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36 * Note: this file was generated by the GROMACS sparc64_hpc_ace_double kernel generator.
42 #include "../nb_kernel.h"
43 #include "types/simple.h"
44 #include "gromacs/math/vec.h"
47 #include "kernelutil_sparc64_hpc_ace_double.h"
50 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwLJ_GeomP1P1_VF_sparc64_hpc_ace_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_sparc64_hpc_ace_double
58 (t_nblist * gmx_restrict nlist,
59 rvec * gmx_restrict xx,
60 rvec * gmx_restrict ff,
61 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);
92 _fjsp_v2r8 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
95 _fjsp_v2r8 dummy_mask,cutoff_mask;
96 _fjsp_v2r8 one = gmx_fjsp_set1_v2r8(1.0);
97 _fjsp_v2r8 two = gmx_fjsp_set1_v2r8(2.0);
98 union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
105 jindex = nlist->jindex;
107 shiftidx = nlist->shift;
109 shiftvec = fr->shift_vec[0];
110 fshift = fr->fshift[0];
111 facel = gmx_fjsp_set1_v2r8(fr->epsfac);
112 charge = mdatoms->chargeA;
113 nvdwtype = fr->ntype;
115 vdwtype = mdatoms->typeA;
117 vftab = kernel_data->table_elec->data;
118 vftabscale = gmx_fjsp_set1_v2r8(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_fjsp_load_shift_and_1rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
145 fix0 = _fjsp_setzero_v2r8();
146 fiy0 = _fjsp_setzero_v2r8();
147 fiz0 = _fjsp_setzero_v2r8();
149 /* Load parameters for i particles */
150 iq0 = _fjsp_mul_v2r8(facel,gmx_fjsp_load1_v2r8(charge+inr+0));
151 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
153 /* Reset potential sums */
154 velecsum = _fjsp_setzero_v2r8();
155 vvdwsum = _fjsp_setzero_v2r8();
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_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
171 /* Calculate displacement vector */
172 dx00 = _fjsp_sub_v2r8(ix0,jx0);
173 dy00 = _fjsp_sub_v2r8(iy0,jy0);
174 dz00 = _fjsp_sub_v2r8(iz0,jz0);
176 /* Calculate squared distance and things based on it */
177 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
179 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
181 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
183 /* Load parameters for j particles */
184 jq0 = gmx_fjsp_load_2real_swizzle_v2r8(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 = _fjsp_mul_v2r8(rsq00,rinv00);
194 /* Compute parameters for interactions between i and j atoms */
195 qq00 = _fjsp_mul_v2r8(iq0,jq0);
196 gmx_fjsp_load_2pair_swizzle_v2r8(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 = _fjsp_mul_v2r8(r00,vftabscale);
201 itab_tmp = _fjsp_dtox_v2r8(rt);
202 vfeps = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
203 twovfeps = _fjsp_add_v2r8(vfeps,vfeps);
204 _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
209 /* CUBIC SPLINE TABLE ELECTROSTATICS */
210 Y = _fjsp_load_v2r8( vftab + vfconv.i[0] );
211 F = _fjsp_load_v2r8( vftab + vfconv.i[1] );
212 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
213 G = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
214 H = _fjsp_load_v2r8( vftab + vfconv.i[1] +2);
215 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
216 Fp = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
217 VV = _fjsp_madd_v2r8(vfeps,Fp,Y);
218 velec = _fjsp_mul_v2r8(qq00,VV);
219 FF = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
220 felec = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq00,FF),_fjsp_mul_v2r8(vftabscale,rinv00)));
222 /* LENNARD-JONES DISPERSION/REPULSION */
224 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
225 vvdw6 = _fjsp_mul_v2r8(c6_00,rinvsix);
226 vvdw12 = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
227 vvdw = _fjsp_msub_v2r8( vvdw12,one_twelfth, _fjsp_mul_v2r8(vvdw6,one_sixth) );
228 fvdw = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
230 /* Update potential sum for this i atom from the interaction with this j atom. */
231 velecsum = _fjsp_add_v2r8(velecsum,velec);
232 vvdwsum = _fjsp_add_v2r8(vvdwsum,vvdw);
234 fscal = _fjsp_add_v2r8(felec,fvdw);
236 /* Update vectorial force */
237 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
238 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
239 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
241 gmx_fjsp_decrement_fma_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fscal,dx00,dy00,dz00);
