabD
,ewtabF
);
306 velec
= _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace
,eweps
) ,_mm_add_pd(ewtabF
,felec
), ewtabV
);
307 velec
= _mm_mul_pd(qq00
,_mm_sub_pd(rinv00
,velec
));
308 felec
= _mm_mul_pd(_mm_mul_pd(qq00
,rinv00
),_mm_sub_pd(rinvsq00
,felec
));
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 56 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
*56);
365 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJ_GeomP1P1_F_avx_128_fma_double
366 * Electrostatics interaction: Ewald
367 * VdW interaction: LennardJones
368 * Geometry: Particle-Particle
369 * Calculate force/pot: Force
372 nb_kernel_ElecEw_VdwLJ_GeomP1P1_F_avx_128_fma_double
373 (t_nblist
* gmx_restrict nlist
,
374 rvec
* gmx_restrict xx
,
375 rvec
* gmx_restrict ff
,
376 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 __m128d ewtabscale
,eweps
,twoeweps
,sh_ewald
,ewrt
,ewtabhalfspace
,ewtabF
,ewtabFn
,ewtabD
,ewtabV
;
410 __m128d dummy_mask
,cutoff_mask
;
411 __m128d signbit
= gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
412 __m128d one
= _mm_set1_pd(1.0);
413 __m128d two
= _mm_set1_pd(2.0);
419 jindex
= nlist
->jindex
;
421 shiftidx
= nlist
->shift
;
423 shiftvec
= fr
->shift_vec
[0];
424 fshift
= fr
->fshift
[0];
425 facel
= _mm_set1_pd(fr
->epsfac
);
426 charge
= mdatoms
->chargeA
;
427 nvdwtype
= fr
->ntype
;
429 vdwtype
= mdatoms
->typeA
;
431 sh_ewald
= _mm_set1_pd(fr
->ic
->sh_ewald
);
432 ewtab
= fr
->ic
->tabq_coul_F
;
433 ewtabscale
= _mm_set1_pd(fr
->ic
->tabq_scale
);
434 ewtabhalfspace
= _mm_set1_pd(0.5/fr
->ic
->tabq_scale
);
436 /* Avoid stupid compiler warnings */
444 /* Start outer loop over neighborlists */
445 for(iidx
=0; iidx
<nri
; iidx
++)
447 /* Load shift vector for this list */
448 i_shift_offset
= DIM
*shiftidx
[iidx
];
450 /* Load limits for loop over neighbors */
451 j_index_start
= jindex
[iidx
];
452 j_index_end
= jindex
[iidx
+1];
454 /* Get outer coordinate index */
456 i_coord_offset
= DIM
*inr
;
458 /* Load i particle coords and add shift vector */
459 gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec
+i_shift_offset
,x
+i_coord_offset
,&ix0
,&iy0
,&iz0
);
461 fix0
= _mm_setzero_pd();
462 fiy0
= _mm_setzero_pd();
463 fiz0
= _mm_setzero_pd();
465 /* Load parameters for i particles */
466 iq0
= _mm_mul_pd(facel
,_mm_load1_pd(charge
+inr
+0));
467 vdwioffset0
= 2*nvdwtype
*vdwtype
[inr
+0];
469 /* Start inner kernel loop */
470 for(jidx
=j_index_start
; jidx
<j_index_end
-1; jidx
+=2)
473 /* Get j neighbor index, and coordinate index */
476 j_coord_offsetA
= DIM
*jnrA
;
477 j_coord_offsetB
= DIM
*jnrB
;
479 /* load j atom coordinates */
480 gmx_mm_load_1rvec_2ptr_swizzle_pd(x
+j_coord_offsetA
,x
+j_coord_offsetB
,
483 /* Calculate displacement vector */
484 dx00
= _mm_sub_pd(ix0
,jx0
);
485 dy00
= _mm_sub_pd(iy0
,jy0
);
486 dz00
= _mm_sub_pd(iz0
,jz0
);
488 /* Calculate squared distance and things based on it */
489 rsq00
= gmx_mm_calc_rsq_pd(dx00
,dy00
,dz00
);
491 rinv00
= gmx_mm_invsqrt_pd(rsq00
);
493 rinvsq00
= _mm_mul_pd(rinv00
,rinv00
);
495 /* Load parameters for j particles */
496 jq0
= gmx_mm_load_2real_swizzle_pd(charge
+jnrA
+0,charge
+jnrB
+0);
497 vdwjidx0A
= 2*vdwtype
[jnrA
+0];
498 vdwjidx0B
= 2*vdwtype
[jnrB
+0];
500 /**************************
501 * CALCULATE INTERACTIONS *
502 **************************/
504 r00
= _mm_mul_pd(rsq00
,rinv00
);
506 /* Compute parameters for interactions between i and j atoms */
507 qq00
= _mm_mul_pd(iq0
,jq0
);
508 gmx_mm_load_2pair_swizzle_pd(vdwparam
+vdwioffset0
+vdwjidx0A
,
509 vdwparam
+vdwioffset0
+vdwjidx0B
,&c6_00
,&c12_00
);
511 /* EWALD ELECTROSTATICS */
513 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
