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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 "types/simple.h"
49 #include "kernelutil_sparc64_hpc_ace_double.h"
52 * Gromacs nonbonded kernel: nb_kernel_ElecGB_VdwNone_GeomP1P1_VF_sparc64_hpc_ace_double
53 * Electrostatics interaction: GeneralizedBorn
54 * VdW interaction: None
55 * Geometry: Particle-Particle
56 * Calculate force/pot: PotentialAndForce
59 nb_kernel_ElecGB_VdwNone_GeomP1P1_VF_sparc64_hpc_ace_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 double precision SIMD, 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 _fjsp_v2r8 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
82 _fjsp_v2r8 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
83 int vdwjidx0A,vdwjidx0B;
84 _fjsp_v2r8 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
85 _fjsp_v2r8 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
86 _fjsp_v2r8 velec,felec,velecsum,facel,crf,krf,krf2;
88 _fjsp_v2r8 vgb,fgb,vgbsum,dvdasum,gbscale,gbtabscale,isaprod,gbqqfactor,gbinvepsdiff,dvdaj,gbeps,twogbeps,dvdatmp;
89 _fjsp_v2r8 minushalf = gmx_fjsp_set1_v2r8(-0.5);
90 real *invsqrta,*dvda,*gbtab;
91 _fjsp_v2r8 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
94 _fjsp_v2r8 dummy_mask,cutoff_mask;
95 _fjsp_v2r8 one = gmx_fjsp_set1_v2r8(1.0);
96 _fjsp_v2r8 two = gmx_fjsp_set1_v2r8(2.0);
97 union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
104 jindex = nlist->jindex;
106 shiftidx = nlist->shift;
108 shiftvec = fr->shift_vec[0];
109 fshift = fr->fshift[0];
110 facel = gmx_fjsp_set1_v2r8(fr->epsfac);
111 charge = mdatoms->chargeA;
113 invsqrta = fr->invsqrta;
115 gbtabscale = gmx_fjsp_set1_v2r8(fr->gbtab.scale);
116 gbtab = fr->gbtab.data;
117 gbinvepsdiff = gmx_fjsp_set1_v2r8((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
119 /* Avoid stupid compiler warnings */
127 /* Start outer loop over neighborlists */
128 for(iidx=0; iidx<nri; iidx++)
130 /* Load shift vector for this list */
131 i_shift_offset = DIM*shiftidx[iidx];
133 /* Load limits for loop over neighbors */
134 j_index_start = jindex[iidx];
135 j_index_end = jindex[iidx+1];
137 /* Get outer coordinate index */
139 i_coord_offset = DIM*inr;
141 /* Load i particle coords and add shift vector */
142 gmx_fjsp_load_shift_and_1rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
144 fix0 = _fjsp_setzero_v2r8();
145 fiy0 = _fjsp_setzero_v2r8();
146 fiz0 = _fjsp_setzero_v2r8();
148 /* Load parameters for i particles */
149 iq0 = _fjsp_mul_v2r8(facel,gmx_fjsp_load1_v2r8(charge+inr+0));
150 isai0 = gmx_fjsp_load1_v2r8(invsqrta+inr+0);
152 /* Reset potential sums */
153 velecsum = _fjsp_setzero_v2r8();
154 vgbsum = _fjsp_setzero_v2r8();
155 dvdasum = _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 /* Load parameters for j particles */
182 jq0 = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
183 isaj0 = gmx_fjsp_load_2real_swizzle_v2r8(invsqrta+jnrA+0,invsqrta+jnrB+0);
185 /**************************
186 * CALCULATE INTERACTIONS *
187 **************************/
189 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
191 /* Compute parameters for interactions between i and j atoms */
192 qq00 = _fjsp_mul_v2r8(iq0,jq0);
194 /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
195 isaprod = _fjsp_mul_v2r8(isai0,isaj0);
196 gbqqfactor = _fjsp_neg_v2r8(_fjsp_mul_v2r8(qq00,_fjsp_mul_v2r8(isaprod,gbinvepsdiff)));
197 gbscale = _fjsp_mul_v2r8(isaprod,gbtabscale);
199 /* Calculate generalized born table index - this is a separate table from the normal one,
200 * but we use the same procedure by multiplying r with scale and truncating to integer.
