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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_ElecGB_VdwLJ_GeomP1P1_VF_sparc64_hpc_ace_double
51 * Electrostatics interaction: GeneralizedBorn
52 * VdW interaction: LennardJones
53 * Geometry: Particle-Particle
54 * Calculate force/pot: PotentialAndForce
57 nb_kernel_ElecGB_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;
86 _fjsp_v2r8 vgb,fgb,vgbsum,dvdasum,gbscale,gbtabscale,isaprod,gbqqfactor,gbinvepsdiff,dvdaj,gbeps,twogbeps,dvdatmp;
87 _fjsp_v2r8 minushalf = gmx_fjsp_set1_v2r8(-0.5);
88 real *invsqrta,*dvda,*gbtab;
90 _fjsp_v2r8 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
93 _fjsp_v2r8 one_sixth = gmx_fjsp_set1_v2r8(1.0/6.0);
94 _fjsp_v2r8 one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
95 _fjsp_v2r8 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
98 _fjsp_v2r8 dummy_mask,cutoff_mask;
99 _fjsp_v2r8 one = gmx_fjsp_set1_v2r8(1.0);
100 _fjsp_v2r8 two = gmx_fjsp_set1_v2r8(2.0);
101 union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
108 jindex = nlist->jindex;
110 shiftidx = nlist->shift;
112 shiftvec = fr->shift_vec[0];
113 fshift = fr->fshift[0];
114 facel = gmx_fjsp_set1_v2r8(fr->epsfac);
115 charge = mdatoms->chargeA;
116 nvdwtype = fr->ntype;
118 vdwtype = mdatoms->typeA;
120 invsqrta = fr->invsqrta;
122 gbtabscale = gmx_fjsp_set1_v2r8(fr->gbtab.scale);
123 gbtab = fr->gbtab.data;
124 gbinvepsdiff = gmx_fjsp_set1_v2r8((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
126 /* Avoid stupid compiler warnings */
134 /* Start outer loop over neighborlists */
135 for(iidx=0; iidx<nri; iidx++)
137 /* Load shift vector for this list */
138 i_shift_offset = DIM*shiftidx[iidx];
140 /* Load limits for loop over neighbors */
141 j_index_start = jindex[iidx];
142 j_index_end = jindex[iidx+1];
144 /* Get outer coordinate index */
146 i_coord_offset = DIM*inr;
148 /* Load i particle coords and add shift vector */
149 gmx_fjsp_load_shift_and_1rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
151 fix0 = _fjsp_setzero_v2r8();
152 fiy0 = _fjsp_setzero_v2r8();
153 fiz0 = _fjsp_setzero_v2r8();
155 /* Load parameters for i particles */
156 iq0 = _fjsp_mul_v2r8(facel,gmx_fjsp_load1_v2r8(charge+inr+0));
157 isai0 = gmx_fjsp_load1_v2r8(invsqrta+inr+0);
158 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
160 /* Reset potential sums */
161 velecsum = _fjsp_setzero_v2r8();
162 vgbsum = _fjsp_setzero_v2r8();
163 vvdwsum = _fjsp_setzero_v2r8();
164 dvdasum = _fjsp_setzero_v2r8();
166 /* Start inner kernel loop */
167 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
170 /* Get j neighbor index, and coordinate index */
173 j_coord_offsetA = DIM*jnrA;
174 j_coord_offsetB = DIM*jnrB;
176 /* load j atom coordinates */
177 gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
180 /* Calculate displacement vector */
181 dx00 = _fjsp_sub_v2r8(ix0,jx0);
182 dy00 = _fjsp_sub_v2r8(iy0,jy0);
183 dz00 = _fjsp_sub_v2r8(iz0,jz0);
185 /* Calculate squared distance and things based on it */
186 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
188 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
190 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
192 /* Load parameters for j particles */
193 jq0 = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
194 isaj0 = gmx_fjsp_load_2real_swizzle_v2r8(invsqrta+jnrA+0,invsqrta+jnrB+0);
195 vdwjidx0A = 2*vdwtype[jnrA+0];
196 vdwjidx0B = 2*vdwtype[jnrB+0];
198 /**************************
199 * CALCULATE INTERACTIONS *
200 **************************/
202 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
204 /* Compute parameters for interactions between i and j atoms */
205 qq00 = _fjsp_mul_v2r8(iq0,jq0);
206 gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
207 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
209 /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
210 isaprod = _fjsp_mul_v2r8(isai0,isaj0);
211 gbqqfactor = _fjsp_neg_v2r8(_fjsp_mul_v2r8(qq00,_fjsp_mul_v2r8(isaprod,gbinvepsdiff)));
212 gbscale = _fjsp_mul_v2r8(isaprod,gbtabscale);
214 /* Calculate generalized born table index - this is a separate table from the normal one,
215 * but we use the same procedure by multiplying r with scale and truncating to integer.
