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36 * Note: this file was generated by the GROMACS sse2_double kernel generator.
44 #include "../nb_kernel.h"
45 #include "gromacs/math/vec.h"
46 #include "gromacs/legacyheaders/nrnb.h"
48 #include "gromacs/simd/math_x86_sse2_double.h"
49 #include "kernelutil_x86_sse2_double.h"
52 * Gromacs nonbonded kernel: nb_kernel_ElecNone_VdwLJEw_GeomP1P1_VF_sse2_double
53 * Electrostatics interaction: None
54 * VdW interaction: LJEwald
55 * Geometry: Particle-Particle
56 * Calculate force/pot: PotentialAndForce
59 nb_kernel_ElecNone_VdwLJEw_GeomP1P1_VF_sse2_double
60 (t_nblist
* gmx_restrict nlist
,
61 rvec
* gmx_restrict xx
,
62 rvec
* gmx_restrict ff
,
63 t_forcerec
* gmx_restrict fr
,
64 t_mdatoms
* gmx_restrict mdatoms
,
65 nb_kernel_data_t gmx_unused
* gmx_restrict kernel_data
,
66 t_nrnb
* gmx_restrict nrnb
)
68 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
69 * just 0 for non-waters.
70 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
71 * jnr indices corresponding to data put in the four positions in the SIMD register.
73 int i_shift_offset
,i_coord_offset
,outeriter
,inneriter
;
74 int j_index_start
,j_index_end
,jidx
,nri
,inr
,ggid
,iidx
;
76 int j_coord_offsetA
,j_coord_offsetB
;
77 int *iinr
,*jindex
,*jjnr
,*shiftidx
,*gid
;
79 real
*shiftvec
,*fshift
,*x
,*f
;
80 __m128d tx
,ty
,tz
,fscal
,rcutoff
,rcutoff2
,jidxall
;
82 __m128d ix0
,iy0
,iz0
,fix0
,fiy0
,fiz0
,iq0
,isai0
;
83 int vdwjidx0A
,vdwjidx0B
;
84 __m128d jx0
,jy0
,jz0
,fjx0
,fjy0
,fjz0
,jq0
,isaj0
;
85 __m128d dx00
,dy00
,dz00
,rsq00
,rinv00
,rinvsq00
,r00
,qq00
,c6_00
,c12_00
;
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 ewclj
,ewclj2
,ewclj6
,ewcljrsq
,poly
,exponent
,f6A
,f6B
,sh_lj_ewald
;
95 __m128d one_half
= _mm_set1_pd(0.5);
96 __m128d minus_one
= _mm_set1_pd(-1.0);
97 __m128d dummy_mask
,cutoff_mask
;
98 __m128d signbit
= gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
99 __m128d one
= _mm_set1_pd(1.0);
100 __m128d two
= _mm_set1_pd(2.0);
106 jindex
= nlist
->jindex
;
108 shiftidx
= nlist
->shift
;
110 shiftvec
= fr
->shift_vec
[0];
111 fshift
= fr
->fshift
[0];
112 nvdwtype
= fr
->ntype
;
114 vdwtype
= mdatoms
->typeA
;
115 vdwgridparam
= fr
->ljpme_c6grid
;
116 sh_lj_ewald
= _mm_set1_pd(fr
->ic
->sh_lj_ewald
);
117 ewclj
= _mm_set1_pd(fr
->ewaldcoeff_lj
);
118 ewclj2
= _mm_mul_pd(minus_one
,_mm_mul_pd(ewclj
,ewclj
));
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 vdwioffset0
= 2*nvdwtype
*vdwtype
[inr
+0];
152 /* Reset potential sums */
153 vvdwsum
= _mm_setzero_pd();
155 /* Start inner kernel loop */
156 for(jidx
=j_index_start
; jidx
<j_index_end
-1; jidx
+=2)
159 /* Get j neighbor index, and coordinate index */
162 j_coord_offsetA
= DIM
*jnrA
;
163 j_coord_offsetB
= DIM
*jnrB
;
165 /* load j atom coordinates */
166 gmx_mm_load_1rvec_2ptr_swizzle_pd(x
+j_coord_offsetA
,x
+j_coord_offsetB
,
169 /* Calculate displacement vector */
170 dx00
= _mm_sub_pd(ix0
,jx0
);
171 dy00