202 rt = _fjsp_mul_v2r8(r00,gbscale);
203 itab_tmp = _fjsp_dtox_v2r8(rt);
204 gbeps = _fjsp_sub_v2r8(rt,_fjsp_xtod_v2r8(itab_tmp));
205 _fjsp_store_v2r8(&gbconv.simd,itab_tmp);
207 Y = _fjsp_load_v2r8( gbtab + 4*gbconv.i[0] );
208 F = _fjsp_load_v2r8( gbtab + 4*gbconv.i[1] );
209 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
210 G = _fjsp_load_v2r8( gbtab + 4*gbconv.i[0] +2);
211 H = _fjsp_load_v2r8( gbtab + 4*gbconv.i[1] +2);
212 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
213 Fp = _fjsp_madd_v2r8(gbeps,_fjsp_madd_v2r8(gbeps,H,G),F);
214 VV = _fjsp_madd_v2r8(gbeps,Fp,Y);
215 vgb = _fjsp_mul_v2r8(gbqqfactor,VV);
217 twogbeps = _fjsp_add_v2r8(gbeps,gbeps);
218 FF = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twogbeps,H,G),gbeps,Fp);
219 fgb = _fjsp_mul_v2r8(gbqqfactor,_fjsp_mul_v2r8(FF,gbscale));
220 dvdatmp = _fjsp_mul_v2r8(minushalf,_fjsp_madd_v2r8(fgb,r00,vgb));
221 dvdasum = _fjsp_add_v2r8(dvdasum,dvdatmp);
222 gmx_fjsp_increment_2real_swizzle_v2r8(dvda+jnrA,dvda+jnrB,_fjsp_mul_v2r8(dvdatmp,_fjsp_mul_v2r8(isaj0,isaj0)));
223 velec = _fjsp_mul_v2r8(qq00,rinv00);
224 felec = _fjsp_mul_v2r8(_fjsp_msub_v2r8(velec,rinv00,fgb),rinv00);
226 /* Update potential sum for this i atom from the interaction with this j atom. */
227 velecsum = _fjsp_add_v2r8(velecsum,velec);
228 vgbsum = _fjsp_add_v2r8(vgbsum,vgb);
232 /* Update vectorial force */
233 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
234 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
235 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
237 gmx_fjsp_decrement_fma_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fscal,dx00,dy00,dz00);
239 /* Inner loop uses 61 flops */
246 j_coord_offsetA = DIM*jnrA;
248 /* load j atom coordinates */
249 gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
252 /* Calculate displacement vector */
253 dx00 = _fjsp_sub_v2r8(ix0,jx0);
254 dy00 = _fjsp_sub_v2r8(iy0,jy0);
255 dz00 = _fjsp_sub_v2r8(iz0,jz0);
257 /* Calculate squared distance and things based on it */
258 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
260 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
262 /* Load parameters for j particles */
263 jq0 = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
264 isaj0 = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),invsqrta+jnrA+0);
266 /**************************
267 * CALCULATE INTERACTIONS *
268 **************************/
270 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
272 /* Compute parameters for interactions between i and j atoms */
273 qq00 = _fjsp_mul_v2r8(iq0,jq0);
275 /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
276 isaprod = _fjsp_mul_v2r8(isai0,isaj0);
277 gbqqfactor = _fjsp_neg_v2r8(_fjsp_mul_v2r8(qq00,_fjsp_mul_v2r8(isaprod,gbinvepsdiff)));
278 gbscale = _fjsp_mul_v2r8(isaprod,gbtabscale);
280 /* Calculate generalized born table index - this is a separate table from the normal one,
281 * but we use the same procedure by multiplying r with scale and truncating to integer.