217 rt = _fjsp_mul_v2r8(r00,gbscale);
218 itab_tmp = _fjsp_dtox_v2r8(rt);
219 gbeps = _fjsp_sub_v2r8(rt,_fjsp_xtod_v2r8(itab_tmp));
220 _fjsp_store_v2r8(&gbconv.simd,itab_tmp);
222 Y = _fjsp_load_v2r8( gbtab + 4*gbconv.i[0] );
223 F = _fjsp_load_v2r8( gbtab + 4*gbconv.i[1] );
224 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
225 G = _fjsp_load_v2r8( gbtab + 4*gbconv.i[0] +2);
226 H = _fjsp_load_v2r8( gbtab + 4*gbconv.i[1] +2);
227 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
228 Fp = _fjsp_madd_v2r8(gbeps,_fjsp_madd_v2r8(gbeps,H,G),F);
229 VV = _fjsp_madd_v2r8(gbeps,Fp,Y);
230 vgb = _fjsp_mul_v2r8(gbqqfactor,VV);
232 twogbeps = _fjsp_add_v2r8(gbeps,gbeps);
233 FF = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twogbeps,H,G),gbeps,Fp);
234 fgb = _fjsp_mul_v2r8(gbqqfactor,_fjsp_mul_v2r8(FF,gbscale));
235 dvdatmp = _fjsp_mul_v2r8(minushalf,_fjsp_madd_v2r8(fgb,r00,vgb));
236 dvdasum = _fjsp_add_v2r8(dvdasum,dvdatmp);
237 gmx_fjsp_increment_2real_swizzle_v2r8(dvda+jnrA,dvda+jnrB,_fjsp_mul_v2r8(dvdatmp,_fjsp_mul_v2r8(isaj0,isaj0)));
238 velec = _fjsp_mul_v2r8(qq00,rinv00);
239 felec = _fjsp_mul_v2r8(_fjsp_msub_v2r8(velec,rinv00,fgb),rinv00);
241 /* LENNARD-JONES DISPERSION/REPULSION */
243 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
244 vvdw6 = _fjsp_mul_v2r8(c6_00,rinvsix);
245 vvdw12 = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
246 vvdw = _fjsp_msub_v2r8( vvdw12,one_twelfth, _fjsp_mul_v2r8(vvdw6,one_sixth) );
247 fvdw = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
249 /* Update potential sum for this i atom from the interaction with this j atom. */
250 velecsum = _fjsp_add_v2r8(velecsum,velec);
251 vgbsum = _fjsp_add_v2r8(vgbsum,vgb);
252 vvdwsum = _fjsp_add_v2r8(vvdwsum,vvdw);
254 fscal = _fjsp_add_v2r8(felec,fvdw);
256 /* Update vectorial force */
257 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
258 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
259 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
261 gmx_fjsp_decrement_fma_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fscal,dx00,dy00,dz00);
263 /* Inner loop uses 74 flops */
270 j_coord_offsetA = DIM*jnrA;
272 /* load j atom coordinates */
273 gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
276 /* Calculate displacement vector */
277 dx00 = _fjsp_sub_v2r8(ix0,jx0);
278 dy00 = _fjsp_sub_v2r8(iy0,jy0);
279 dz00 = _fjsp_sub_v2r8(iz0,jz0);
281 /* Calculate squared distance and things based on it */
282 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
284 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
286 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
288 /* Load parameters for j particles */
289 jq0 = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
290 isaj0 = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),invsqrta+jnrA+0);
291 vdwjidx0A = 2*vdwtype[jnrA+0];
293 /**************************
294 * CALCULATE INTERACTIONS *
295 **************************/
297 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
299 /* Compute parameters for interactions between i and j atoms */
300 qq00 = _fjsp_mul_v2r8(iq0,jq0);
301 gmx_fjsp_load_1pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
303 /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
304 isaprod = _fjsp_mul_v2r8(isai0,isaj0);
305 gbqqfactor = _fjsp_neg_v2r8(_fjsp_mul_v2r8(qq00,_fjsp_mul_v2r8(isaprod,gbinvepsdiff)));
306 gbscale = _fjsp_mul_v2r8(isaprod,gbtabscale);
308 /* Calculate generalized born table index - this is a separate table from the normal one,
309 * but we use the same procedure by multiplying r with scale and truncating to integer.