= _mm_sub_pd(iy0
,jy0
);
172 dz00
= _mm_sub_pd(iz0
,jz0
);
174 /* Calculate squared distance and things based on it */
175 rsq00
= gmx_mm_calc_rsq_pd(dx00
,dy00
,dz00
);
177 rinv00
= gmx_mm_invsqrt_pd(rsq00
);
179 rinvsq00
= _mm_mul_pd(rinv00
,rinv00
);
181 /* Load parameters for j particles */
182 vdwjidx0A
= 2*vdwtype
[jnrA
+0];
183 vdwjidx0B
= 2*vdwtype
[jnrB
+0];
185 /**************************
186 * CALCULATE INTERACTIONS *
187 **************************/
189 r00
= _mm_mul_pd(rsq00
,rinv00
);
191 /* Compute parameters for interactions between i and j atoms */
192 gmx_mm_load_2pair_swizzle_pd(vdwparam
+vdwioffset0
+vdwjidx0A
,
193 vdwparam
+vdwioffset0
+vdwjidx0B
,&c6_00
,&c12_00
);
195 c6grid_00
= gmx_mm_load_2real_swizzle_pd(vdwgridparam
+vdwioffset0
+vdwjidx0A
,
196 vdwgridparam
+vdwioffset0
+vdwjidx0B
);
198 /* Analytical LJ-PME */
199 rinvsix
= _mm_mul_pd(_mm_mul_pd(rinvsq00
,rinvsq00
),rinvsq00
);
200 ewcljrsq
= _mm_mul_pd(ewclj2
,rsq00
);
201 ewclj6
= _mm_mul_pd(ewclj2
,_mm_mul_pd(ewclj2
,ewclj2
));
202 exponent
= gmx_simd_exp_d(ewcljrsq
);
203 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
204 poly
= _mm_mul_pd(exponent
,_mm_add_pd(_mm_sub_pd(one
,ewcljrsq
),_mm_mul_pd(_mm_mul_pd(ewcljrsq
,ewcljrsq
),one_half
)));
205 /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
206 vvdw6
= _mm_mul_pd(_mm_sub_pd(c6_00
,_mm_mul_pd(c6grid_00
,_mm_sub_pd(one
,poly
))),rinvsix
);
207 vvdw12
= _mm_mul_pd(c12_00
,_mm_mul_pd(rinvsix
,rinvsix
));
208 vvdw
= _mm_sub_pd(_mm_mul_pd(vvdw12
,one_twelfth
),_mm_mul_pd(vvdw6
,one_sixth
));
209 /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
210 fvdw
= _mm_mul_pd(_mm_sub_pd(vvdw12
,_mm_sub_pd(vvdw6
,_mm_mul_pd(_mm_mul_pd(c6grid_00
,one_sixth
),_mm_mul_pd(exponent
,ewclj6
)))),rinvsq00
);
212 /* Update potential sum for this i atom from the interaction with this j atom. */
213 vvdwsum
= _mm_add_pd(vvdwsum
,vvdw
);
217 /* Calculate temporary vectorial force */
218 tx
= _mm_mul_pd(fscal
,dx00
);
219 ty
= _mm_mul_pd(fscal
,dy00
);
220 tz
= _mm_mul_pd(fscal
,dz00
);
222 /* Update vectorial force */
223 fix0
= _mm_add_pd(fix0
,tx
);
224 fiy0
= _mm_add_pd(fiy0
,ty
);
225 fiz0
= _mm_add_pd(fiz0
,tz
);
227 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f
+j_coord_offsetA
,f
+j_coord_offsetB
,tx
,ty
,tz
);
229 /* Inner loop uses 51 flops */
236 j_coord_offsetA
= DIM
*jnrA
;
238 /* load j atom coordinates */
239 gmx_mm_load_1rvec_1ptr_swizzle_pd(x
+j_coord_offsetA
,
242 /* Calculate displacement vector */
243 dx00
= _mm_sub_pd(ix0
,jx0
);
244 dy00
= _mm_sub_pd(iy0
,jy0
);
245 dz00
= _mm_sub_pd(iz0
,jz0
);
247 /* Calculate squared distance and things based on it */
248 rsq00
= gmx_mm_calc_rsq_pd(dx00
,dy00
,dz00
);
250 rinv00
= gmx_mm_invsqrt_pd(rsq00
);
252 rinvsq00
= _mm_mul_pd(rinv00
,rinv00
);
254 /* Load parameters for j particles */
255 vdwjidx0A
= 2*vdwtype
[jnrA
+0];
257 /**************************
258 * CALCULATE INTERACTIONS *
259 **************************/
261 r00
= _mm_mul_pd(rsq00
