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36 * Note: this file was generated by the GROMACS sse2_single kernel generator.
44 #include "../nb_kernel.h"
45 #include "gromacs/gmxlib/nrnb.h"
47 #include "kernelutil_x86_sse2_single.h"
50 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwNone_GeomP1P1_VF_sse2_single
51 * Electrostatics interaction: ReactionField
52 * VdW interaction: None
53 * Geometry: Particle-Particle
54 * Calculate force/pot: PotentialAndForce
57 nb_kernel_ElecRFCut_VdwNone_GeomP1P1_VF_sse2_single
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,C,D refer to j loop unrolling done with SSE, e.g. for the four 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
;
73 int jnrA
,jnrB
,jnrC
,jnrD
;
74 int jnrlistA
,jnrlistB
,jnrlistC
,jnrlistD
;
75 int j_coord_offsetA
,j_coord_offsetB
,j_coord_offsetC
,j_coord_offsetD
;
76 int *iinr
,*jindex
,*jjnr
,*shiftidx
,*gid
;
78 real
*shiftvec
,*fshift
,*x
,*f
;
79 real
*fjptrA
,*fjptrB
,*fjptrC
,*fjptrD
;
81 __m128 tx
,ty
,tz
,fscal
,rcutoff
,rcutoff2
,jidxall
;
83 __m128 ix0
,iy0
,iz0
,fix0
,fiy0
,fiz0
,iq0
,isai0
;
84 int vdwjidx0A
,vdwjidx0B
,vdwjidx0C
,vdwjidx0D
;
85 __m128 jx0
,jy0
,jz0
,fjx0
,fjy0
,fjz0
,jq0
,isaj0
;
86 __m128 dx00
,dy00
,dz00
,rsq00
,rinv00
,rinvsq00
,r00
,qq00
,c6_00
,c12_00
;
87 __m128 velec
,felec
,velecsum
,facel
,crf
,krf
,krf2
;
89 __m128 dummy_mask
,cutoff_mask
;
90 __m128 signbit
= _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
91 __m128 one
= _mm_set1_ps(1.0);
92 __m128 two
= _mm_set1_ps(2.0);
98 jindex
= nlist
->jindex
;
100 shiftidx
= nlist
->shift
;
102 shiftvec
= fr
->shift_vec
[0];
103 fshift
= fr
->fshift
[0];
104 facel
= _mm_set1_ps(fr
->ic
->epsfac
);
105 charge
= mdatoms
->chargeA
;
106 krf
= _mm_set1_ps(fr
->ic
->k_rf
);
107 krf2
= _mm_set1_ps(fr
->ic
->k_rf
*2.0);
108 crf
= _mm_set1_ps(fr
->ic
->c_rf
);
110 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
111 rcutoff_scalar
= fr
->ic
->rcoulomb
;
112 rcutoff
= _mm_set1_ps(rcutoff_scalar
);
113 rcutoff2
= _mm_mul_ps(rcutoff
,rcutoff
);
115 /* Avoid stupid compiler warnings */
116 jnrA
= jnrB
= jnrC
= jnrD
= 0;
125 for(iidx
=0;iidx
<4*DIM
;iidx
++)
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_ps(shiftvec
+i_shift_offset
,x
+i_coord_offset
,&ix0
,&iy0
,&iz0
);
147 fix0
= _mm_setzero_ps();
148 fiy0
= _mm_setzero_ps();
149 fiz0
= _mm_setzero_ps();
151 /* Load parameters for i particles */
152 iq0
= _mm_mul_ps(facel
,_mm_load1_ps(charge
+inr
+0));
154 /* Reset potential sums */