311 rt = _fjsp_mul_v2r8(r00,gbscale);
312 itab_tmp = _fjsp_dtox_v2r8(rt);
313 gbeps = _fjsp_sub_v2r8(rt,_fjsp_xtod_v2r8(itab_tmp));
314 _fjsp_store_v2r8(&gbconv.simd,itab_tmp);
316 Y = _fjsp_load_v2r8( gbtab + 4*gbconv.i[0] );
317 F = _fjsp_setzero_v2r8();
318 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
319 G = _fjsp_load_v2r8( gbtab + 4*gbconv.i[0] +2);
320 H = _fjsp_setzero_v2r8();
321 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
322 Fp = _fjsp_madd_v2r8(gbeps,_fjsp_madd_v2r8(gbeps,H,G),F);
323 VV = _fjsp_madd_v2r8(gbeps,Fp,Y);
324 vgb = _fjsp_mul_v2r8(gbqqfactor,VV);
326 twogbeps = _fjsp_add_v2r8(gbeps,gbeps);
327 FF = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twogbeps,H,G),gbeps,Fp);
328 fgb = _fjsp_mul_v2r8(gbqqfactor,_fjsp_mul_v2r8(FF,gbscale));
329 dvdatmp = _fjsp_mul_v2r8(minushalf,_fjsp_madd_v2r8(fgb,r00,vgb));
330 dvdasum = _fjsp_add_v2r8(dvdasum,dvdatmp);
331 gmx_fjsp_increment_1real_v2r8(dvda+jnrA,_fjsp_mul_v2r8(dvdatmp,_fjsp_mul_v2r8(isaj0,isaj0)));
332 velec = _fjsp_mul_v2r8(qq00,rinv00);
333 felec = _fjsp_mul_v2r8(_fjsp_msub_v2r8(velec,rinv00,fgb),rinv00);
335 /* LENNARD-JONES DISPERSION/REPULSION */
337 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
338 vvdw6 = _fjsp_mul_v2r8(c6_00,rinvsix);
339 vvdw12 = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
340 vvdw = _fjsp_msub_v2r8( vvdw12,one_twelfth, _fjsp_mul_v2r8(vvdw6,one_sixth) );
341 fvdw = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
343 /* Update potential sum for this i atom from the interaction with this j atom. */
344 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
345 velecsum = _fjsp_add_v2r8(velecsum,velec);
346 vgb = _fjsp_unpacklo_v2r8(vgb,_fjsp_setzero_v2r8());
347 vgbsum = _fjsp_add_v2r8(vgbsum,vgb);
348 vvdw = _fjsp_unpacklo_v2r8(vvdw,_fjsp_setzero_v2r8());
349 vvdwsum = _fjsp_add_v2r8(vvdwsum,vvdw);
351 fscal = _fjsp_add_v2r8(felec,fvdw);
353 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
355 /* Update vectorial force */
356 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
357 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
358 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
360 gmx_fjsp_decrement_fma_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fscal,dx00,dy00,dz00);
362 /* Inner loop uses 74 flops */
365 /* End of innermost loop */
367 gmx_fjsp_update_iforce_1atom_swizzle_v2r8(fix0,fiy0,fiz0,
368 f+i_coord_offset,fshift+i_shift_offset);
371 /* Update potential energies */
372 gmx_fjsp_update_1pot_v2r8(velecsum,kernel_data->energygrp_elec+ggid);
373 gmx_fjsp_update_1pot_v2r8(vgbsum,kernel_data->energygrp_polarization+ggid);
374 gmx_fjsp_update_1pot_v2r8(vvdwsum,kernel_data->energygrp_vdw+ggid);
375 dvdasum = _fjsp_mul_v2r8(dvdasum, _fjsp_mul_v2r8(isai0,isai0));
376 gmx_fjsp_update_1pot_v2r8(dvdasum,dvda+inr);
378 /* Increment number of inner iterations */
379 inneriter += j_index_end - j_index_start;
381 /* Outer loop uses 10 flops */
384 /* Increment number of outer iterations */
387 /* Update outer/inner flops */
389 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*10 + inneriter*74);
392 * Gromacs nonbonded kernel: nb_kernel_ElecGB_VdwLJ_GeomP1P1_F_sparc64_hpc_ace_double
393 * Electrostatics interaction: GeneralizedBorn
394 * VdW interaction: LennardJones
395 * Geometry: Particle-Particle
396 * Calculate force/pot: Force
399 nb_kernel_ElecGB_VdwLJ_GeomP1P1_F_sparc64_hpc_ace_double
400 (t_nblist * gmx_restrict nlist,
401 rvec * gmx_restrict xx,
402 rvec * gmx_restrict ff,
403 t_forcerec * gmx_restrict fr,
404 t_mdatoms * gmx_restrict mdatoms,
405 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
406 t_nrnb * gmx_restrict nrnb)
408 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
409 * just 0 for non-waters.