,rinv00
);
263 /* Compute parameters for interactions between i and j atoms */
264 gmx_mm_load_1pair_swizzle_pd(vdwparam
+vdwioffset0
+vdwjidx0A
,&c6_00
,&c12_00
);
266 c6grid_00
= gmx_mm_load_1real_pd(vdwgridparam
+vdwioffset0
+vdwjidx0A
);
268 /* Analytical LJ-PME */
269 rinvsix
= _mm_mul_pd(_mm_mul_pd(rinvsq00
,rinvsq00
),rinvsq00
);
270 ewcljrsq
= _mm_mul_pd(ewclj2
,rsq00
);
271 ewclj6
= _mm_mul_pd(ewclj2
,_mm_mul_pd(ewclj2
,ewclj2
));
272 exponent
= gmx_simd_exp_d(ewcljrsq
);
273 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
274 poly
= _mm_mul_pd(exponent
,_mm_add_pd(_mm_sub_pd(one
,ewcljrsq
),_mm_mul_pd(_mm_mul_pd(ewcljrsq
,ewcljrsq
),one_half
)));
275 /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
276 vvdw6
= _mm_mul_pd(_mm_sub_pd(c6_00
,_mm_mul_pd(c6grid_00
,_mm_sub_pd(one
,poly
))),rinvsix
);
277 vvdw12
= _mm_mul_pd(c12_00
,_mm_mul_pd(rinvsix
,rinvsix
));
278 vvdw
= _mm_sub_pd(_mm_mul_pd(vvdw12
,one_twelfth
),_mm_mul_pd(vvdw6
,one_sixth
));
279 /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
280 fvdw
= _mm_mul_pd(_mm_sub_pd(vvdw12
,_mm_sub_pd(vvdw6
,_mm_mul_pd(_mm_mul_pd(c6grid_00
,one_sixth
),_mm_mul_pd(exponent
,ewclj6
)))),rinvsq00
);
282 /* Update potential sum for this i atom from the interaction with this j atom. */
283 vvdw
= _mm_unpacklo_pd(vvdw
,_mm_setzero_pd());
284 vvdwsum
= _mm_add_pd(vvdwsum
,vvdw
);
288 fscal
= _mm_unpacklo_pd(fscal
,_mm_setzero_pd());
290 /* Calculate temporary vectorial force */
291 tx
= _mm_mul_pd(fscal
,dx00
);
292 ty
= _mm_mul_pd(fscal
,dy00
);
293 tz
= _mm_mul_pd(fscal
,dz00
);
295 /* Update vectorial force */
296 fix0
= _mm_add_pd(fix0
,tx
);
297 fiy0
= _mm_add_pd(fiy0
,ty
);
298 fiz0
= _mm_add_pd(fiz0
,tz
);
300 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f
+j_coord_offsetA
,tx
,ty
,tz
);
302 /* Inner loop uses 51 flops */
305 /* End of innermost loop */
307 gmx_mm_update_iforce_1atom_swizzle_pd(fix0
,fiy0
,fiz0
,
308 f
+i_coord_offset
,fshift
+i_shift_offset
);
311 /* Update potential energies */
312 gmx_mm_update_1pot_pd(vvdwsum
,kernel_data
->energygrp_vdw
+ggid
);
314 /* Increment number of inner iterations */
315 inneriter
+= j_index_end
- j_index_start
;
317 /* Outer loop uses 7 flops */
320 /* Increment number of outer iterations */
323 /* Update outer/inner flops */
325 inc_nrnb(nrnb
,eNR_NBKERNEL_VDW_VF
,outeriter
*7 + inneriter
*51);
328 * Gromacs nonbonded kernel: nb_kernel_ElecNone_VdwLJEw_GeomP1P1_F_sse2_double
329 * Electrostatics interaction: None
330 * VdW interaction: LJEwald
331 * Geometry: Particle-Particle
332 * Calculate force/pot: Force
335 nb_kernel_ElecNone_VdwLJEw_GeomP1P1_F_sse2_double
336 (t_nblist
* gmx_restrict nlist
,
337 rvec
* gmx_restrict xx
,
338 rvec
* gmx_restrict ff
,
339 t_forcerec
* gmx_restrict fr
,
340 t_mdatoms
* gmx_restrict mdatoms
,
341 nb_kernel_data_t gmx_unused
* gmx_restrict kernel_data
,
342 t_nrnb
* gmx_restrict nrnb
)
344 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
345 * just 0 for non-waters.
