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36 * Note: this file was generated by the GROMACS sparc64_hpc_ace_double kernel generator.
44 #include "../nb_kernel.h"
45 #include "gromacs/gmxlib/nrnb.h"
47 #include "kernelutil_sparc64_hpc_ace_double.h"
50 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJEw_GeomP1P1_VF_sparc64_hpc_ace_double
51 * Electrostatics interaction: Ewald
52 * VdW interaction: LJEwald
53 * Geometry: Particle-Particle
54 * Calculate force/pot: PotentialAndForce
57 nb_kernel_ElecEw_VdwLJEw_GeomP1P1_VF_sparc64_hpc_ace_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 double precision SIMD, 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 _fjsp_v2r8 tx
,ty
,tz
,fscal
,rcutoff
,rcutoff2
,jidxall
;
80 _fjsp_v2r8 ix0
,iy0
,iz0
,fix0
,fiy0
,fiz0
,iq0
,isai0
;
81 int vdwjidx0A
,vdwjidx0B
;
82 _fjsp_v2r8 jx0
,jy0
,jz0
,fjx0
,fjy0
,fjz0
,jq0
,isaj0
;
83 _fjsp_v2r8 dx00
,dy00
,dz00
,rsq00
,rinv00
,rinvsq00
,r00
,qq00
,c6_00
,c12_00
;
84 _fjsp_v2r8 velec
,felec
,velecsum
,facel
,crf
,krf
,krf2
;
87 _fjsp_v2r8 rinvsix
,rvdw
,vvdw
,vvdw6
,vvdw12
,fvdw
,fvdw6
,fvdw12
,vvdwsum
,sh_vdw_invrcut6
;
90 _fjsp_v2r8 one_sixth
= gmx_fjsp_set1_v2r8(1.0/6.0);
91 _fjsp_v2r8 one_twelfth
= gmx_fjsp_set1_v2r8(1.0/12.0);
94 _fjsp_v2r8 ewclj
,ewclj2
,ewclj6
,ewcljrsq
,poly
,exponent
,f6A
,f6B
,sh_lj_ewald
;
95 _fjsp_v2r8 one_half
= gmx_fjsp_set1_v2r8(0.5);
96 _fjsp_v2r8 minus_one
= gmx_fjsp_set1_v2r8(-1.0);
97 _fjsp_v2r8 ewtabscale
,eweps
,sh_ewald
,ewrt
,ewtabhalfspace
,ewtabF
,ewtabFn
,ewtabD
,ewtabV
;
100 _fjsp_v2r8 dummy_mask
,cutoff_mask
;
101 _fjsp_v2r8 one
= gmx_fjsp_set1_v2r8(1.0);
102 _fjsp_v2r8 two
= gmx_fjsp_set1_v2r8(2.0);
103 union { _fjsp_v2r8 simd
; long long int i
[2]; } vfconv
,gbconv
,ewconv
;
110 jindex
= nlist
->jindex
;
112 shiftidx
= nlist
->shift
;
114 shiftvec
= fr
->shift_vec
[0];
115 fshift
= fr
->fshift
[0];
116 facel
= gmx_fjsp_set1_v2r8(fr
->ic
->epsfac
);
117 charge
= mdatoms
->chargeA
;
118 nvdwtype
= fr
->ntype
;
120 vdwtype
= mdatoms
->typeA
;
121 vdwgridparam
= fr
->ljpme_c6grid
;
122 sh_lj_ewald
= gmx_fjsp_set1_v2r8(fr
->ic
->sh_lj_ewald
);
123 ewclj
= gmx_fjsp_set1_v2r8(fr
->ic
->ewaldcoeff_lj
);
124 ewclj2
= _fjsp_mul_v2r8(minus_one
,_fjsp_mul_v2r8(ewclj
,ewclj
));
126 sh_ewald
= gmx_fjsp_set1_v2r8(fr
->ic
->sh_ewald
);
127 ewtab
= fr
->ic
->tabq_coul_FDV0
;
128 ewtabscale
= gmx_fjsp_set1_v2r8(fr
->ic
->tabq_scale
);
129 ewtabhalfspace
= gmx_fjsp_set1_v2r8(0.5/fr
->ic
->tabq_scale
);
131 /* Avoid stupid compiler warnings */
139 /* Start outer loop over neighborlists */
140 for(iidx
=0; iidx
<nri
; iidx
++)
142 /* Load shift vector for this list */
143 i_shift_offset
= DIM
*shiftidx
[iidx
];
145 /* Load limits for loop over neighbors */
146 j_index_start
= jindex
[iidx
];
147 j_index_end
= jindex
[iidx
+1];