283 rt = _fjsp_mul_v2r8(r00,gbscale);
284 itab_tmp = _fjsp_dtox_v2r8(rt);
285 gbeps = _fjsp_sub_v2r8(rt,_fjsp_xtod_v2r8(itab_tmp));
286 _fjsp_store_v2r8(&gbconv.simd,itab_tmp);
288 Y = _fjsp_load_v2r8( gbtab + 4*gbconv.i[0] );
289 F = _fjsp_setzero_v2r8();
290 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
291 G = _fjsp_load_v2r8( gbtab + 4*gbconv.i[0] +2);
292 H = _fjsp_setzero_v2r8();
293 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
294 Fp = _fjsp_madd_v2r8(gbeps,_fjsp_madd_v2r8(gbeps,H,G),F);
295 VV = _fjsp_madd_v2r8(gbeps,Fp,Y);
296 vgb = _fjsp_mul_v2r8(gbqqfactor,VV);
298 twogbeps = _fjsp_add_v2r8(gbeps,gbeps);
299 FF = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twogbeps,H,G),gbeps,Fp);
300 fgb = _fjsp_mul_v2r8(gbqqfactor,_fjsp_mul_v2r8(FF,gbscale));
301 dvdatmp = _fjsp_mul_v2r8(minushalf,_fjsp_madd_v2r8(fgb,r00,vgb));
302 dvdasum = _fjsp_add_v2r8(dvdasum,dvdatmp);
303 gmx_fjsp_increment_1real_v2r8(dvda+jnrA,_fjsp_mul_v2r8(dvdatmp,_fjsp_mul_v2r8(isaj0,isaj0)));
304 velec = _fjsp_mul_v2r8(qq00,rinv00);
305 felec = _fjsp_mul_v2r8(_fjsp_msub_v2r8(velec,rinv00,fgb),rinv00);
307 /* Update potential sum for this i atom from the interaction with this j atom. */
308 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
309 velecsum = _fjsp_add_v2r8(velecsum,velec);
310 vgb = _fjsp_unpacklo_v2r8(vgb,_fjsp_setzero_v2r8());
311 vgbsum = _fjsp_add_v2r8(vgbsum,vgb);
315 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
317 /* Update vectorial force */
318 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
319 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
320 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
322 gmx_fjsp_decrement_fma_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fscal,dx00,dy00,dz00);
324 /* Inner loop uses 61 flops */
327 /* End of innermost loop */
329 gmx_fjsp_update_iforce_1atom_swizzle_v2r8(fix0,fiy0,fiz0,
330 f+i_coord_offset,fshift+i_shift_offset);
333 /* Update potential energies */
334 gmx_fjsp_update_1pot_v2r8(velecsum,kernel_data->energygrp_elec+ggid);
335 gmx_fjsp_update_1pot_v2r8(vgbsum,kernel_data->energygrp_polarization+ggid);
336 dvdasum = _fjsp_mul_v2r8(dvdasum, _fjsp_mul_v2r8(isai0,isai0));
337 gmx_fjsp_update_1pot_v2r8(dvdasum,dvda+inr);
339 /* Increment number of inner iterations */
340 inneriter += j_index_end - j_index_start;
342 /* Outer loop uses 9 flops */
345 /* Increment number of outer iterations */
348 /* Update outer/inner flops */
350 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VF,outeriter*9 + inneriter*61);
353 * Gromacs nonbonded kernel: nb_kernel_ElecGB_VdwNone_GeomP1P1_F_sparc64_hpc_ace_double
354 * Electrostatics interaction: GeneralizedBorn
355 * VdW interaction: None
356 * Geometry: Particle-Particle
357 * Calculate force/pot: Force
360 nb_kernel_ElecGB_VdwNone_GeomP1P1_F_sparc64_hpc_ace_double
361 (t_nblist * gmx_restrict nlist,
362 rvec * gmx_restrict xx,
363 rvec * gmx_restrict ff,
364 t_forcerec * gmx_restrict fr,
365 t_mdatoms * gmx_restrict mdatoms,
366 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
367 t_nrnb * gmx_restrict nrnb)
369 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
370 * just 0 for non-waters.
371 * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
372 * jnr indices corresponding to data put in the four positions in the SIMD register.
374 int i_shift_offset,i_coord_offset,outeriter,inneriter;
375 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
377 int j_coord_offsetA,j_coord_offsetB;
378 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
380 real *shiftvec,*fshift,*x,*f;
381 _fjsp_v2r8 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
383 _fjsp_v2r8 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
384 int vdwjidx0A,vdwjidx0B;
385 _fjsp_v2r8 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
386 _fjsp_v2r8 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
387 _fjsp_v2r8 velec,felec,velecsum,facel,crf,krf,krf2;
389 _fjsp_v2r8 vgb,fgb,vgbsum,dvdasum,gbscale,gbtabscale,isaprod,gbqqfactor,gbinvepsdiff,dvdaj,gbeps,twogbeps,dvdatmp;