514 ewrt
= _mm_mul_pd(r00
,ewtabscale
);
515 ewitab
= _mm_cvttpd_epi32(ewrt
);
517 eweps
= _mm_frcz_pd(ewrt
);
519 eweps
= _mm_sub_pd(ewrt
,_mm_round_pd(ewrt
, _MM_FROUND_FLOOR
));
521 twoeweps
= _mm_add_pd(eweps
,eweps
);
522 gmx_mm_load_2pair_swizzle_pd(ewtab
+_mm_extract_epi32(ewitab
,0),ewtab
+_mm_extract_epi32(ewitab
,1),
524 felec
= _mm_macc_pd(eweps
,ewtabFn
,_mm_mul_pd( _mm_sub_pd(one
,eweps
),ewtabF
));
525 felec
= _mm_mul_pd(_mm_mul_pd(qq00
,rinv00
),_mm_sub_pd(rinvsq00
,felec
));
527 /* LENNARD-JONES DISPERSION/REPULSION */
529 rinvsix
= _mm_mul_pd(_mm_mul_pd(rinvsq00
,rinvsq00
),rinvsq00
);
530 fvdw
= _mm_mul_pd(_mm_msub_pd(c12_00
,rinvsix
,c6_00
),_mm_mul_pd(rinvsix
,rinvsq00
));
532 fscal
= _mm_add_pd(felec
,fvdw
);
534 /* Update vectorial force */
535 fix0
= _mm_macc_pd(dx00
,fscal
,fix0
);
536 fiy0
= _mm_macc_pd(dy00
,fscal
,fiy0
);
537 fiz0
= _mm_macc_pd(dz00
,fscal
,fiz0
);
539 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f
+j_coord_offsetA
,f
+j_coord_offsetB
,
540 _mm_mul_pd(dx00
,fscal
),
541 _mm_mul_pd(dy00
,fscal
),
542 _mm_mul_pd(dz00
,fscal
));
544 /* Inner loop uses 46 flops */
551 j_coord_offsetA
= DIM
*jnrA
;
553 /* load j atom coordinates */
554 gmx_mm_load_1rvec_1ptr_swizzle_pd(x
+j_coord_offsetA
,
557 /* Calculate displacement vector */
558 dx00
= _mm_sub_pd(ix0
,jx0
);
559 dy00
= _mm_sub_pd(iy0
,jy0
);
560 dz00
= _mm_sub_pd(iz0
,jz0
);
562 /* Calculate squared distance and things based on it */
563 rsq00
= gmx_mm_calc_rsq_pd(dx00
,dy00
,dz00
);
565 rinv00
= gmx_mm_invsqrt_pd(rsq00
);
567 rinvsq00
= _mm_mul_pd(rinv00
,rinv00
);
569 /* Load parameters for j particles */
570 jq0
= _mm_load_sd(charge
+jnrA
+0);
571 vdwjidx0A
= 2*vdwtype
[jnrA
+0];
573 /**************************
574 * CALCULATE INTERACTIONS *
575 **************************/
577 r00
= _mm_mul_pd(rsq00
,rinv00
);
579 /* Compute parameters for interactions between i and j atoms */
580 qq00
= _mm_mul_pd(iq0
,jq0
);
581 gmx_mm_load_1pair_swizzle_pd(vdwparam
+vdwioffset0
+vdwjidx0A
,&c6_00
,&c12_00
);
583 /* EWALD ELECTROSTATICS */
585 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
586 ewrt
= _mm_mul_pd(r00
,ewtabscale
);
587 ewitab
= _mm_cvttpd_epi32(ewrt
);
589 eweps
= _mm_frcz_pd(ewrt
);
591 eweps
= _mm_sub_pd(ewrt
,_mm_round_pd(ewrt
, _MM_FROUND_FLOOR
));
593 twoeweps
= _mm_add_pd(eweps
,eweps
);
594 gmx_mm_load_1pair_swizzle_pd(ewtab
+_mm_extract_epi32(ewitab
,0),&ewtabF
,&ewtabFn
);
595 felec
= _mm_macc_pd(eweps
,ewtabFn
,_mm_mul_pd( _mm_sub_pd(one
,eweps
),ewtabF
));
596 felec
= _mm_mul_pd(_mm_mul_pd(qq00
,rinv00
),_mm_sub_pd(rinvsq00
,felec
));
598 /* LENNARD-JONES DISPERSION/REPULSION */
600 rinvsix
= _mm_mul_pd(_mm_mul_pd(rinvsq00
,rinvsq00
),rinvsq00
);
601 fvdw
= _mm_mul_pd(_mm_msub_pd(c12_00
,rinvsix
,c6_00
),_mm_mul_pd(rinvsix
,rinvsq00
));
603 fscal
= _mm_add_pd(felec
,fvdw
);
605 fscal
= _mm_unpacklo_pd(fscal
,_mm_setzero_pd());
607 /* Update vectorial force */
608 fix0
= _mm_macc_pd(dx00
,fscal
,fix0
);
609 fiy0
= _mm_macc_pd(dy00
,fscal
,fiy0
);
610 fiz0
= _mm_macc_pd(dz00
,fscal
,fiz0
);
612 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f
+j_coord_offsetA
,
613 _mm_mul_pd(dx00
,fscal
),
614 _mm_mul_pd(dy00
,fscal
),
615 _mm_mul_pd(dz00
,fscal
));
617 /* Inner loop uses 46 flops */
620 /* End of innermost loop */
622 gmx_mm_update_iforce_1atom_swizzle_pd(fix0
,fiy0
,fiz0
,
623 f
+i_coord_offset
,fshift
+i_shift_offset
);
625 /* Increment number of inner iterations */
626 inneriter
+= j_index_end
- j_index_start
;
628 /* Outer loop uses 7 flops */
631 /* Increment number of outer iterations */
634 /* Update outer/inner flops */
636 inc_nrnb(nrnb
,eNR_NBKERNEL_ELEC_VDW_F
,outeriter
*7 + inneriter
*46);