149 /* Get outer coordinate index */
151 i_coord_offset
= DIM
*inr
;
153 /* Load i particle coords and add shift vector */
154 gmx_fjsp_load_shift_and_1rvec_broadcast_v2r8(shiftvec
+i_shift_offset
,x
+i_coord_offset
,&ix0
,&iy0
,&iz0
);
156 fix0
= _fjsp_setzero_v2r8();
157 fiy0
= _fjsp_setzero_v2r8();
158 fiz0
= _fjsp_setzero_v2r8();
160 /* Load parameters for i particles */
161 iq0
= _fjsp_mul_v2r8(facel
,gmx_fjsp_load1_v2r8(charge
+inr
+0));
162 vdwioffset0
= 2*nvdwtype
*vdwtype
[inr
+0];
164 /* Reset potential sums */
165 velecsum
= _fjsp_setzero_v2r8();
166 vvdwsum
= _fjsp_setzero_v2r8();
168 /* Start inner kernel loop */
169 for(jidx
=j_index_start
; jidx
<j_index_end
-1; jidx
+=2)
172 /* Get j neighbor index, and coordinate index */
175 j_coord_offsetA
= DIM
*jnrA
;
176 j_coord_offsetB
= DIM
*jnrB
;
178 /* load j atom coordinates */
179 gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x
+j_coord_offsetA
,x
+j_coord_offsetB
,
182 /* Calculate displacement vector */
183 dx00
= _fjsp_sub_v2r8(ix0
,jx0
);
184 dy00
= _fjsp_sub_v2r8(iy0
,jy0
);
185 dz00
= _fjsp_sub_v2r8(iz0
,jz0
);
187 /* Calculate squared distance and things based on it */
188 rsq00
= gmx_fjsp_calc_rsq_v2r8(dx00
,dy00
,dz00
);
190 rinv00
= gmx_fjsp_invsqrt_v2r8(rsq00
);
192 rinvsq00
= _fjsp_mul_v2r8(rinv00
,rinv00
);
194 /* Load parameters for j particles */
195 jq0
= gmx_fjsp_load_2real_swizzle_v2r8(charge
+jnrA
+0,charge
+jnrB
+0);
196 vdwjidx0A
= 2*vdwtype
[jnrA
+0];
197 vdwjidx0B
= 2*vdwtype
[jnrB
+0];
199 /**************************
200 * CALCULATE INTERACTIONS *
201 **************************/
203 r00
= _fjsp_mul_v2r8(rsq00
,rinv00
);
205 /* Compute parameters for interactions between i and j atoms */
206 qq00
= _fjsp_mul_v2r8(iq0
,jq0
);
207 gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam
+vdwioffset0
+vdwjidx0A
,
208 vdwparam
+vdwioffset0
+vdwjidx0B
,&c6_00
,&c12_00
);
210 c6grid_00
= gmx_fjsp_load_2real_swizzle_v2r8(vdwgridparam
+vdwioffset0
+vdwjidx0A
,
211 vdwgridparam
+vdwioffset0
+vdwjidx0B
);
213 /* EWALD ELECTROSTATICS */
215 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
216 ewrt
= _fjsp_mul_v2r8(r00
,ewtabscale
);
217 itab_tmp
= _fjsp_dtox_v2r8(ewrt
);
218 eweps
= _fjsp_sub_v2r8(ewrt
,_fjsp_xtod_v2r8(itab_tmp
));
219 _fjsp_store_v2r8(&ewconv
.simd
,itab_tmp
);
221 ewtabF
= _fjsp_load_v2r8( ewtab
+ 4*ewconv
.i
[0] );
222 ewtabD
= _fjsp_load_v2r8( ewtab
+ 4*ewconv
.i
[1] );
223 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF
,ewtabD
);
224 ewtabV
= _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab
+ 4*ewconv
.i
[0] +2);
225 ewtabFn
= _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab
+ 4*ewconv
.i
[1] +2);
226 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV
,ewtabFn
);
227 felec
= _fjsp_madd_v2r8(eweps
,ewtabD
,ewtabF
);
228 velec