390 _fjsp_v2r8 minushalf = gmx_fjsp_set1_v2r8(-0.5);
391 real *invsqrta,*dvda,*gbtab;
392 _fjsp_v2r8 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
395 _fjsp_v2r8 dummy_mask,cutoff_mask;
396 _fjsp_v2r8 one = gmx_fjsp_set1_v2r8(1.0);
397 _fjsp_v2r8 two = gmx_fjsp_set1_v2r8(2.0);
398 union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
405 jindex = nlist->jindex;
407 shiftidx = nlist->shift;
409 shiftvec = fr->shift_vec[0];
410 fshift = fr->fshift[0];
411 facel = gmx_fjsp_set1_v2r8(fr->epsfac);
412 charge = mdatoms->chargeA;
414 invsqrta = fr->invsqrta;
416 gbtabscale = gmx_fjsp_set1_v2r8(fr->gbtab.scale);
417 gbtab = fr->gbtab.data;
418 gbinvepsdiff = gmx_fjsp_set1_v2r8((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
420 /* Avoid stupid compiler warnings */
428 /* Start outer loop over neighborlists */
429 for(iidx=0; iidx<nri; iidx++)
431 /* Load shift vector for this list */
432 i_shift_offset = DIM*shiftidx[iidx];
434 /* Load limits for loop over neighbors */
435 j_index_start = jindex[iidx];
436 j_index_end = jindex[iidx+1];
438 /* Get outer coordinate index */
440 i_coord_offset = DIM*inr;
442 /* Load i particle coords and add shift vector */
443 gmx_fjsp_load_shift_and_1rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
445 fix0 = _fjsp_setzero_v2r8();
446 fiy0 = _fjsp_setzero_v2r8();
447 fiz0 = _fjsp_setzero_v2r8();
449 /* Load parameters for i particles */
450 iq0 = _fjsp_mul_v2r8(facel,gmx_fjsp_load1_v2r8(charge+inr+0));
451 isai0 = gmx_fjsp_load1_v2r8(invsqrta+inr+0);
453 dvdasum = _fjsp_setzero_v2r8();
455 /* Start inner kernel loop */
456 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
459 /* Get j neighbor index, and coordinate index */
462 j_coord_offsetA = DIM*jnrA;
463 j_coord_offsetB = DIM*jnrB;
465 /* load j atom coordinates */
466 gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
469 /* Calculate displacement vector */
470 dx00 = _fjsp_sub_v2r8(ix0,jx0);
471 dy00 = _fjsp_sub_v2r8(iy0,jy0);
472 dz00 = _fjsp_sub_v2r8(iz0,jz0);
474 /* Calculate squared distance and things based on it */
475 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
477 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
479 /* Load parameters for j particles */
480 jq0 = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
481 isaj0 = gmx_fjsp_load_2real_swizzle_v2r8(invsqrta+jnrA+0,invsqrta+jnrB+0);
483 /**************************
484 * CALCULATE INTERACTIONS *
485 **************************/
487 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
489 /* Compute parameters for interactions between i and j atoms */
490 qq00 = _fjsp_mul_v2r8(iq0,jq0);
492 /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
493 isaprod = _fjsp_mul_v2r8(isai0,isaj0);
494 gbqqfactor = _fjsp_neg_v2r8(_fjsp_mul_v2r8(qq00,_fjsp_mul_v2r8(isaprod,gbinvepsdiff)));
495 gbscale = _fjsp_mul_v2r8(isaprod,gbtabscale);
497 /* Calculate generalized born table index - this is a separate table from the normal one,
498 * but we use the same procedure by multiplying r with scale and truncating to integer.
500 rt = _fjsp_mul_v2r8(r00,gbscale);
501 itab_tmp = _fjsp_dtox_v2r8(rt);
502 gbeps = _fjsp_sub_v2r8(rt,_fjsp_xtod_v2r8(itab_tmp));
503 _fjsp_store_v2r8(&gbconv.simd,itab_tmp);
505 Y = _fjsp_load_v2r8( gbtab + 4*gbconv.i[0] );
506 F = _fjsp_load_v2r8( gbtab + 4*gbconv.i[1] );
507 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
508 G = _fjsp_load_v2r8( gbtab + 4*gbconv.i[0] +2);
509 H = _fjsp_load_v2r8( gbtab + 4*gbconv.i[1] +2);
510 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
511 Fp = _fjsp_madd_v2r8(gbeps,_fjsp_madd_v2r8(gbeps,H,G),F);
512 VV = _fjsp_madd_v2r8(gbeps,Fp,Y);
513 vgb = _fjsp_mul_v2r8(gbqqfactor,VV);
515 twogbeps = _fjsp_add_v2r8(gbeps,gbeps);
516 FF = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twogbeps,H,G),gbeps,Fp);
517 fgb = _fjsp_mul_v2r8(gbqqfactor,_fjsp_mul_v2r8(FF,gbscale));
518 dvdatmp = _fjsp_mul_v2r8(minushalf,_fjsp_madd_v2r8(fgb,r00,vgb));