155 velecsum
= _mm_setzero_ps();
157 /* Start inner kernel loop */
158 for(jidx
=j_index_start
; jidx
<j_index_end
&& jjnr
[jidx
+3]>=0; jidx
+=4)
161 /* Get j neighbor index, and coordinate index */
166 j_coord_offsetA
= DIM
*jnrA
;
167 j_coord_offsetB
= DIM
*jnrB
;
168 j_coord_offsetC
= DIM
*jnrC
;
169 j_coord_offsetD
= DIM
*jnrD
;
171 /* load j atom coordinates */
172 gmx_mm_load_1rvec_4ptr_swizzle_ps(x
+j_coord_offsetA
,x
+j_coord_offsetB
,
173 x
+j_coord_offsetC
,x
+j_coord_offsetD
,
176 /* Calculate displacement vector */
177 dx00
= _mm_sub_ps(ix0
,jx0
);
178 dy00
= _mm_sub_ps(iy0
,jy0
);
179 dz00
= _mm_sub_ps(iz0
,jz0
);
181 /* Calculate squared distance and things based on it */
182 rsq00
= gmx_mm_calc_rsq_ps(dx00
,dy00
,dz00
);
184 rinv00
= sse2_invsqrt_f(rsq00
);
186 rinvsq00
= _mm_mul_ps(rinv00
,rinv00
);
188 /* Load parameters for j particles */
189 jq0
= gmx_mm_load_4real_swizzle_ps(charge
+jnrA
+0,charge
+jnrB
+0,
190 charge
+jnrC
+0,charge
+jnrD
+0);
192 /**************************
193 * CALCULATE INTERACTIONS *
194 **************************/
196 if (gmx_mm_any_lt(rsq00
,rcutoff2
))
199 /* Compute parameters for interactions between i and j atoms */
200 qq00
= _mm_mul_ps(iq0
,jq0
);
202 /* REACTION-FIELD ELECTROSTATICS */
203 velec
= _mm_mul_ps(qq00
,_mm_sub_ps(_mm_add_ps(rinv00
,_mm_mul_ps(krf
,rsq00
)),crf
));
204 felec
= _mm_mul_ps(qq00
,_mm_sub_ps(_mm_mul_ps(rinv00
,rinvsq00
),krf2
));
206 cutoff_mask
= _mm_cmplt_ps(rsq00
,rcutoff2
);
208 /* Update potential sum for this i atom from the interaction with this j atom. */
209 velec
= _mm_and_ps(velec
,cutoff_mask
);
210 velecsum
= _mm_add_ps(velecsum
,velec
);
214 fscal
= _mm_and_ps(fscal
,cutoff_mask
);
216 /* Calculate temporary vectorial force */
217 tx
= _mm_mul_ps(fscal
,dx00
);
218 ty
= _mm_mul_ps(fscal
,dy00
);
219 tz
= _mm_mul_ps(fscal
,dz00
);
221 /* Update vectorial force */
222 fix0
= _mm_add_ps(fix0
,tx
);
223 fiy0
= _mm_add_ps(fiy0
,ty
);
224 fiz0
= _mm_add_ps(fiz0
,tz
);
226 fjptrA
= f
+j_coord_offsetA
;
227 fjptrB
= f
+j_coord_offsetB
;
228 fjptrC
= f
+j_coord_offsetC
;
229 fjptrD
= f
+j_coord_offsetD
;
230 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA
,fjptrB
,fjptrC
,fjptrD
,tx
,ty
,tz
);
234 /* Inner loop uses 36 flops */
240 /* Get j neighbor index, and coordinate index */
241 jnrlistA
= jjnr
[jidx
];
242 jnrlistB
= jjnr
[jidx
+1];
243 jnrlistC
= jjnr
[jidx
+2];
244 jnrlistD
= jjnr
[jidx
+3];
245 /* Sign of each element will be negative for non-real atoms.
