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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_ElecRF_VdwCSTab_GeomP1P1_VF_sparc64_hpc_ace_double
51 * Electrostatics interaction: ReactionField
52 * VdW interaction: CubicSplineTable
53 * Geometry: Particle-Particle
54 * Calculate force/pot: PotentialAndForce
57 nb_kernel_ElecRF_VdwCSTab_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);
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->ic->epsfac);
112 charge = mdatoms->chargeA;
113 krf = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
114 krf2 = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
115 crf = gmx_fjsp_set1_v2r8(fr->ic->c_rf);
116 nvdwtype = fr->ntype;
118 vdwtype = mdatoms->typeA;
120 vftab = kernel_data->table_vdw->data;
121 vftabscale = gmx_fjsp_set1_v2r8(kernel_data->table_vdw->scale);
123 /* Avoid stupid compiler warnings */
131 /* Start outer loop over neighborlists */
132 for(iidx=0; iidx<nri; iidx++)
134 /* Load shift vector for this list */
135 i_shift_offset = DIM*shiftidx[iidx];
137 /* Load limits for loop over neighbors */
138 j_index_start = jindex[iidx];
139 j_index_end = jindex[iidx+1];
141 /* Get outer coordinate index */
143 i_coord_offset = DIM*inr;
145 /* Load i particle coords and add shift vector */
146 gmx_fjsp_load_shift_and_1rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
148 fix0 = _fjsp_setzero_v2r8();
149 fiy0 = _fjsp_setzero_v2r8();
150 fiz0 = _fjsp_setzero_v2r8();
152 /* Load parameters for i particles */
153 iq0 = _fjsp_mul_v2r8(facel,gmx_fjsp_load1_v2r8(charge+inr+0));
154 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
156 /* Reset potential sums */
157 velecsum = _fjsp_setzero_v2r8();
158 vvdwsum = _fjsp_setzero_v2r8();
160 /* Start inner kernel loop */
161 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
164 /* Get j neighbor index, and coordinate index */
167 j_coord_offsetA = DIM*jnrA;
168 j_coord_offsetB = DIM*jnrB;
170 /* load j atom coordinates */
171 gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
174 /* Calculate displacement vector */
175 dx00 = _fjsp_sub_v2r8(ix0,jx0);
176 dy00 = _fjsp_sub_v2r8(iy0,jy0);
177 dz00 = _fjsp_sub_v2r8(iz0,jz0);
179 /* Calculate squared distance and things based on it */
180 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
182 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
184 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
186 /* Load parameters for j particles */
187 jq0 = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
188 vdwjidx0A = 2*vdwtype[jnrA+0];
189 vdwjidx0B = 2*vdwtype[jnrB+0];
191 /**************************
192 * CALCULATE INTERACTIONS *
193 **************************/
195 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
197 /* Compute parameters for interactions between i and j atoms */
198 qq00 = _fjsp_mul_v2r8(iq0,jq0);
199 gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
200 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
202 /* Calculate table index by multiplying r with table scale and truncate to integer */
203 rt = _fjsp_mul_v2r8(r00,vftabscale);
204 itab_tmp = _fjsp_dtox_v2r8(rt);
205 vfeps = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
206 twovfeps = _fjsp_add_v2r8(vfeps,vfeps);
207 _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
212 /* REACTION-FIELD ELECTROSTATICS */
213 velec = _fjsp_mul_v2r8(qq00,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq00,rinv00),crf));