346 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
347 * jnr indices corresponding to data put in the four positions in the SIMD register.
349 int i_shift_offset
,i_coord_offset
,outeriter
,inneriter
;
350 int j_index_start
,j_index_end
,jidx
,nri
,inr
,ggid
,iidx
;
352 int j_coord_offsetA
,j_coord_offsetB
;
353 int *iinr
,*jindex
,*jjnr
,*shiftidx
,*gid
;
355 real
*shiftvec
,*fshift
,*x
,*f
;
356 __m128d tx
,ty
,tz
,fscal
,rcutoff
,rcutoff2
,jidxall
;
358 __m128d ix0
,iy0
,iz0
,fix0
,fiy0
,fiz0
,iq0
,isai0
;
359 int vdwjidx0A
,vdwjidx0B
;
360 __m128d jx0
,jy0
,jz0
,fjx0
,fjy0
,fjz0
,jq0
,isaj0
;
361 __m128d dx00
,dy00
,dz00
,rsq00
,rinv00
,rinvsq00
,r00
,qq00
,c6_00
,c12_00
;
363 __m128d rinvsix
,rvdw
,vvdw
,vvdw6
,vvdw12
,fvdw
,fvdw6
,fvdw12
,vvdwsum
,sh_vdw_invrcut6
;
366 __m128d one_sixth
= _mm_set1_pd(1.0/6.0);
367 __m128d one_twelfth
= _mm_set1_pd(1.0/12.0);
369 __m128d ewclj
,ewclj2
,ewclj6
,ewcljrsq
,poly
,exponent
,f6A
,f6B
,sh_lj_ewald
;
371 __m128d one_half
= _mm_set1_pd(0.5);
372 __m128d minus_one
= _mm_set1_pd(-1.0);
373 __m128d dummy_mask
,cutoff_mask
;
374 __m128d signbit
= gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
375 __m128d one
= _mm_set1_pd(1.0);
376 __m128d two
= _mm_set1_pd(2.0);
382 jindex
= nlist
->jindex
;
384 shiftidx
= nlist
->shift
;
386 shiftvec
= fr
->shift_vec
[0];
387 fshift
= fr
->fshift
[0];
388 nvdwtype
= fr
->ntype
;
390 vdwtype
= mdatoms
->typeA
;
391 vdwgridparam
= fr
->ljpme_c6grid
;
392 sh_lj_ewald
= _mm_set1_pd(fr
->ic
->sh_lj_ewald
);
393 ewclj
= _mm_set1_pd(fr
->ewaldcoeff_lj
);
394 ewclj2
= _mm_mul_pd(minus_one
,_mm_mul_pd(ewclj
,ewclj
));
396 /* Avoid stupid compiler warnings */
404 /* Start outer loop over neighborlists */
405 for(iidx
=0; iidx
<nri
; iidx
++)
407 /* Load shift vector for this list */
408 i_shift_offset
= DIM
*shiftidx
[iidx
];
410 /* Load limits for loop over neighbors */
411 j_index_start
= jindex
[iidx
];
412 j_index_end
= jindex
[iidx
+1];
414 /* Get outer coordinate index */
416 i_coord_offset
= DIM
*inr
;
418 /* Load i particle coords and add shift vector */
419 gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec
+i_shift_offset
,x
+i_coord_offset
,&ix0
,&iy0
,&iz0
);
421 fix0
= _mm_setzero_pd();
422 fiy0
= _mm_setzero_pd();
423 fiz0
= _mm_setzero_pd();
425 /* Load parameters for i particles */
426 vdwioffset0
= 2*nvdwtype
*vdwtype
[inr
+0];
428 /* Start inner kernel loop */
429 for(jidx
=j_index_start
; jidx
<j_index_end
-1; jidx
+=2)
432 /* Get j neighbor index, and coordinate index */