= _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace
,eweps
) ,_fjsp_add_v2r8(ewtabF
,felec
), ewtabV
);
229 velec
= _fjsp_mul_v2r8(qq00
,_fjsp_sub_v2r8(rinv00
,velec
));
230 felec
= _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq00
,rinv00
),_fjsp_sub_v2r8(rinvsq00
,felec
));
232 /* Analytical LJ-PME */
233 rinvsix
= _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00
,rinvsq00
),rinvsq00
);
234 ewcljrsq
= _fjsp_mul_v2r8(ewclj2
,rsq00
);
235 ewclj6
= _fjsp_mul_v2r8(ewclj2
,_fjsp_mul_v2r8(ewclj2
,ewclj2
));
236 exponent
= gmx_simd_exp_d(ewcljrsq
);
237 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
238 poly
= _fjsp_mul_v2r8(exponent
,_fjsp_madd_v2r8(_fjsp_mul_v2r8(ewcljrsq
,ewcljrsq
),one_half
,_fjsp_sub_v2r8(one
,ewcljrsq
)));
239 /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
240 vvdw6
= _fjsp_mul_v2r8(_fjsp_madd_v2r8(c6grid_00
,_fjsp_sub_v2r8(poly
,one
),c6_00
),rinvsix
);
241 vvdw12
= _fjsp_mul_v2r8(c12_00
,_fjsp_mul_v2r8(rinvsix
,rinvsix
));
242 vvdw
= _fjsp_msub_v2r8(vvdw12
,one_twelfth
,_fjsp_mul_v2r8(vvdw6
,one_sixth
));
243 /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
244 fvdw
= _fjsp_mul_v2r8(_fjsp_add_v2r8(vvdw12
,_fjsp_msub_v2r8(_fjsp_mul_v2r8(c6grid_00
,one_sixth
),_fjsp_mul_v2r8(exponent
,ewclj6
),vvdw6
)),rinvsq00
);
246 /* Update potential sum for this i atom from the interaction with this j atom. */
247 velecsum
= _fjsp_add_v2r8(velecsum
,velec
);
248 vvdwsum
= _fjsp_add_v2r8(vvdwsum
,vvdw
);
250 fscal
= _fjsp_add_v2r8(felec
,fvdw
);
252 /* Update vectorial force */
253 fix0
= _fjsp_madd_v2r8(dx00
,fscal
,fix0
);
254 fiy0
= _fjsp_madd_v2r8(dy00
,fscal
,fiy0
);
255 fiz0
= _fjsp_madd_v2r8(dz00
,fscal
,fiz0
);
257 gmx_fjsp_decrement_fma_1rvec_2ptr_swizzle_v2r8(f
+j_coord_offsetA
,f
+j_coord_offsetB
,fscal
,dx00
,dy00
,dz00
);
259 /* Inner loop uses 68 flops */
266 j_coord_offsetA
= DIM
*jnrA
;
268 /* load j atom coordinates */
269 gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x
+j_coord_offsetA
,
272 /* Calculate displacement vector */
273 dx00
= _fjsp_sub_v2r8(ix0
,jx0
);
274 dy00
= _fjsp_sub_v2r8(iy0
,jy0
);
275 dz00
= _fjsp_sub_v2r8(iz0
,jz0
);
277 /* Calculate squared distance and things based on it */
278 rsq00
= gmx_fjsp_calc_rsq_v2r8(dx00
,dy00
,dz00
);
280 rinv00
= gmx_fjsp_invsqrt_v2r8(rsq00
);
282 rinvsq00
= _fjsp_mul_v2r8(rinv00
,rinv00
);
284 /* Load parameters for j particles */
285 jq0
= _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge
+jnrA
+0);
286 vdwjidx0A
= 2*vdwtype
[jnrA
+0];
288 /**************************
289 * CALCULATE INTERACTIONS *
290 **************************/
292 r00
= _fjsp_mul_v2r8(rsq00
,rinv00
);
294 /* Compute parameters for interactions between i and j atoms */
295 qq00
= _fjsp_mul_v2r8(iq0
,jq0
);
296 gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam
+vdwioffset0
+vdwjidx0A
,
297 vdwparam
+vdwioffset0
+vdwjidx0B
,&c6_00
,&c12_00
);
299 c6grid_00
= gmx_fjsp_load_2real_swizzle_v2r8(vdwgridparam
+vdwioffset0
+vdwjidx0A
,
300 vdwgridparam
+vdwioffset0
+vdwjidx0B
);
302 /* EWALD ELECTROSTATICS */
304 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
305 ewrt
= _fjsp_mul_v2r8(r00
,ewtabscale
);
306 itab_tmp
= _fjsp_dtox_v2r8(ewrt
);
307 eweps
= _fjsp_sub_v2r8(ewrt
,_fjsp_xtod_v2r8(itab_tmp
));
308 _fjsp_store_v2r8(&ewconv
.simd
,itab_tmp
);
310 ewtabF
= _fjsp_load_v2r8( ewtab
+ 4*ewconv
.i
[0] );
311 ewtabD
= _fjsp_setzero_v2r8();
312 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF
,ewtabD
);
313 ewtabV
= _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab
+ 4*ewconv
.i
[0] +2);
314 ewtabFn
= _fjsp_setzero_v2r8();
315 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV
,ewtabFn
);
316 felec
= _fjsp_madd_v2r8(eweps
,ewtabD
,ewtabF
);
317 velec
= _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace
,eweps
) ,_fjsp_add_v2r8(ewtabF
,felec
), ewtabV
);
318 velec
= _fjsp_mul_v2r8(qq00
,_fjsp_sub_v2r8(rinv00
,velec
));
319 felec
= _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq00
,rinv00
),_fjsp_sub_v2r8(rinvsq00
,felec
));
321 /* Analytical LJ-PME */
322 rinvsix
= _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00
,rinvsq00
),rinvsq00
);
323 ewcljrsq
= _fjsp_mul_v2r8(ewclj2
,rsq00
);
324 ewclj6
= _fjsp_mul_v2r8(ewclj2
,_fjsp_mul_v2r8(ewclj2
,ewclj2
));
325 exponent
= gmx_simd_exp_d(ewcljrsq
);
326 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
327 poly
= _fjsp_mul_v2r8(exponent
,_fjsp_madd_v2r8(_fjsp_mul_v2r8(ewcljrsq
,ewcljrsq
),one_half
,_fjsp_sub_v2r8(one
,ewcljrsq
)));
328 /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
329 vvdw6
= _fjsp_mul_v2r8(_fjsp_madd_v2r8(c6grid_00
,_fjsp_sub_v2r8(poly
,one
),c6_00
),rinvsix
);
330 vvdw12
= _fjsp_mul_v2r8(c12_00
,_fjsp_mul_v2r8(rinvsix
,rinvsix
));
331 vvdw
= _fjsp_msub_v2r8(vvdw12
,one_twelfth
,_fjsp_mul_v2r8(vvdw6
,one_sixth
));
332 /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
333 fvdw
= _fjsp_mul_v2r8(_fjsp_add_v2r8(vvdw12
,_fjsp_msub_v2r8(_fjsp_mul_v2r8(c6grid_00
,one_sixth
),_fjsp_mul_v2r8(exponent
,ewclj6
),vvdw6
)),rinvsq00
);
335 /* Update potential sum for this i atom from the interaction with this j atom. */
336 velec
= _fjsp_unpacklo_v2r8(velec
,_fjsp_setzero_v2r8());
337 velecsum
= _fjsp_add_v2r8(velecsum
,velec
);
338 vvdw
= _fjsp_unpacklo_v2r8(vvdw
,_fjsp_setzero_v2r8());
339 vvdwsum
= _fjsp_add_v2r8(vvdwsum
,vvdw
);
341 fscal
= _fjsp_add_v2r8(felec
,fvdw
);
343 fscal
= _fjsp_unpacklo_v2r8(fscal
,_fjsp_setzero_v2r8());
345 /* Update vectorial force */
346 fix0
= _fjsp_madd_v2r8(dx00
,fscal
,fix0
);
347 fiy0
= _fjsp_madd_v2r8(dy00
,fscal
,fiy0
);
348 fiz0
= _fjsp_madd_v2r8(dz00
,fscal
,fiz0
);