410 * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
411 * jnr indices corresponding to data put in the four positions in the SIMD register.
413 int i_shift_offset,i_coord_offset,outeriter,inneriter;
414 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
416 int j_coord_offsetA,j_coord_offsetB;
417 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
419 real *shiftvec,*fshift,*x,*f;
420 _fjsp_v2r8 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
422 _fjsp_v2r8 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
423 int vdwjidx0A,vdwjidx0B;
424 _fjsp_v2r8 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
425 _fjsp_v2r8 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
426 _fjsp_v2r8 velec,felec,velecsum,facel,crf,krf,krf2;
428 _fjsp_v2r8 vgb,fgb,vgbsum,dvdasum,gbscale,gbtabscale,isaprod,gbqqfactor,gbinvepsdiff,dvdaj,gbeps,twogbeps,dvdatmp;
429 _fjsp_v2r8 minushalf = gmx_fjsp_set1_v2r8(-0.5);
430 real *invsqrta,*dvda,*gbtab;
432 _fjsp_v2r8 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
435 _fjsp_v2r8 one_sixth = gmx_fjsp_set1_v2r8(1.0/6.0);
436 _fjsp_v2r8 one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
437 _fjsp_v2r8 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
440 _fjsp_v2r8 dummy_mask,cutoff_mask;
441 _fjsp_v2r8 one = gmx_fjsp_set1_v2r8(1.0);
442 _fjsp_v2r8 two = gmx_fjsp_set1_v2r8(2.0);
443 union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
450 jindex = nlist->jindex;
452 shiftidx = nlist->shift;
454 shiftvec = fr->shift_vec[0];
455 fshift = fr->fshift[0];
456 facel = gmx_fjsp_set1_v2r8(fr->epsfac);
457 charge = mdatoms->chargeA;
458 nvdwtype = fr->ntype;
460 vdwtype = mdatoms->typeA;
462 invsqrta = fr->invsqrta;
464 gbtabscale = gmx_fjsp_set1_v2r8(fr->gbtab.scale);
465 gbtab = fr->gbtab.data;
466 gbinvepsdiff = gmx_fjsp_set1_v2r8((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
468 /* Avoid stupid compiler warnings */
476 /* Start outer loop over neighborlists */
477 for(iidx=0; iidx<nri; iidx++)
479 /* Load shift vector for this list */
480 i_shift_offset = DIM*shiftidx[iidx];
482 /* Load limits for loop over neighbors */
483 j_index_start = jindex[iidx];
484 j_index_end = jindex[iidx+1];
486 /* Get outer coordinate index */
488 i_coord_offset = DIM*inr;
490 /* Load i particle coords and add shift vector */
491 gmx_fjsp_load_shift_and_1rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
493 fix0 = _fjsp_setzero_v2r8();
494 fiy0 = _fjsp_setzero_v2r8();
495 fiz0 = _fjsp_setzero_v2r8();
497 /* Load parameters for i particles */
498 iq0 = _fjsp_mul_v2r8(facel,gmx_fjsp_load1_v2r8(charge+inr+0));
499 isai0 = gmx_fjsp_load1_v2r8(invsqrta+inr+0);
500 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
502 dvdasum = _fjsp_setzero_v2r8();
504 /* Start inner kernel loop */
505 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
508 /* Get j neighbor index, and coordinate index */
511 j_coord_offsetA = DIM*jnrA;
512 j_coord_offsetB = DIM*jnrB;
514 /* load j atom coordinates */
515 gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
518 /* Calculate displacement vector */
519 dx00 = _fjsp_sub_v2r8(ix0,jx0);
520 dy00 = _fjsp_sub_v2r8(iy0,jy0);
521 dz00 = _fjsp_sub_v2r8(iz0,jz0);
523 /* Calculate squared distance and things based on it */
524 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
526 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