435 j_coord_offsetA
= DIM
*jnrA
;
436 j_coord_offsetB
= DIM
*jnrB
;
438 /* load j atom coordinates */
439 gmx_mm_load_1rvec_2ptr_swizzle_pd(x
+j_coord_offsetA
,x
+j_coord_offsetB
,
442 /* Calculate displacement vector */
443 dx00
= _mm_sub_pd(ix0
,jx0
);
444 dy00
= _mm_sub_pd(iy0
,jy0
);
445 dz00
= _mm_sub_pd(iz0
,jz0
);
447 /* Calculate squared distance and things based on it */
448 rsq00
= gmx_mm_calc_rsq_pd(dx00
,dy00
,dz00
);
450 rinv00
= gmx_mm_invsqrt_pd(rsq00
);
452 rinvsq00
= _mm_mul_pd(rinv00
,rinv00
);
454 /* Load parameters for j particles */
455 vdwjidx0A
= 2*vdwtype
[jnrA
+0];
456 vdwjidx0B
= 2*vdwtype
[jnrB
+0];
458 /**************************
459 * CALCULATE INTERACTIONS *
460 **************************/
462 r00
= _mm_mul_pd(rsq00
,rinv00
);
464 /* Compute parameters for interactions between i and j atoms */
465 gmx_mm_load_2pair_swizzle_pd(vdwparam
+vdwioffset0
+vdwjidx0A
,
466 vdwparam
+vdwioffset0
+vdwjidx0B
,&c6_00
,&c12_00
);
468 c6grid_00
= gmx_mm_load_2real_swizzle_pd(vdwgridparam
+vdwioffset0
+vdwjidx0A
,
469 vdwgridparam
+vdwioffset0
+vdwjidx0B
);
471 /* Analytical LJ-PME */
472 rinvsix
= _mm_mul_pd(_mm_mul_pd(rinvsq00
,rinvsq00
),rinvsq00
);
473 ewcljrsq
= _mm_mul_pd(ewclj2
,rsq00
);
474 ewclj6
= _mm_mul_pd(ewclj2
,_mm_mul_pd(ewclj2
,ewclj2
));
475 exponent
= gmx_simd_exp_d(ewcljrsq
);
476 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
477 poly
= _mm_mul_pd(exponent
,_mm_add_pd(_mm_sub_pd(one
,ewcljrsq
),_mm_mul_pd(_mm_mul_pd(ewcljrsq
,ewcljrsq
),one_half
)));
478 /* f6A = 6 * C6grid * (1 - poly) */
479 f6A
= _mm_mul_pd(c6grid_00
,_mm_sub_pd(one
,poly
));
480 /* f6B = C6grid * exponent * beta^6 */
481 f6B
= _mm_mul_pd(_mm_mul_pd(c6grid_00
,one_sixth
),_mm_mul_pd(exponent
,ewclj6
));
482 /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
483 fvdw
= _mm_mul_pd(_mm_add_pd(_mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00
,rinvsix
),_mm_sub_pd(c6_00
,f6A
)),rinvsix
),f6B
),rinvsq00
);
487 /* Calculate temporary vectorial force */
488 tx
= _mm_mul_pd(fscal
,dx00
);
489 ty
= _mm_mul_pd(fscal
,dy00
);
490 tz
= _mm_mul_pd(fscal
,dz00
);
492 /* Update vectorial force */
493 fix0
= _mm_add_pd(fix0
,tx
);
494 fiy0
= _mm_add_pd(fiy0
,ty
);
495 fiz0
= _mm_add_pd(fiz0
,tz
);
497 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f
+j_coord_offsetA
,f
+j_coord_offsetB
,tx
,ty
,tz
);
499 /* Inner loop uses 46 flops */
506 j_coord_offsetA
= DIM
*jnrA
;
508 /* load j atom coordinates */
509 gmx_mm_load_1rvec_1ptr_swizzle_pd(x
+j_coord_offsetA
,