214 felec = _fjsp_mul_v2r8(qq00,_fjsp_msub_v2r8(rinv00,rinvsq00,krf2));
216 /* CUBIC SPLINE TABLE DISPERSION */
217 Y = _fjsp_load_v2r8( vftab + vfconv.i[0] );
218 F = _fjsp_load_v2r8( vftab + vfconv.i[1] );
219 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
220 G = _fjsp_load_v2r8( vftab + vfconv.i[0] + 2 );
221 H = _fjsp_load_v2r8( vftab + vfconv.i[1] + 2 );
222 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
223 Fp = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
224 VV = _fjsp_madd_v2r8(vfeps,Fp,Y);
225 vvdw6 = _fjsp_mul_v2r8(c6_00,VV);
226 FF = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
227 fvdw6 = _fjsp_mul_v2r8(c6_00,FF);
229 /* CUBIC SPLINE TABLE REPULSION */
230 Y = _fjsp_load_v2r8( vftab + vfconv.i[0] + 4 );
231 F = _fjsp_load_v2r8( vftab + vfconv.i[1] + 4 );
232 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
233 G = _fjsp_load_v2r8( vftab + vfconv.i[0] + 6 );
234 H = _fjsp_load_v2r8( vftab + vfconv.i[1] + 6 );
235 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
236 Fp = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
237 VV = _fjsp_madd_v2r8(vfeps,Fp,Y);
238 vvdw12 = _fjsp_mul_v2r8(c12_00,VV);
239 FF = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
240 fvdw12 = _fjsp_mul_v2r8(c12_00,FF);
241 vvdw = _fjsp_add_v2r8(vvdw12,vvdw6);
242 fvdw = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_add_v2r8(fvdw6,fvdw12),_fjsp_mul_v2r8(vftabscale,rinv00)));
244 /* Update potential sum for this i atom from the interaction with this j atom. */
245 velecsum = _fjsp_add_v2r8(velecsum,velec);
246 vvdwsum = _fjsp_add_v2r8(vvdwsum,vvdw);
248 fscal = _fjsp_add_v2r8(felec,fvdw);
250 /* Update vectorial force */
251 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
252 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
253 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
255 gmx_fjsp_decrement_fma_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fscal,dx00,dy00,dz00);
257 /* Inner loop uses 70 flops */
264 j_coord_offsetA = DIM*jnrA;
266 /* load j atom coordinates */
267 gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
270 /* Calculate displacement vector */
271 dx00 = _fjsp_sub_v2r8(ix0,jx0);
272 dy00 = _fjsp_sub_v2r8(iy0,jy0);
273 dz00 = _fjsp_sub_v2r8(iz0,jz0);
275 /* Calculate squared distance and things based on it */
276 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
278 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
280 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
282 /* Load parameters for j particles */
283 jq0 = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
284 vdwjidx0A = 2*vdwtype[jnrA+0];
286 /**************************
287 * CALCULATE INTERACTIONS *
288 **************************/
290 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
292 /* Compute parameters for interactions between i and j atoms */
293 qq00 = _fjsp_mul_v2r8(iq0,jq0);
294 gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
295 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
297 /* Calculate table index by multiplying r with table scale and truncate to integer */
298 rt = _fjsp_mul_v2r8(r00,vftabscale);
299 itab_tmp = _fjsp_dtox_v2r8(rt);
300 vfeps = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
301 twovfeps = _fjsp_add_v2r8(vfeps,vfeps);
302 _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
307 /* REACTION-FIELD ELECTROSTATICS */
308 velec = _fjsp_mul_v2r8(qq00,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq00,rinv00),crf));