528 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
530 /* Load parameters for j particles */
531 jq0 = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
532 isaj0 = gmx_fjsp_load_2real_swizzle_v2r8(invsqrta+jnrA+0,invsqrta+jnrB+0);
533 vdwjidx0A = 2*vdwtype[jnrA+0];
534 vdwjidx0B = 2*vdwtype[jnrB+0];
536 /**************************
537 * CALCULATE INTERACTIONS *
538 **************************/
540 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
542 /* Compute parameters for interactions between i and j atoms */
543 qq00 = _fjsp_mul_v2r8(iq0,jq0);
544 gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
545 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
547 /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
548 isaprod = _fjsp_mul_v2r8(isai0,isaj0);
549 gbqqfactor = _fjsp_neg_v2r8(_fjsp_mul_v2r8(qq00,_fjsp_mul_v2r8(isaprod,gbinvepsdiff)));
550 gbscale = _fjsp_mul_v2r8(isaprod,gbtabscale);
552 /* Calculate generalized born table index - this is a separate table from the normal one,
553 * but we use the same procedure by multiplying r with scale and truncating to integer.
555 rt = _fjsp_mul_v2r8(r00,gbscale);
556 itab_tmp = _fjsp_dtox_v2r8(rt);
557 gbeps = _fjsp_sub_v2r8(rt,_fjsp_xtod_v2r8(itab_tmp));
558 _fjsp_store_v2r8(&gbconv.simd,itab_tmp);
560 Y = _fjsp_load_v2r8( gbtab + 4*gbconv.i[0] );
561 F = _fjsp_load_v2r8( gbtab + 4*gbconv.i[1] );
562 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
563 G = _fjsp_load_v2r8( gbtab + 4*gbconv.i[0] +2);
564 H = _fjsp_load_v2r8( gbtab + 4*gbconv.i[1] +2);
565 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
566 Fp = _fjsp_madd_v2r8(gbeps,_fjsp_madd_v2r8(gbeps,H,G),F);
567 VV = _fjsp_madd_v2r8(gbeps,Fp,Y);
568 vgb = _fjsp_mul_v2r8(gbqqfactor,VV);
570 twogbeps = _fjsp_add_v2r8(gbeps,gbeps);
571 FF = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twogbeps,H,G),gbeps,Fp);
572 fgb = _fjsp_mul_v2r8(gbqqfactor,_fjsp_mul_v2r8(FF,gbscale));
573 dvdatmp = _fjsp_mul_v2r8(minushalf,_fjsp_madd_v2r8(fgb,r00,vgb));
574 dvdasum = _fjsp_add_v2r8(dvdasum,dvdatmp);
575 gmx_fjsp_increment_2real_swizzle_v2r8(dvda+jnrA,dvda+jnrB,_fjsp_mul_v2r8(dvdatmp,_fjsp_mul_v2r8(isaj0,isaj0)));
576 velec = _fjsp_mul_v2r8(qq00,rinv00);
577 felec = _fjsp_mul_v2r8(_fjsp_msub_v2r8(velec,rinv00,fgb),rinv00);
579 /* LENNARD-JONES DISPERSION/REPULSION */
581 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
582 fvdw = _fjsp_mul_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,c6_00),_fjsp_mul_v2r8(rinvsix,rinvsq00));
584 fscal = _fjsp_add_v2r8(felec,fvdw);
586 /* Update vectorial force */
587 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
588 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
589 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
591 gmx_fjsp_decrement_fma_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fscal,dx00,dy00,dz00);
593 /* Inner loop uses 67 flops */
600 j_coord_offsetA = DIM*jnrA;
602 /* load j atom coordinates */
603 gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
606 /* Calculate displacement vector */
607 dx00 = _fjsp_sub_v2r8(ix0,jx0);
608 dy00 = _fjsp_sub_v2r8(iy0,jy0);
609 dz00 = _fjsp_sub_v2r8(iz0,jz0);
611 /* Calculate squared distance and things based on it */
612 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
614 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