350 gmx_fjsp_decrement_fma_1rvec_1ptr_swizzle_v2r8(f
+j_coord_offsetA
,fscal
,dx00
,dy00
,dz00
);
352 /* Inner loop uses 68 flops */
355 /* End of innermost loop */
357 gmx_fjsp_update_iforce_1atom_swizzle_v2r8(fix0
,fiy0
,fiz0
,
358 f
+i_coord_offset
,fshift
+i_shift_offset
);
361 /* Update potential energies */
362 gmx_fjsp_update_1pot_v2r8(velecsum
,kernel_data
->energygrp_elec
+ggid
);
363 gmx_fjsp_update_1pot_v2r8(vvdwsum
,kernel_data
->energygrp_vdw
+ggid
);
365 /* Increment number of inner iterations */
366 inneriter
+= j_index_end
- j_index_start
;
368 /* Outer loop uses 9 flops */
371 /* Increment number of outer iterations */
374 /* Update outer/inner flops */
376 inc_nrnb(nrnb
,eNR_NBKERNEL_ELEC_VDW_VF
,outeriter
*9 + inneriter
*68);
379 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJEw_GeomP1P1_F_sparc64_hpc_ace_double
380 * Electrostatics interaction: Ewald
381 * VdW interaction: LJEwald
382 * Geometry: Particle-Particle
383 * Calculate force/pot: Force
386 nb_kernel_ElecEw_VdwLJEw_GeomP1P1_F_sparc64_hpc_ace_double
387 (t_nblist
* gmx_restrict nlist
,
388 rvec
* gmx_restrict xx
,
389 rvec
* gmx_restrict ff
,
390 struct t_forcerec
* gmx_restrict fr
,
391 t_mdatoms
* gmx_restrict mdatoms
,
392 nb_kernel_data_t gmx_unused
* gmx_restrict kernel_data
,
393 t_nrnb
* gmx_restrict nrnb
)
395 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
396 * just 0 for non-waters.
397 * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
398 * jnr indices corresponding to data put in the four positions in the SIMD register.
400 int i_shift_offset
,i_coord_offset
,outeriter
,inneriter
;
401 int j_index_start
,j_index_end
,jidx
,nri
,inr
,ggid
,iidx
;
403 int j_coord_offsetA
,j_coord_offsetB
;
404 int *iinr
,*jindex
,*jjnr
,*shiftidx
,*gid
;
406 real
*shiftvec
,*fshift
,*x
,*f
;
407 _fjsp_v2r8 tx
,ty
,tz
,fscal
,rcutoff
,rcutoff2
,jidxall
;
409 _fjsp_v2r8 ix0
,iy0
,iz0
,fix0
,fiy0
,fiz0
,iq0
,isai0
;
410 int vdwjidx0A
,vdwjidx0B
;
411 _fjsp_v2r8 jx0
,jy0
,jz0
,fjx0
,fjy0
,fjz0
,jq0
,isaj0
;
412 _fjsp_v2r8 dx00
,dy00
,dz00
,rsq00
,rinv00
,rinvsq00
,r00
,qq00
,c6_00
,c12_00
;
413 _fjsp_v2r8 velec
,felec
,velecsum
,facel
,crf
,krf
,krf2
;
416 _fjsp_v2r8 rinvsix
,rvdw
,vvdw
,vvdw6
,vvdw12
,fvdw
,fvdw6
,fvdw12
,vvdwsum
,sh_vdw_invrcut6
;
419 _fjsp_v2r8 one_sixth
= gmx_fjsp_set1_v2r8(1.0/6.0);
420 _fjsp_v2r8 one_twelfth
= gmx_fjsp_set1_v2r8(1.0/12.0);
421 _fjsp_v2r8 c6grid_00
;
423 _fjsp_v2r8 ewclj
,ewclj2
,ewclj6
,ewcljrsq
,poly
,exponent
,f6A
,f6B
,sh_lj_ewald
;
424 _fjsp_v2r8 one_half
= gmx_fjsp_set1_v2r8(0.5);
425 _fjsp_v2r8 minus_one
= gmx_fjsp_set1_v2r8(-1.0);
426 _fjsp_v2r8 ewtabscale
,eweps
,sh_ewald
,ewrt
,ewtabhalfspace
,ewtabF
,ewtabFn
,ewtabD
,ewtabV
;
429 _fjsp_v2r8 dummy_mask
,cutoff_mask
;
430 _fjsp_v2r8 one
= gmx_fjsp_set1_v2r8(1.0);
431 _fjsp_v2r8 two