309 felec = _fjsp_mul_v2r8(qq00,_fjsp_msub_v2r8(rinv00,rinvsq00,krf2));
311 /* CUBIC SPLINE TABLE DISPERSION */
312 Y = _fjsp_load_v2r8( vftab + vfconv.i[0] );
313 F = _fjsp_setzero_v2r8();
314 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
315 G = _fjsp_load_v2r8( vftab + vfconv.i[0] + 2 );
316 H = _fjsp_setzero_v2r8();
317 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
318 Fp = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
319 VV = _fjsp_madd_v2r8(vfeps,Fp,Y);
320 vvdw6 = _fjsp_mul_v2r8(c6_00,VV);
321 FF = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
322 fvdw6 = _fjsp_mul_v2r8(c6_00,FF);
324 /* CUBIC SPLINE TABLE REPULSION */
325 Y = _fjsp_load_v2r8( vftab + vfconv.i[0] + 4 );
326 F = _fjsp_setzero_v2r8();
327 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
328 G = _fjsp_load_v2r8( vftab + vfconv.i[0] + 6 );
329 H = _fjsp_setzero_v2r8();
330 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
331 Fp = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
332 VV = _fjsp_madd_v2r8(vfeps,Fp,Y);
333 vvdw12 = _fjsp_mul_v2r8(c12_00,VV);
334 FF = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
335 fvdw12 = _fjsp_mul_v2r8(c12_00,FF);
336 vvdw = _fjsp_add_v2r8(vvdw12,vvdw6);
337 fvdw = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_add_v2r8(fvdw6,fvdw12),_fjsp_mul_v2r8(vftabscale,rinv00)));
339 /* Update potential sum for this i atom from the interaction with this j atom. */
340 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
341 velecsum = _fjsp_add_v2r8(velecsum,velec);
342 vvdw = _fjsp_unpacklo_v2r8(vvdw,_fjsp_setzero_v2r8());
343 vvdwsum = _fjsp_add_v2r8(vvdwsum,vvdw);
345 fscal = _fjsp_add_v2r8(felec,fvdw);
347 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
349 /* Update vectorial force */
350 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
351 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
352 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
354 gmx_fjsp_decrement_fma_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fscal,dx00,dy00,dz00);
356 /* Inner loop uses 70 flops */
359 /* End of innermost loop */
361 gmx_fjsp_update_iforce_1atom_swizzle_v2r8(fix0,fiy0,fiz0,
362 f+i_coord_offset,fshift+i_shift_offset);
365 /* Update potential energies */
366 gmx_fjsp_update_1pot_v2r8(velecsum,kernel_data->energygrp_elec+ggid);
367 gmx_fjsp_update_1pot_v2r8(vvdwsum,kernel_data->energygrp_vdw+ggid);
369 /* Increment number of inner iterations */
370 inneriter += j_index_end - j_index_start;
372 /* Outer loop uses 9 flops */
375 /* Increment number of outer iterations */
378 /* Update outer/inner flops */
380 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*70);
383 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwCSTab_GeomP1P1_F_sparc64_hpc_ace_double
384 * Electrostatics interaction: ReactionField
385 * VdW interaction: CubicSplineTable
386 * Geometry: Particle-Particle
387 * Calculate force/pot: Force
390 nb_kernel_ElecRF_VdwCSTab_GeomP1P1_F_sparc64_hpc_ace_double
391 (t_nblist * gmx_restrict nlist,
392 rvec * gmx_restrict xx,
393 rvec * gmx_restrict ff,
394 struct t_forcerec * gmx_restrict fr,
395 t_mdatoms * gmx_restrict mdatoms,
396 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
397 t_nrnb * gmx_restrict nrnb)
399 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
400 * just 0 for non-waters.
401 * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
402 * jnr indices corresponding to data put in the four positions in the SIMD register.