243 /* Inner loop uses 59 flops */
250 j_coord_offsetA = DIM*jnrA;
252 /* load j atom coordinates */
253 gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
256 /* Calculate displacement vector */
257 dx00 = _fjsp_sub_v2r8(ix0,jx0);
258 dy00 = _fjsp_sub_v2r8(iy0,jy0);
259 dz00 = _fjsp_sub_v2r8(iz0,jz0);
261 /* Calculate squared distance and things based on it */
262 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
264 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
266 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
268 /* Load parameters for j particles */
269 jq0 = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
270 vdwjidx0A = 2*vdwtype[jnrA+0];
272 /**************************
273 * CALCULATE INTERACTIONS *
274 **************************/
276 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
278 /* Compute parameters for interactions between i and j atoms */
279 qq00 = _fjsp_mul_v2r8(iq0,jq0);
280 gmx_fjsp_load_1pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
282 /* Calculate table index by multiplying r with table scale and truncate to integer */
283 rt = _fjsp_mul_v2r8(r00,vftabscale);
284 itab_tmp = _fjsp_dtox_v2r8(rt);
285 vfeps = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
286 twovfeps = _fjsp_add_v2r8(vfeps,vfeps);
287 _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
292 /* CUBIC SPLINE TABLE ELECTROSTATICS */
293 Y = _fjsp_load_v2r8( vftab + vfconv.i[0] );
294 F = _fjsp_setzero_v2r8();
295 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
296 G = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
297 H = _fjsp_setzero_v2r8();
298 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
299 Fp = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
300 VV = _fjsp_madd_v2r8(vfeps,Fp,Y);
301 velec = _fjsp_mul_v2r8(qq00,VV);
302 FF = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
303 felec = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq00,FF),_fjsp_mul_v2r8(vftabscale,rinv00)));
305 /* LENNARD-JONES DISPERSION/REPULSION */
307 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
308 vvdw6 = _fjsp_mul_v2r8(c6_00,rinvsix);
309 vvdw12 = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
310 vvdw = _fjsp_msub_v2r8( vvdw12,one_twelfth, _fjsp_mul_v2r8(vvdw6,one_sixth) );
311 fvdw = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
313 /* Update potential sum for this i atom from the interaction with this j atom. */
314 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
315 velecsum = _fjsp_add_v2r8(velecsum,velec);
316 vvdw = _fjsp_unpacklo_v2r8(vvdw,_fjsp_setzero_v2r8());
317 vvdwsum = _fjsp_add_v2r8(vvdwsum,vvdw);
319 fscal = _fjsp_add_v2r8(felec,fvdw);
321 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
323 /* Update vectorial force */
324 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
325 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
326 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
328 gmx_fjsp_decrement_fma_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fscal,dx00,dy00,dz00);
330 /* Inner loop uses 59 flops */
333 /* End of innermost loop */
335 gmx_fjsp_update_iforce_1atom_swizzle_v2r8(fix0,fiy0,fiz0,
336 f+i_coord_offset,fshift+i_shift_offset);
339 /* Update potential energies */
340 gmx_fjsp_update_1pot_v2r8(velecsum,kernel_data->energygrp_elec+ggid);
341 gmx_fjsp_update_1pot_v2r8(vvdwsum,kernel_data->energygrp_vdw+ggid);
343 /* Increment number of inner iterations */
344 inneriter += j_index_end - j_index_start;
346 /* Outer loop uses 9 flops */
349 /* Increment number of outer iterations */
352 /* Update outer/inner flops */
354 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*59);
357 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwLJ_GeomP1P1_F_sparc64_hpc_ace_double
358 * Electrostatics interaction: CubicSplineTable
359 * VdW interaction: LennardJones
360 * Geometry: Particle-Particle
361 * Calculate force/pot: Force
364 nb_kernel_ElecCSTab_VdwLJ_GeomP1P1_F_sparc64_hpc_ace_double
365 (t_nblist * gmx_restrict nlist,
366 rvec * gmx_restrict xx,
367 rvec * gmx_restrict ff,
368 t_forcerec * gmx_restrict fr,
369 t_mdatoms * gmx_restrict mdatoms,
370 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
371 t_nrnb * gmx_restrict nrnb)
373 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
374 * just 0 for non-waters.