246 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
247 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
249 dummy_mask
= gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i
*)(jjnr
+jidx
)),_mm_setzero_si128()));
250 jnrA
= (jnrlistA
>=0) ? jnrlistA
: 0;
251 jnrB
= (jnrlistB
>=0) ? jnrlistB
: 0;
252 jnrC
= (jnrlistC
>=0) ? jnrlistC
: 0;
253 jnrD
= (jnrlistD
>=0) ? jnrlistD
: 0;
254 j_coord_offsetA
= DIM
*jnrA
;
255 j_coord_offsetB
= DIM
*jnrB
;
256 j_coord_offsetC
= DIM
*jnrC
;
257 j_coord_offsetD
= DIM
*jnrD
;
259 /* load j atom coordinates */
260 gmx_mm_load_1rvec_4ptr_swizzle_ps(x
+j_coord_offsetA
,x
+j_coord_offsetB
,
261 x
+j_coord_offsetC
,x
+j_coord_offsetD
,
264 /* Calculate displacement vector */
265 dx00
= _mm_sub_ps(ix0
,jx0
);
266 dy00
= _mm_sub_ps(iy0
,jy0
);
267 dz00
= _mm_sub_ps(iz0
,jz0
);
269 /* Calculate squared distance and things based on it */
270 rsq00
= gmx_mm_calc_rsq_ps(dx00
,dy00
,dz00
);
272 rinv00
= sse2_invsqrt_f(rsq00
);
274 rinvsq00
= _mm_mul_ps(rinv00
,rinv00
);
276 /* Load parameters for j particles */
277 jq0
= gmx_mm_load_4real_swizzle_ps(charge
+jnrA
+0,charge
+jnrB
+0,
278 charge
+jnrC
+0,charge
+jnrD
+0);
280 /**************************
281 * CALCULATE INTERACTIONS *
282 **************************/
284 if (gmx_mm_any_lt(rsq00
,rcutoff2
))
287 /* Compute parameters for interactions between i and j atoms */
288 qq00
= _mm_mul_ps(iq0
,jq0
);
290 /* REACTION-FIELD ELECTROSTATICS */
291 velec
= _mm_mul_ps(qq00
,_mm_sub_ps(_mm_add_ps(rinv00
,_mm_mul_ps(krf
,rsq00
)),crf
));
292 felec
= _mm_mul_ps(qq00
,_mm_sub_ps(_mm_mul_ps(rinv00
,rinvsq00
),krf2
));
294 cutoff_mask
= _mm_cmplt_ps(rsq00
,rcutoff2
);
296 /* Update potential sum for this i atom from the interaction with this j atom. */
297 velec
= _mm_and_ps(velec
,cutoff_mask
);
298 velec
= _mm_andnot_ps(dummy_mask
,velec
);
299 velecsum
= _mm_add_ps(velecsum
,velec
);
303 fscal
= _mm_and_ps(fscal
,cutoff_mask
);
305 fscal
= _mm_andnot_ps(dummy_mask
,fscal
);
307 /* Calculate temporary vectorial force */
308 tx
= _mm_mul_ps(fscal
,dx00
);
309 ty
= _mm_mul_ps(fscal
,dy00
);
310 tz
= _mm_mul_ps(fscal
,dz00
);
312 /* Update vectorial force */
313 fix0
= _mm_add_ps(fix0
,tx
);
314 fiy0
= _mm_add_ps(fiy0
,ty
);
315 fiz0
= _mm_add_ps(fiz0
,tz
);
317 fjptrA
= (jnrlistA
>=0) ? f
+j_coord_offsetA
: scratch
;
318 fjptrB
= (jnrlistB
>=0) ? f
+j_coord_offsetB
: scratch
;
319 fjptrC
= (jnrlistC
>=0) ? f
+j_coord_offsetC
: scratch
;
320 fjptrD
= (jnrlistD
>=0) ? f
+j_coord_offsetD
: scratch
;
321 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA
,fjptrB
,fjptrC
,fjptrD
,tx
,ty
,tz
);
325 /* Inner loop uses 36 flops */
328 /* End of innermost loop */
330 gmx_mm_update_iforce_1atom_swizzle_ps(fix0
,fiy0
,fiz0
,
331 f
+i_coord_offset
,fshift
+i_shift_offset
);
334 /* Update potential energies */
335 gmx_mm_update_1pot_ps(velecsum
,kernel_data
->energygrp_elec
+ggid
);
337 /* Increment number of inner iterations */
338 inneriter
+= j_index_end
- j_index_start
;
340 /* Outer loop uses 8 flops */
343 /* Increment number of outer iterations */
346 /* Update outer/inner flops */
348 inc_nrnb(nrnb
,eNR_NBKERNEL_ELEC_VF
,outeriter
*8 + inneriter
*36);
351 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwNone_GeomP1P1_F_sse2_single
352 * Electrostatics interaction: ReactionField
353 * VdW interaction: None
354 * Geometry: Particle-Particle
355 * Calculate force/pot: Force
358 nb_kernel_ElecRFCut_VdwNone_GeomP1P1_F_sse2_single
359 (t_nblist
* gmx_restrict nlist
,
360 rvec
* gmx_restrict xx
,
361 rvec
* gmx_restrict ff
,
362 struct t_forcerec
* gmx_restrict fr
,
363 t_mdatoms
* gmx_restrict mdatoms
,
364 nb_kernel_data_t gmx_unused
* gmx_restrict kernel_data
,
365 t_nrnb
* gmx_restrict nrnb
)
367 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
368 * just 0 for non-waters.