404 int i_shift_offset,i_coord_offset,outeriter,inneriter;
405 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
407 int j_coord_offsetA,j_coord_offsetB;
408 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
410 real *shiftvec,*fshift,*x,*f;
411 _fjsp_v2r8 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
413 _fjsp_v2r8 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
414 int vdwjidx0A,vdwjidx0B;
415 _fjsp_v2r8 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
416 _fjsp_v2r8 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
417 _fjsp_v2r8 velec,felec,velecsum,facel,crf,krf,krf2;
420 _fjsp_v2r8 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
423 _fjsp_v2r8 one_sixth = gmx_fjsp_set1_v2r8(1.0/6.0);
424 _fjsp_v2r8 one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
425 _fjsp_v2r8 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
428 _fjsp_v2r8 dummy_mask,cutoff_mask;
429 _fjsp_v2r8 one = gmx_fjsp_set1_v2r8(1.0);
430 _fjsp_v2r8 two = gmx_fjsp_set1_v2r8(2.0);
431 union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
438 jindex = nlist->jindex;
440 shiftidx = nlist->shift;
442 shiftvec = fr->shift_vec[0];
443 fshift = fr->fshift[0];
444 facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
445 charge = mdatoms->chargeA;
446 krf = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
447 krf2 = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
448 crf = gmx_fjsp_set1_v2r8(fr->ic->c_rf);
449 nvdwtype = fr->ntype;
451 vdwtype = mdatoms->typeA;
453 vftab = kernel_data->table_vdw->data;
454 vftabscale = gmx_fjsp_set1_v2r8(kernel_data->table_vdw->scale);
456 /* Avoid stupid compiler warnings */
464 /* Start outer loop over neighborlists */
465 for(iidx=0; iidx<nri; iidx++)
467 /* Load shift vector for this list */
468 i_shift_offset = DIM*shiftidx[iidx];
470 /* Load limits for loop over neighbors */
471 j_index_start = jindex[iidx];
472 j_index_end = jindex[iidx+1];
474 /* Get outer coordinate index */
476 i_coord_offset = DIM*inr;
478 /* Load i particle coords and add shift vector */
479 gmx_fjsp_load_shift_and_1rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
481 fix0 = _fjsp_setzero_v2r8();
482 fiy0 = _fjsp_setzero_v2r8();
483 fiz0 = _fjsp_setzero_v2r8();
485 /* Load parameters for i particles */
486 iq0 = _fjsp_mul_v2r8(facel,gmx_fjsp_load1_v2r8(charge+inr+0));
487 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
489 /* Start inner kernel loop */
490 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
493 /* Get j neighbor index, and coordinate index */
496 j_coord_offsetA = DIM*jnrA;
497 j_coord_offsetB = DIM*jnrB;
499 /* load j atom coordinates */
500 gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
503 /* Calculate displacement vector */
504 dx00 = _fjsp_sub_v2r8(ix0,jx0);
505 dy00 = _fjsp_sub_v2r8(iy0,jy0);
506 dz00 = _fjsp_sub_v2r8(iz0,jz0);
508 /* Calculate squared distance and things based on it */
509 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
511 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
513 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
515 /* Load parameters for j particles */
516 jq0 = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
517 vdwjidx0A = 2*vdwtype[jnrA+0];
518 vdwjidx0B = 2*vdwtype[jnrB+0];
520 /**************************
521 * CALCULATE INTERACTIONS *
522 **************************/
524 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
526 /* Compute parameters for interactions between i and j atoms */
527 qq00 = _fjsp_mul_v2r8(iq0,jq0);
528 gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
529 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
531 /* Calculate table index by multiplying r with table scale and truncate to integer */
532 rt = _fjsp_mul_v2r8(r00,vftabscale);
533 itab_tmp = _fjsp_dtox_v2r8(rt);
534 vfeps = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
535 twovfeps = _fjsp_add_v2r8(vfeps,vfeps);
536 _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
541 /* REACTION-FIELD ELECTROSTATICS */
542 felec = _fjsp_mul_v2r8(qq00,_fjsp_msub_v2r8(rinv00,rinvsq00,krf2));
544 /* CUBIC SPLINE TABLE DISPERSION */
545 Y = _fjsp_load_v2r8( vftab + vfconv.i[0] );
546 F = _fjsp_load_v2r8( vftab + vfconv.i[1] );
547 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
548 G = _fjsp_load_v2r8( vftab + vfconv.i[0] + 2 );
549 H = _fjsp_load_v2r8( vftab + vfconv.i[1] + 2 );
550 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
551 Fp = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