519 dvdasum = _fjsp_add_v2r8(dvdasum,dvdatmp);
520 gmx_fjsp_increment_2real_swizzle_v2r8(dvda+jnrA,dvda+jnrB,_fjsp_mul_v2r8(dvdatmp,_fjsp_mul_v2r8(isaj0,isaj0)));
521 velec = _fjsp_mul_v2r8(qq00,rinv00);
522 felec = _fjsp_mul_v2r8(_fjsp_msub_v2r8(velec,rinv00,fgb),rinv00);
526 /* Update vectorial force */
527 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
528 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
529 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
531 gmx_fjsp_decrement_fma_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fscal,dx00,dy00,dz00);
533 /* Inner loop uses 59 flops */
540 j_coord_offsetA = DIM*jnrA;
542 /* load j atom coordinates */
543 gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
546 /* Calculate displacement vector */
547 dx00 = _fjsp_sub_v2r8(ix0,jx0);
548 dy00 = _fjsp_sub_v2r8(iy0,jy0);
549 dz00 = _fjsp_sub_v2r8(iz0,jz0);
551 /* Calculate squared distance and things based on it */
552 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
554 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
556 /* Load parameters for j particles */
557 jq0 = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
558 isaj0 = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),invsqrta+jnrA+0);
560 /**************************
561 * CALCULATE INTERACTIONS *
562 **************************/
564 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
566 /* Compute parameters for interactions between i and j atoms */
567 qq00 = _fjsp_mul_v2r8(iq0,jq0);
569 /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
570 isaprod = _fjsp_mul_v2r8(isai0,isaj0);
571 gbqqfactor = _fjsp_neg_v2r8(_fjsp_mul_v2r8(qq00,_fjsp_mul_v2r8(isaprod,gbinvepsdiff)));
572 gbscale = _fjsp_mul_v2r8(isaprod,gbtabscale);
574 /* Calculate generalized born table index - this is a separate table from the normal one,
575 * but we use the same procedure by multiplying r with scale and truncating to integer.
577 rt = _fjsp_mul_v2r8(r00,gbscale);
578 itab_tmp = _fjsp_dtox_v2r8(rt);
579 gbeps = _fjsp_sub_v2r8(rt,_fjsp_xtod_v2r8(itab_tmp));
580 _fjsp_store_v2r8(&gbconv.simd,itab_tmp);
582 Y = _fjsp_load_v2r8( gbtab + 4*gbconv.i[0] );
583 F = _fjsp_setzero_v2r8();
584 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
585 G = _fjsp_load_v2r8( gbtab + 4*gbconv.i[0] +2);
586 H = _fjsp_setzero_v2r8();
587 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
588 Fp = _fjsp_madd_v2r8(gbeps,_fjsp_madd_v2r8(gbeps,H,G),F);
589 VV = _fjsp_madd_v2r8(gbeps,Fp,Y);
590 vgb = _fjsp_mul_v2r8(gbqqfactor,VV);
592 twogbeps = _fjsp_add_v2r8(gbeps,gbeps);
593 FF = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twogbeps,H,G),gbeps,Fp);
594 fgb = _fjsp_mul_v2r8(gbqqfactor,_fjsp_mul_v2r8(FF,gbscale));
595 dvdatmp = _fjsp_mul_v2r8(minushalf,_fjsp_madd_v2r8(fgb,r00,vgb));
596 dvdasum = _fjsp_add_v2r8(dvdasum,dvdatmp);
597 gmx_fjsp_increment_1real_v2r8(dvda+jnrA,_fjsp_mul_v2r8(dvdatmp,_fjsp_mul_v2r8(isaj0,isaj0)));
598 velec = _fjsp_mul_v2r8(qq00,rinv00);
599 felec = _fjsp_mul_v2r8(_fjsp_msub_v2r8(velec,rinv00,fgb),rinv00);
603 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
605 /* Update vectorial force */
606 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
607 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
608 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
610 gmx_fjsp_decrement_fma_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fscal,dx00,dy00,dz00);
612 /* Inner loop uses 59 flops */
615 /* End of innermost loop */
617 gmx_fjsp_update_iforce_1atom_swizzle_v2r8(fix0,fiy0,fiz0,
618 f+i_coord_offset,fshift+i_shift_offset);
620 dvdasum = _fjsp_mul_v2r8(dvdasum, _fjsp_mul_v2r8(isai0,isai0));
621 gmx_fjsp_update_1pot_v2r8(dvdasum,dvda+inr);
623 /* Increment number of inner iterations */
624 inneriter += j_index_end - j_index_start;
626 /* Outer loop uses 7 flops */
629 /* Increment number of outer iterations */
632 /* Update outer/inner flops */
634 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_F,outeriter*7 + inneriter*59);