369 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
370 * jnr indices corresponding to data put in the four positions in the SIMD register.
372 int i_shift_offset
,i_coord_offset
,outeriter
,inneriter
;
373 int j_index_start
,j_index_end
,jidx
,nri
,inr
,ggid
,iidx
;
374 int jnrA
,jnrB
,jnrC
,jnrD
;
375 int jnrlistA
,jnrlistB
,jnrlistC
,jnrlistD
;
376 int j_coord_offsetA
,j_coord_offsetB
,j_coord_offsetC
,j_coord_offsetD
;
377 int *iinr
,*jindex
,*jjnr
,*shiftidx
,*gid
;
379 real
*shiftvec
,*fshift
,*x
,*f
;
380 real
*fjptrA
,*fjptrB
,*fjptrC
,*fjptrD
;
382 __m128 tx
,ty
,tz
,fscal
,rcutoff
,rcutoff2
,jidxall
;
384 __m128 ix0
,iy0
,iz0
,fix0
,fiy0
,fiz0
,iq0
,isai0
;
385 int vdwjidx0A
,vdwjidx0B
,vdwjidx0C
,vdwjidx0D
;
386 __m128 jx0
,jy0
,jz0
,fjx0
,fjy0
,fjz0
,jq0
,isaj0
;
387 __m128 dx00
,dy00
,dz00
,rsq00
,rinv00
,rinvsq00
,r00
,qq00
,c6_00
,c12_00
;
388 __m128 velec
,felec
,velecsum
,facel
,crf
,krf
,krf2
;
390 __m128 dummy_mask
,cutoff_mask
;
391 __m128 signbit
= _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
392 __m128 one
= _mm_set1_ps(1.0);
393 __m128 two
= _mm_set1_ps(2.0);
399 jindex
= nlist
->jindex
;
401 shiftidx
= nlist
->shift
;
403 shiftvec
= fr
->shift_vec
[0];
404 fshift
= fr
->fshift
[0];
405 facel
= _mm_set1_ps(fr
->ic
->epsfac
);
406 charge
= mdatoms
->chargeA
;
407 krf
= _mm_set1_ps(fr
->ic
->k_rf
);
408 krf2
= _mm_set1_ps(fr
->ic
->k_rf
*2.0);
409 crf
= _mm_set1_ps(fr
->ic
->c_rf
);
411 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
412 rcutoff_scalar
= fr
->ic
->rcoulomb
;
413 rcutoff
= _mm_set1_ps(rcutoff_scalar
);
414 rcutoff2
= _mm_mul_ps(rcutoff
,rcutoff
);
416 /* Avoid stupid compiler warnings */
417 jnrA
= jnrB
= jnrC
= jnrD
= 0;
426 for(iidx
=0;iidx
<4*DIM
;iidx
++)
431 /* Start outer loop over neighborlists */
432 for(iidx
=0; iidx
<nri
; iidx
++)
434 /* Load shift vector for this list */
435 i_shift_offset
= DIM
*shiftidx
[iidx
];
437 /* Load limits for loop over neighbors */
438 j_index_start
= jindex
[iidx
];
439 j_index_end
= jindex
[iidx
+1];
441 /* Get outer coordinate index */
443 i_coord_offset
= DIM
*inr
;
445 /* Load i particle coords and add shift vector */
446 gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec
+i_shift_offset
,x
+i_coord_offset
,&ix0
,&iy0
,&iz0
);
448 fix0
= _mm_setzero_ps();
449 fiy0
= _mm_setzero_ps();