375 * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
376 * jnr indices corresponding to data put in the four positions in the SIMD register.
378 int i_shift_offset,i_coord_offset,outeriter,inneriter;
379 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
381 int j_coord_offsetA,j_coord_offsetB;
382 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
384 real *shiftvec,*fshift,*x,*f;
385 _fjsp_v2r8 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
387 _fjsp_v2r8 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
388 int vdwjidx0A,vdwjidx0B;
389 _fjsp_v2r8 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
390 _fjsp_v2r8 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
391 _fjsp_v2r8 velec,felec,velecsum,facel,crf,krf,krf2;
394 _fjsp_v2r8 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
397 _fjsp_v2r8 one_sixth = gmx_fjsp_set1_v2r8(1.0/6.0);
398 _fjsp_v2r8 one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
399 _fjsp_v2r8 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
402 _fjsp_v2r8 dummy_mask,cutoff_mask;
403 _fjsp_v2r8 one = gmx_fjsp_set1_v2r8(1.0);
404 _fjsp_v2r8 two = gmx_fjsp_set1_v2r8(2.0);
405 union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
412 jindex = nlist->jindex;
414 shiftidx = nlist->shift;
416 shiftvec = fr->shift_vec[0];
417 fshift = fr->fshift[0];
418 facel = gmx_fjsp_set1_v2r8(fr->epsfac);
419 charge = mdatoms->chargeA;
420 nvdwtype = fr->ntype;
422 vdwtype = mdatoms->typeA;
424 vftab = kernel_data->table_elec->data;
425 vftabscale = gmx_fjsp_set1_v2r8(kernel_data->table_elec->scale);
427 /* Avoid stupid compiler warnings */
435 /* Start outer loop over neighborlists */
436 for(iidx=0; iidx<nri; iidx++)
438 /* Load shift vector for this list */
439 i_shift_offset = DIM*shiftidx[iidx];
441 /* Load limits for loop over neighbors */
442 j_index_start = jindex[iidx];
443 j_index_end = jindex[iidx+1];
445 /* Get outer coordinate index */
447 i_coord_offset = DIM*inr;
449 /* Load i particle coords and add shift vector */
450 gmx_fjsp_load_shift_and_1rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
452 fix0 = _fjsp_setzero_v2r8();
453 fiy0 = _fjsp_setzero_v2r8();
454 fiz0 = _fjsp_setzero_v2r8();
456 /* Load parameters for i particles */
457 iq0 = _fjsp_mul_v2r8(facel,gmx_fjsp_load1_v2r8(charge+inr+0));
458 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
460 /* Start inner kernel loop */
461 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
464 /* Get j neighbor index, and coordinate index */
467 j_coord_offsetA = DIM*jnrA;
468 j_coord_offsetB = DIM*jnrB;
470 /* load j atom coordinates */
471 gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
474 /* Calculate displacement vector */
475 dx00 = _fjsp_sub_v2r8(ix0,jx0);
476 dy00 = _fjsp_sub_v2r8(iy0,jy0);
477 dz00 = _fjsp_sub_v2r8(iz0,jz0);
479 /* Calculate squared distance and things based on it */
480 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
482 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
484 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
486 /* Load parameters for j particles */
487 jq0 = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
488 vdwjidx0A = 2*vdwtype[jnrA+0];
489 vdwjidx0B = 2*vdwtype[jnrB+0];
491 /**************************
492 * CALCULATE INTERACTIONS *
493 **************************/
495 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
497 /* Compute parameters for interactions between i and j atoms */
498 qq00 = _fjsp_mul_v2r8(iq0,jq0);
499 gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
500 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
502 /* Calculate table index by multiplying r with table scale and truncate to integer */
503 rt = _fjsp_mul_v2r8(r00,vftabscale);
504 itab_tmp = _fjsp_dtox_v2r8(rt);
505 vfeps = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
506 twovfeps = _fjsp_add_v2r8(vfeps,vfeps);
507 _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
512 /* CUBIC SPLINE TABLE ELECTROSTATICS */
513 Y = _fjsp_load_v2r8( vftab + vfconv.i[0] );