= gmx_fjsp_set1_v2r8(2.0);
432 union { _fjsp_v2r8 simd
; long long int i
[2]; } vfconv
,gbconv
,ewconv
;
439 jindex
= nlist
->jindex
;
441 shiftidx
= nlist
->shift
;
443 shiftvec
= fr
->shift_vec
[0];
444 fshift
= fr
->fshift
[0];
445 facel
= gmx_fjsp_set1_v2r8(fr
->ic
->epsfac
);
446 charge
= mdatoms
->chargeA
;
447 nvdwtype
= fr
->ntype
;
449 vdwtype
= mdatoms
->typeA
;
450 vdwgridparam
= fr
->ljpme_c6grid
;
451 sh_lj_ewald
= gmx_fjsp_set1_v2r8(fr
->ic
->sh_lj_ewald
);
452 ewclj
= gmx_fjsp_set1_v2r8(fr
->ic
->ewaldcoeff_lj
);
453 ewclj2
= _fjsp_mul_v2r8(minus_one
,_fjsp_mul_v2r8(ewclj
,ewclj
));
455 sh_ewald
= gmx_fjsp_set1_v2r8(fr
->ic
->sh_ewald
);
456 ewtab
= fr
->ic
->tabq_coul_F
;
457 ewtabscale
= gmx_fjsp_set1_v2r8(fr
->ic
->tabq_scale
);
458 ewtabhalfspace
= gmx_fjsp_set1_v2r8(0.5/fr
->ic
->tabq_scale
);
460 /* Avoid stupid compiler warnings */
468 /* Start outer loop over neighborlists */
469 for(iidx
=0; iidx
<nri
; iidx
++)
471 /* Load shift vector for this list */
472 i_shift_offset
= DIM
*shiftidx
[iidx
];
474 /* Load limits for loop over neighbors */
475 j_index_start
= jindex
[iidx
];
476 j_index_end
= jindex
[iidx
+1];
478 /* Get outer coordinate index */
480 i_coord_offset
= DIM
*inr
;
482 /* Load i particle coords and add shift vector */
483 gmx_fjsp_load_shift_and_1rvec_broadcast_v2r8(shiftvec
+i_shift_offset
,x
+i_coord_offset
,&ix0
,&iy0
,&iz0
);
485 fix0
= _fjsp_setzero_v2r8();
486 fiy0
= _fjsp_setzero_v2r8();
487 fiz0
= _fjsp_setzero_v2r8();
489 /* Load parameters for i particles */
490 iq0
= _fjsp_mul_v2r8(facel
,gmx_fjsp_load1_v2r8(charge
+inr
+0));
491 vdwioffset0
= 2*nvdwtype
*vdwtype
[inr
+0];
493 /* Start inner kernel loop */
494 for(jidx
=j_index_start
; jidx
<j_index_end
-1; jidx
+=2)
497 /* Get j neighbor index, and coordinate index */
500 j_coord_offsetA
= DIM
*jnrA
;
501 j_coord_offsetB
= DIM
*jnrB
;
503 /* load j atom coordinates */
504 gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x
+j_coord_offsetA
,x
+j_coord_offsetB
,
507 /* Calculate displacement vector */
508 dx00
= _fjsp_sub_v2r8(ix0
,jx0
);
509 dy00
= _fjsp_sub_v2r8(iy0
,jy0
);
510 dz00
= _fjsp_sub_v2r8(iz0
,jz0
);
512 /* Calculate squared distance and things based on it */
513 rsq00
= gmx_fjsp_calc_rsq_v2r8(dx00
,dy00
,dz00
);
515 rinv00
= gmx_fjsp_invsqrt_v2r8(rsq00
);
517 rinvsq00
= _fjsp_mul_v2r8(rinv00
,rinv00
);
519 /* Load parameters for j particles */
520 jq0
= gmx_fjsp_load_2real_swizzle_v2r8(charge
+jnrA
+0,charge
+jnrB
+0);
521 vdwjidx0A
= 2*vdwtype
[jnrA
+0];
522 vdwjidx0B
= 2*vdwtype
[jnrB
+0];
524 /**************************
525 * CALCULATE INTERACTIONS *
526 **************************/
528 r00
= _fjsp_mul_v2r8(rsq00
,rinv00
);
530 /* Compute parameters for interactions between i and j atoms */
531 qq00
= _fjsp_mul_v2r8(iq0
,jq0
);