450 fiz0
= _mm_setzero_ps();
452 /* Load parameters for i particles */
453 iq0
= _mm_mul_ps(facel
,_mm_load1_ps(charge
+inr
+0));
455 /* Start inner kernel loop */
456 for(jidx
=j_index_start
; jidx
<j_index_end
&& jjnr
[jidx
+3]>=0; jidx
+=4)
459 /* Get j neighbor index, and coordinate index */
464 j_coord_offsetA
= DIM
*jnrA
;
465 j_coord_offsetB
= DIM
*jnrB
;
466 j_coord_offsetC
= DIM
*jnrC
;
467 j_coord_offsetD
= DIM
*jnrD
;
469 /* load j atom coordinates */
470 gmx_mm_load_1rvec_4ptr_swizzle_ps(x
+j_coord_offsetA
,x
+j_coord_offsetB
,
471 x
+j_coord_offsetC
,x
+j_coord_offsetD
,
474 /* Calculate displacement vector */
475 dx00
= _mm_sub_ps(ix0
,jx0
);
476 dy00
= _mm_sub_ps(iy0
,jy0
);
477 dz00
= _mm_sub_ps(iz0
,jz0
);
479 /* Calculate squared distance and things based on it */
480 rsq00
= gmx_mm_calc_rsq_ps(dx00
,dy00
,dz00
);
482 rinv00
= sse2_invsqrt_f(rsq00
);
484 rinvsq00
= _mm_mul_ps(rinv00
,rinv00
);
486 /* Load parameters for j particles */
487 jq0
= gmx_mm_load_4real_swizzle_ps(charge
+jnrA
+0,charge
+jnrB
+0,
488 charge
+jnrC
+0,charge
+jnrD
+0);
490 /**************************
491 * CALCULATE INTERACTIONS *
492 **************************/
494 if (gmx_mm_any_lt(rsq00
,rcutoff2
))
497 /* Compute parameters for interactions between i and j atoms */
498 qq00
= _mm_mul_ps(iq0
,jq0
);
500 /* REACTION-FIELD ELECTROSTATICS */
501 felec
= _mm_mul_ps(qq00
,_mm_sub_ps(_mm_mul_ps(rinv00
,rinvsq00
),krf2
));
503 cutoff_mask
= _mm_cmplt_ps(rsq00
,rcutoff2
);
507 fscal
= _mm_and_ps(fscal
,cutoff_mask
);
509 /* Calculate temporary vectorial force */
510 tx
= _mm_mul_ps(fscal
,dx00
);
511 ty
= _mm_mul_ps(fscal
,dy00
);
512 tz
= _mm_mul_ps(fscal
,dz00
);
514 /* Update vectorial force */
515 fix0
= _mm_add_ps(fix0
,tx
);
516 fiy0
= _mm_add_ps(fiy0
,ty
);
517 fiz0
= _mm_add_ps(fiz0
,tz
);
519 fjptrA
= f
+j_coord_offsetA
;
520 fjptrB
= f
+j_coord_offsetB
;
521 fjptrC
= f
+j_coord_offsetC
;
522 fjptrD
= f
+j_coord_offsetD
;
523 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA
,fjptrB
,fjptrC
,fjptrD
,tx
,ty
,tz
);
527 /* Inner loop uses 30 flops */
533 /* Get j neighbor index, and coordinate index */
534 jnrlistA
= jjnr
[jidx
];
535 jnrlistB
= jjnr
[jidx
+1];
536 jnrlistC
= jjnr
[jidx
+2];
537 jnrlistD
= jjnr
[jidx
+3];
538 /* Sign of each element will be negative for non-real atoms.