514 F = _fjsp_load_v2r8( vftab + vfconv.i[1] );
515 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
516 G = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
517 H = _fjsp_load_v2r8( vftab + vfconv.i[1] +2);
518 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
519 Fp = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
520 FF = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
521 felec = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq00,FF),_fjsp_mul_v2r8(vftabscale,rinv00)));
523 /* LENNARD-JONES DISPERSION/REPULSION */
525 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
526 fvdw = _fjsp_mul_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,c6_00),_fjsp_mul_v2r8(rinvsix,rinvsq00));
528 fscal = _fjsp_add_v2r8(felec,fvdw);
530 /* Update vectorial force */
531 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
532 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
533 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
535 gmx_fjsp_decrement_fma_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fscal,dx00,dy00,dz00);
537 /* Inner loop uses 50 flops */
544 j_coord_offsetA = DIM*jnrA;
546 /* load j atom coordinates */
547 gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
550 /* Calculate displacement vector */
551 dx00 = _fjsp_sub_v2r8(ix0,jx0);
552 dy00 = _fjsp_sub_v2r8(iy0,jy0);
553 dz00 = _fjsp_sub_v2r8(iz0,jz0);
555 /* Calculate squared distance and things based on it */
556 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
558 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
560 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
562 /* Load parameters for j particles */
563 jq0 = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
564 vdwjidx0A = 2*vdwtype[jnrA+0];
566 /**************************
567 * CALCULATE INTERACTIONS *
568 **************************/
570 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
572 /* Compute parameters for interactions between i and j atoms */
573 qq00 = _fjsp_mul_v2r8(iq0,jq0);
574 gmx_fjsp_load_1pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
576 /* Calculate table index by multiplying r with table scale and truncate to integer */
577 rt = _fjsp_mul_v2r8(r00,vftabscale);
578 itab_tmp = _fjsp_dtox_v2r8(rt);
579 vfeps = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
580 twovfeps = _fjsp_add_v2r8(vfeps,vfeps);
581 _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
586 /* CUBIC SPLINE TABLE ELECTROSTATICS */
587 Y = _fjsp_load_v2r8( vftab + vfconv.i[0] );
588 F = _fjsp_setzero_v2r8();
589 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
590 G = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
591 H = _fjsp_setzero_v2r8();
592 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
593 Fp = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
594 FF = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
595 felec = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq00,FF),_fjsp_mul_v2r8(vftabscale,rinv00)));
597 /* LENNARD-JONES DISPERSION/REPULSION */
599 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
600 fvdw = _fjsp_mul_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,c6_00),_fjsp_mul_v2r8(rinvsix,rinvsq00));
602 fscal = _fjsp_add_v2r8(felec,fvdw);
604 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
606 /* Update vectorial force */
607 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
608 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
609 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
611 gmx_fjsp_decrement_fma_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fscal,dx00,dy00,dz00);
613 /* Inner loop uses 50 flops */
616 /* End of innermost loop */
618 gmx_fjsp_update_iforce_1atom_swizzle_v2r8(fix0,fiy0,fiz0,
619 f+i_coord_offset,fshift+i_shift_offset);
621 /* Increment number of inner iterations */
622 inneriter += j_index_end - j_index_start;
624 /* Outer loop uses 7 flops */
627 /* Increment number of outer iterations */
630 /* Update outer/inner flops */
632 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*50);