552 FF = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
553 fvdw6 = _fjsp_mul_v2r8(c6_00,FF);
555 /* CUBIC SPLINE TABLE REPULSION */
556 Y = _fjsp_load_v2r8( vftab + vfconv.i[0] + 4 );
557 F = _fjsp_load_v2r8( vftab + vfconv.i[1] + 4 );
558 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
559 G = _fjsp_load_v2r8( vftab + vfconv.i[0] + 6 );
560 H = _fjsp_load_v2r8( vftab + vfconv.i[1] + 6 );
561 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
562 Fp = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
563 FF = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
564 fvdw12 = _fjsp_mul_v2r8(c12_00,FF);
565 fvdw = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_add_v2r8(fvdw6,fvdw12),_fjsp_mul_v2r8(vftabscale,rinv00)));
567 fscal = _fjsp_add_v2r8(felec,fvdw);
569 /* Update vectorial force */
570 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
571 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
572 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
574 gmx_fjsp_decrement_fma_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fscal,dx00,dy00,dz00);
576 /* Inner loop uses 57 flops */
583 j_coord_offsetA = DIM*jnrA;
585 /* load j atom coordinates */
586 gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
589 /* Calculate displacement vector */
590 dx00 = _fjsp_sub_v2r8(ix0,jx0);
591 dy00 = _fjsp_sub_v2r8(iy0,jy0);
592 dz00 = _fjsp_sub_v2r8(iz0,jz0);
594 /* Calculate squared distance and things based on it */
595 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
597 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
599 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
601 /* Load parameters for j particles */
602 jq0 = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
603 vdwjidx0A = 2*vdwtype[jnrA+0];
605 /**************************
606 * CALCULATE INTERACTIONS *
607 **************************/
609 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
611 /* Compute parameters for interactions between i and j atoms */
612 qq00 = _fjsp_mul_v2r8(iq0,jq0);
613 gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
614 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
616 /* Calculate table index by multiplying r with table scale and truncate to integer */
617 rt = _fjsp_mul_v2r8(r00,vftabscale);
618 itab_tmp = _fjsp_dtox_v2r8(rt);
619 vfeps = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
620 twovfeps = _fjsp_add_v2r8(vfeps,vfeps);
621 _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
626 /* REACTION-FIELD ELECTROSTATICS */
627 felec = _fjsp_mul_v2r8(qq00,_fjsp_msub_v2r8(rinv00,rinvsq00,krf2));
629 /* CUBIC SPLINE TABLE DISPERSION */
630 Y = _fjsp_load_v2r8( vftab + vfconv.i[0] );
631 F = _fjsp_setzero_v2r8();
632 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
633 G = _fjsp_load_v2r8( vftab + vfconv.i[0] + 2 );
634 H = _fjsp_setzero_v2r8();
635 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
636 Fp = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
637 FF = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
638 fvdw6 = _fjsp_mul_v2r8(c6_00,FF);
640 /* CUBIC SPLINE TABLE REPULSION */
641 Y = _fjsp_load_v2r8( vftab + vfconv.i[0] + 4 );
642 F = _fjsp_setzero_v2r8();
643 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
644 G = _fjsp_load_v2r8( vftab + vfconv.i[0] + 6 );
645 H = _fjsp_setzero_v2r8();
646 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
647 Fp = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
648 FF = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
649 fvdw12 = _fjsp_mul_v2r8(c12_00,FF);
650 fvdw = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_add_v2r8(fvdw6,fvdw12),_fjsp_mul_v2r8(vftabscale,rinv00)));
652 fscal = _fjsp_add_v2r8(felec,fvdw);
654 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
656 /* Update vectorial force */
657 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
658 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
659 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
661 gmx_fjsp_decrement_fma_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fscal,dx00,dy00,dz00);
663 /* Inner loop uses 57 flops */
666 /* End of innermost loop */
668 gmx_fjsp_update_iforce_1atom_swizzle_v2r8(fix0,fiy0,fiz0,
669 f+i_coord_offset,fshift+i_shift_offset);
671 /* Increment number of inner iterations */
672 inneriter += j_index_end - j_index_start;
674 /* Outer loop uses 7 flops */
677 /* Increment number of outer iterations */
680 /* Update outer/inner flops */
682 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*57);