539 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
540 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
542 dummy_mask
= gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i
*)(jjnr
+jidx
)),_mm_setzero_si128()));
543 jnrA
= (jnrlistA
>=0) ? jnrlistA
: 0;
544 jnrB
= (jnrlistB
>=0) ? jnrlistB
: 0;
545 jnrC
= (jnrlistC
>=0) ? jnrlistC
: 0;
546 jnrD
= (jnrlistD
>=0) ? jnrlistD
: 0;
547 j_coord_offsetA
= DIM
*jnrA
;
548 j_coord_offsetB
= DIM
*jnrB
;
549 j_coord_offsetC
= DIM
*jnrC
;
550 j_coord_offsetD
= DIM
*jnrD
;
552 /* load j atom coordinates */
553 gmx_mm_load_1rvec_4ptr_swizzle_ps(x
+j_coord_offsetA
,x
+j_coord_offsetB
,
554 x
+j_coord_offsetC
,x
+j_coord_offsetD
,
557 /* Calculate displacement vector */
558 dx00
= _mm_sub_ps(ix0
,jx0
);
559 dy00
= _mm_sub_ps(iy0
,jy0
);
560 dz00
= _mm_sub_ps(iz0
,jz0
);
562 /* Calculate squared distance and things based on it */
563 rsq00
= gmx_mm_calc_rsq_ps(dx00
,dy00
,dz00
);
565 rinv00
= sse2_invsqrt_f(rsq00
);
567 rinvsq00
= _mm_mul_ps(rinv00
,rinv00
);
569 /* Load parameters for j particles */
570 jq0
= gmx_mm_load_4real_swizzle_ps(charge
+jnrA
+0,charge
+jnrB
+0,
571 charge
+jnrC
+0,charge
+jnrD
+0);
573 /**************************
574 * CALCULATE INTERACTIONS *
575 **************************/
577 if (gmx_mm_any_lt(rsq00
,rcutoff2
))
580 /* Compute parameters for interactions between i and j atoms */
581 qq00
= _mm_mul_ps(iq0
,jq0
);
583 /* REACTION-FIELD ELECTROSTATICS */
584 felec
= _mm_mul_ps(qq00
,_mm_sub_ps(_mm_mul_ps(rinv00
,rinvsq00
),krf2
));
586 cutoff_mask
= _mm_cmplt_ps(rsq00
,rcutoff2
);
590 fscal
= _mm_and_ps(fscal
,cutoff_mask
);
592 fscal
= _mm_andnot_ps(dummy_mask
,fscal
);
594 /* Calculate temporary vectorial force */
595 tx
= _mm_mul_ps(fscal
,dx00
);
596 ty
= _mm_mul_ps(fscal
,dy00
);
597 tz
= _mm_mul_ps(fscal
,dz00
);
599 /* Update vectorial force */
600 fix0
= _mm_add_ps(fix0
,tx
);
601 fiy0
= _mm_add_ps(fiy0
,ty
);
602 fiz0
= _mm_add_ps(fiz0
,tz
);
604 fjptrA
= (jnrlistA
>=0) ? f
+j_coord_offsetA
: scratch
;
605 fjptrB
= (jnrlistB
>=0) ? f
+j_coord_offsetB
: scratch
;
606 fjptrC
= (jnrlistC
>=0) ? f
+j_coord_offsetC
: scratch
;
607 fjptrD
= (jnrlistD
>=0) ? f
+j_coord_offsetD
: scratch
;
608 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA
,fjptrB
,fjptrC
,fjptrD
,tx
,ty
,tz
);
612 /* Inner loop uses 30 flops */
615 /* End of innermost loop */
617 gmx_mm_update_iforce_1atom_swizzle_ps(fix0
,fiy0
,fiz0
,
618 f
+i_coord_offset
,fshift
+i_shift_offset
);
620 /* Increment number of inner iterations */
621 inneriter
+= j_index_end
- j_index_start
;
623 /* Outer loop uses 7 flops */
626 /* Increment number of outer iterations */
629 /* Update outer/inner flops */
631 inc_nrnb(nrnb
,eNR_NBKERNEL_ELEC_F
,outeriter
*7 + inneriter
*30);