616 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
618 /* Load parameters for j particles */
619 jq0 = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
620 isaj0 = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),invsqrta+jnrA+0);
621 vdwjidx0A = 2*vdwtype[jnrA+0];
623 /**************************
624 * CALCULATE INTERACTIONS *
625 **************************/
627 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
629 /* Compute parameters for interactions between i and j atoms */
630 qq00 = _fjsp_mul_v2r8(iq0,jq0);
631 gmx_fjsp_load_1pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
633 /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
634 isaprod = _fjsp_mul_v2r8(isai0,isaj0);
635 gbqqfactor = _fjsp_neg_v2r8(_fjsp_mul_v2r8(qq00,_fjsp_mul_v2r8(isaprod,gbinvepsdiff)));
636 gbscale = _fjsp_mul_v2r8(isaprod,gbtabscale);
638 /* Calculate generalized born table index - this is a separate table from the normal one,
639 * but we use the same procedure by multiplying r with scale and truncating to integer.
641 rt = _fjsp_mul_v2r8(r00,gbscale);
642 itab_tmp = _fjsp_dtox_v2r8(rt);
643 gbeps = _fjsp_sub_v2r8(rt,_fjsp_xtod_v2r8(itab_tmp));
644 _fjsp_store_v2r8(&gbconv.simd,itab_tmp);
646 Y = _fjsp_load_v2r8( gbtab + 4*gbconv.i[0] );
647 F = _fjsp_setzero_v2r8();
648 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
649 G = _fjsp_load_v2r8( gbtab + 4*gbconv.i[0] +2);
650 H = _fjsp_setzero_v2r8();
651 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
652 Fp = _fjsp_madd_v2r8(gbeps,_fjsp_madd_v2r8(gbeps,H,G),F);
653 VV = _fjsp_madd_v2r8(gbeps,Fp,Y);
654 vgb = _fjsp_mul_v2r8(gbqqfactor,VV);
656 twogbeps = _fjsp_add_v2r8(gbeps,gbeps);
657 FF = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twogbeps,H,G),gbeps,Fp);
658 fgb = _fjsp_mul_v2r8(gbqqfactor,_fjsp_mul_v2r8(FF,gbscale));
659 dvdatmp = _fjsp_mul_v2r8(minushalf,_fjsp_madd_v2r8(fgb,r00,vgb));
660 dvdasum = _fjsp_add_v2r8(dvdasum,dvdatmp);
661 gmx_fjsp_increment_1real_v2r8(dvda+jnrA,_fjsp_mul_v2r8(dvdatmp,_fjsp_mul_v2r8(isaj0,isaj0)));
662 velec = _fjsp_mul_v2r8(qq00,rinv00);
663 felec = _fjsp_mul_v2r8(_fjsp_msub_v2r8(velec,rinv00,fgb),rinv00);
665 /* LENNARD-JONES DISPERSION/REPULSION */
667 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
668 fvdw = _fjsp_mul_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,c6_00),_fjsp_mul_v2r8(rinvsix,rinvsq00));
670 fscal = _fjsp_add_v2r8(felec,fvdw);
672 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
674 /* Update vectorial force */
675 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
676 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
677 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
679 gmx_fjsp_decrement_fma_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fscal,dx00,dy00,dz00);
681 /* Inner loop uses 67 flops */
684 /* End of innermost loop */
686 gmx_fjsp_update_iforce_1atom_swizzle_v2r8(fix0,fiy0,fiz0,
687 f+i_coord_offset,fshift+i_shift_offset);
689 dvdasum = _fjsp_mul_v2r8(dvdasum, _fjsp_mul_v2r8(isai0,isai0));
690 gmx_fjsp_update_1pot_v2r8(dvdasum,dvda+inr);
692 /* Increment number of inner iterations */
693 inneriter += j_index_end - j_index_start;
695 /* Outer loop uses 7 flops */
698 /* Increment number of outer iterations */
701 /* Update outer/inner flops */
703 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*67);