532 gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam
+vdwioffset0
+vdwjidx0A
,
533 vdwparam
+vdwioffset0
+vdwjidx0B
,&c6_00
,&c12_00
);
535 c6grid_00
= gmx_fjsp_load_2real_swizzle_v2r8(vdwgridparam
+vdwioffset0
+vdwjidx0A
,
536 vdwgridparam
+vdwioffset0
+vdwjidx0B
);
538 /* EWALD ELECTROSTATICS */
540 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
541 ewrt
= _fjsp_mul_v2r8(r00
,ewtabscale
);
542 itab_tmp
= _fjsp_dtox_v2r8(ewrt
);
543 eweps
= _fjsp_sub_v2r8(ewrt
,_fjsp_xtod_v2r8(itab_tmp
));
544 _fjsp_store_v2r8(&ewconv
.simd
,itab_tmp
);
546 gmx_fjsp_load_2pair_swizzle_v2r8(ewtab
+ewconv
.i
[0],ewtab
+ewconv
.i
[1],
548 felec
= _fjsp_madd_v2r8(eweps
,ewtabFn
,_fjsp_nmsub_v2r8(eweps
,ewtabF
,ewtabF
));
549 felec
= _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq00
,rinv00
),_fjsp_sub_v2r8(rinvsq00
,felec
));
551 /* Analytical LJ-PME */
552 rinvsix
= _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00
,rinvsq00
),rinvsq00
);
553 ewcljrsq
= _fjsp_mul_v2r8(ewclj2
,rsq00
);
554 ewclj6
= _fjsp_mul_v2r8(ewclj2
,_fjsp_mul_v2r8(ewclj2
,ewclj2
));
555 exponent
= gmx_simd_exp_d(ewcljrsq
);
556 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
557 poly
= _fjsp_mul_v2r8(exponent
,_fjsp_madd_v2r8(_fjsp_mul_v2r8(ewcljrsq
,ewcljrsq
),one_half
,_fjsp_sub_v2r8(one
,ewcljrsq
)));
558 /* f6A = 6 * C6grid * (1 - poly) */
559 f6A
= _fjsp_mul_v2r8(c6grid_00
,_fjsp_sub_v2r8(one
,poly
));
560 /* f6B = C6grid * exponent * beta^6 */
561 f6B
= _fjsp_mul_v2r8(_fjsp_mul_v2r8(c6grid_00
,one_sixth
),_fjsp_mul_v2r8(exponent
,ewclj6
));
562 /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
563 fvdw
= _fjsp_mul_v2r8(_fjsp_madd_v2r8(_fjsp_msub_v2r8(c12_00
,rinvsix
,_fjsp_sub_v2r8(c6_00
,f6A
)),rinvsix
,f6B
),rinvsq00
);
565 fscal
= _fjsp_add_v2r8(felec
,fvdw
);
567 /* Update vectorial force */
568 fix0
= _fjsp_madd_v2r8(dx00
,fscal
,fix0
);
569 fiy0
= _fjsp_madd_v2r8(dy00
,fscal
,fiy0
);
570 fiz0
= _fjsp_madd_v2r8(dz00
,fscal
,fiz0
);
572 gmx_fjsp_decrement_fma_1rvec_2ptr_swizzle_v2r8(f
+j_coord_offsetA
,f
+j_coord_offsetB
,fscal
,dx00
,dy00
,dz00
);
574 /* Inner loop uses 61 flops */
581 j_coord_offsetA
= DIM
*jnrA
;
583 /* load j atom coordinates */
584 gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x
+j_coord_offsetA
,
587 /* Calculate displacement vector */
588 dx00
= _fjsp_sub_v2r8(ix0
,jx0
);
589 dy00
= _fjsp_sub_v2r8(iy0
,jy0
);
590 dz00
= _fjsp_sub_v2r8(iz0
,jz0
);
592 /* Calculate squared distance and things based on it */
593 rsq00
= gmx_fjsp_calc_rsq_v2r8(dx00
,dy00
,dz00
);
595 rinv00
= gmx_fjsp_invsqrt_v2r8(rsq00
);
597 rinvsq00
= _fjsp_mul_v2r8(rinv00
,rinv00
);
599 /* Load parameters for j particles */
600 jq0
= _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge
+jnrA
+0);
601 vdwjidx0A
= 2*vdwtype
[jnrA
+0];
603 /**************************