512 /* Calculate displacement vector */
513 dx00
= _mm_sub_pd(ix0
,jx0
);
514 dy00
= _mm_sub_pd(iy0
,jy0
);
515 dz00
= _mm_sub_pd(iz0
,jz0
);
517 /* Calculate squared distance and things based on it */
518 rsq00
= gmx_mm_calc_rsq_pd(dx00
,dy00
,dz00
);
520 rinv00
= gmx_mm_invsqrt_pd(rsq00
);
522 rinvsq00
= _mm_mul_pd(rinv00
,rinv00
);
524 /* Load parameters for j particles */
525 vdwjidx0A
= 2*vdwtype
[jnrA
+0];
527 /**************************
528 * CALCULATE INTERACTIONS *
529 **************************/
531 r00
= _mm_mul_pd(rsq00
,rinv00
);
533 /* Compute parameters for interactions between i and j atoms */
534 gmx_mm_load_1pair_swizzle_pd(vdwparam
+vdwioffset0
+vdwjidx0A
,&c6_00
,&c12_00
);
536 c6grid_00
= gmx_mm_load_1real_pd(vdwgridparam
+vdwioffset0
+vdwjidx0A
);
538 /* Analytical LJ-PME */
539 rinvsix
= _mm_mul_pd(_mm_mul_pd(rinvsq00
,rinvsq00
),rinvsq00
);
540 ewcljrsq
= _mm_mul_pd(ewclj2
,rsq00
);
541 ewclj6
= _mm_mul_pd(ewclj2
,_mm_mul_pd(ewclj2
,ewclj2
));
542 exponent
= gmx_simd_exp_d(ewcljrsq
);
543 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
544 poly
= _mm_mul_pd(exponent
,_mm_add_pd(_mm_sub_pd(one
,ewcljrsq
),_mm_mul_pd(_mm_mul_pd(ewcljrsq
,ewcljrsq
),one_half
)));
545 /* f6A = 6 * C6grid * (1 - poly) */
546 f6A
= _mm_mul_pd(c6grid_00
,_mm_sub_pd(one
,poly
));
547 /* f6B = C6grid * exponent * beta^6 */
548 f6B
= _mm_mul_pd(_mm_mul_pd(c6grid_00
,one_sixth
),_mm_mul_pd(exponent
,ewclj6
));
549 /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
550 fvdw
= _mm_mul_pd(_mm_add_pd(_mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00
,rinvsix
),_mm_sub_pd(c6_00
,f6A
)),rinvsix
),f6B
),rinvsq00
);
554 fscal
= _mm_unpacklo_pd(fscal
,_mm_setzero_pd());
556 /* Calculate temporary vectorial force */
557 tx
= _mm_mul_pd(fscal
,dx00
);
558 ty
= _mm_mul_pd(fscal
,dy00
);
559 tz
= _mm_mul_pd(fscal
,dz00
);
561 /* Update vectorial force */
562 fix0
= _mm_add_pd(fix0
,tx
);
563 fiy0
= _mm_add_pd(fiy0
,ty
);
564 fiz0
= _mm_add_pd(fiz0
,tz
);
566 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f
+j_coord_offsetA
,tx
,ty
,tz
);
568 /* Inner loop uses 46 flops */
571 /* End of innermost loop */
573 gmx_mm_update_iforce_1atom_swizzle_pd(fix0
,fiy0
,fiz0
,
574 f
+i_coord_offset
,fshift
+i_shift_offset
);
576 /* Increment number of inner iterations */
577 inneriter
+= j_index_end
- j_index_start
;
579 /* Outer loop uses 6 flops */
582 /* Increment number of outer iterations */
585 /* Update outer/inner flops */
587 inc_nrnb(nrnb
,eNR_NBKERNEL_VDW_F
,outeriter
*6 + inneriter
*46);