604 * CALCULATE INTERACTIONS *
605 **************************/
607 r00
= _fjsp_mul_v2r8(rsq00
,rinv00
);
609 /* Compute parameters for interactions between i and j atoms */
610 qq00
= _fjsp_mul_v2r8(iq0
,jq0
);
611 gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam
+vdwioffset0
+vdwjidx0A
,
612 vdwparam
+vdwioffset0
+vdwjidx0B
,&c6_00
,&c12_00
);
614 c6grid_00
= gmx_fjsp_load_2real_swizzle_v2r8(vdwgridparam
+vdwioffset0
+vdwjidx0A
,
615 vdwgridparam
+vdwioffset0
+vdwjidx0B
);
617 /* EWALD ELECTROSTATICS */
619 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
620 ewrt
= _fjsp_mul_v2r8(r00
,ewtabscale
);
621 itab_tmp
= _fjsp_dtox_v2r8(ewrt
);
622 eweps
= _fjsp_sub_v2r8(ewrt
,_fjsp_xtod_v2r8(itab_tmp
));
623 _fjsp_store_v2r8(&ewconv
.simd
,itab_tmp
);
625 gmx_fjsp_load_1pair_swizzle_v2r8(ewtab
+ewconv
.i
[0],&ewtabF
,&ewtabFn
);
626 felec
= _fjsp_madd_v2r8(eweps
,ewtabFn
,_fjsp_nmsub_v2r8(eweps
,ewtabF
,ewtabF
));
627 felec
= _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq00
,rinv00
),_fjsp_sub_v2r8(rinvsq00
,felec
));
629 /* Analytical LJ-PME */
630 rinvsix
= _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00
,rinvsq00
),rinvsq00
);
631 ewcljrsq
= _fjsp_mul_v2r8(ewclj2
,rsq00
);
632 ewclj6
= _fjsp_mul_v2r8(ewclj2
,_fjsp_mul_v2r8(ewclj2
,ewclj2
));
633 exponent
= gmx_simd_exp_d(ewcljrsq
);
634 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
635 poly
= _fjsp_mul_v2r8(exponent
,_fjsp_madd_v2r8(_fjsp_mul_v2r8(ewcljrsq
,ewcljrsq
),one_half
,_fjsp_sub_v2r8(one
,ewcljrsq
)));
636 /* f6A = 6 * C6grid * (1 - poly) */
637 f6A
= _fjsp_mul_v2r8(c6grid_00
,_fjsp_sub_v2r8(one
,poly
));
638 /* f6B = C6grid * exponent * beta^6 */
639 f6B
= _fjsp_mul_v2r8(_fjsp_mul_v2r8(c6grid_00
,one_sixth
),_fjsp_mul_v2r8(exponent
,ewclj6
));
640 /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
641 fvdw
= _fjsp_mul_v2r8(_fjsp_madd_v2r8(_fjsp_msub_v2r8(c12_00
,rinvsix
,_fjsp_sub_v2r8(c6_00
,f6A
)),rinvsix
,f6B
),rinvsq00
);
643 fscal
= _fjsp_add_v2r8(felec
,fvdw
);
645 fscal
= _fjsp_unpacklo_v2r8(fscal
,_fjsp_setzero_v2r8());
647 /* Update vectorial force */
648 fix0
= _fjsp_madd_v2r8(dx00
,fscal
,fix0
);
649 fiy0
= _fjsp_madd_v2r8(dy00
,fscal
,fiy0
);
650 fiz0
= _fjsp_madd_v2r8(dz00
,fscal
,fiz0
);
652 gmx_fjsp_decrement_fma_1rvec_1ptr_swizzle_v2r8(f
+j_coord_offsetA
,fscal
,dx00
,dy00
,dz00
);
654 /* Inner loop uses 61 flops */
657 /* End of innermost loop */
659 gmx_fjsp_update_iforce_1atom_swizzle_v2r8(fix0
,fiy0
,fiz0
,
660 f
+i_coord_offset
,fshift
+i_shift_offset
);
662 /* Increment number of inner iterations */
663 inneriter
+= j_index_end
- j_index_start
;
665 /* Outer loop uses 7 flops */
668 /* Increment number of outer iterations */
671 /* Update outer/inner flops */
673 inc_nrnb(nrnb
,eNR_NBKERNEL_ELEC_VDW_F
,outeriter
*7 + inneriter
*61);