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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"
46 #include "gromacs/legacyheaders/vec.h"
49 #include "kernelutil_sparc64_hpc_ace_double.h"
52 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwNone_GeomP1P1_VF_sparc64_hpc_ace_double
53 * Electrostatics interaction: CubicSplineTable
54 * VdW interaction: None
55 * Geometry: Particle-Particle
56 * Calculate force/pot: PotentialAndForce
59 nb_kernel_ElecCSTab_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 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
91 _fjsp_v2r8 dummy_mask,cutoff_mask;
92 _fjsp_v2r8 one = gmx_fjsp_set1_v2r8(1.0);
93 _fjsp_v2r8 two = gmx_fjsp_set1_v2r8(2.0);
94 union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
101 jindex = nlist->jindex;
103 shiftidx = nlist->shift;
105 shiftvec = fr->shift_vec[0];
106 fshift = fr->fshift[0];
107 facel = gmx_fjsp_set1_v2r8(fr->epsfac);
108 charge = mdatoms->chargeA;
110 vftab = kernel_data->table_elec->data;
111 vftabscale = gmx_fjsp_set1_v2r8(kernel_data->table_elec->scale);
113 /* Avoid stupid compiler warnings */
121 /* Start outer loop over neighborlists */
122 for(iidx=0; iidx<nri; iidx++)
124 /* Load shift vector for this list */
125 i_shift_offset = DIM*shiftidx[iidx];
127 /* Load limits for loop over neighbors */
128 j_index_start = jindex[iidx];
129 j_index_end = jindex[iidx+1];
131 /* Get outer coordinate index */
133 i_coord_offset = DIM*inr;
135 /* Load i particle coords and add shift vector */
136 gmx_fjsp_load_shift_and_1rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
138 fix0 = _fjsp_setzero_v2r8();
139 fiy0 = _fjsp_setzero_v2r8();
140 fiz0 = _fjsp_setzero_v2r8();
142 /* Load parameters for i particles */
143 iq0 = _fjsp_mul_v2r8(facel,gmx_fjsp_load1_v2r8(charge+inr+0));
145 /* Reset potential sums */
146 velecsum = _fjsp_setzero_v2r8();
148 /* Start inner kernel loop */
149 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
152 /* Get j neighbor index, and coordinate index */
155 j_coord_offsetA = DIM*jnrA;
156 j_coord_offsetB = DIM*jnrB;
158 /* load j atom coordinates */
159 gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
162 /* Calculate displacement vector */
163 dx00 = _fjsp_sub_v2r8(ix0,jx0);
164 dy00 = _fjsp_sub_v2r8(iy0,jy0);
165 dz00 = _fjsp_sub_v2r8(iz0,jz0);
167 /* Calculate squared distance and things based on it */
168 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
170 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
172 /* Load parameters for j particles */
173 jq0 = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
175 /**************************
176 * CALCULATE INTERACTIONS *
177 **************************/
179 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
181 /* Compute parameters for interactions between i and j atoms */
182 qq00 = _fjsp_mul_v2r8(iq0,jq0);
184 /* Calculate table index by multiplying r with table scale and truncate to integer */
185 rt = _fjsp_mul_v2r8(r00,vftabscale);
186 itab_tmp = _fjsp_dtox_v2r8(rt);
187 vfeps = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
188 twovfeps = _fjsp_add_v2r8(vfeps,vfeps);
189 _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
194 /* CUBIC SPLINE TABLE ELECTROSTATICS */
195 Y = _fjsp_load_v2r8( vftab + vfconv.i[0] );
196 F = _fjsp_load_v2r8( vftab + vfconv.i[1] );
197 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
198 G = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
199 H = _fjsp_load_v2r8( vftab + vfconv.i[1] +2);
200 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
201 Fp = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
202 VV = _fjsp_madd_v2r8(vfeps,Fp,Y);
203 velec = _fjsp_mul_v2r8(qq00,VV);
204 FF = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
205 felec = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq00,FF),_fjsp_mul_v2r8(vftabscale,rinv00)));
207 /* Update potential sum for this i atom from the interaction with this j atom. */
208 velecsum = _fjsp_add_v2r8(velecsum,velec);
212 /* Update vectorial force */
213 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
214 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
215 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
217 gmx_fjsp_decrement_fma_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fscal,dx00,dy00,dz00);
219 /* Inner loop uses 46 flops */
226 j_coord_offsetA = DIM*jnrA;
228 /* load j atom coordinates */
229 gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
232 /* Calculate displacement vector */
233 dx00 = _fjsp_sub_v2r8(ix0,jx0);
234 dy00 = _fjsp_sub_v2r8(iy0,jy0);
235 dz00 = _fjsp_sub_v2r8(iz0,jz0);
237 /* Calculate squared distance and things based on it */
238 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
240 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
242 /* Load parameters for j particles */
243 jq0 = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
245 /**************************
246 * CALCULATE INTERACTIONS *
247 **************************/
249 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
251 /* Compute parameters for interactions between i and j atoms */
252 qq00 = _fjsp_mul_v2r8(iq0,jq0);
254 /* Calculate table index by multiplying r with table scale and truncate to integer */
255 rt = _fjsp_mul_v2r8(r00,vftabscale);
256 itab_tmp = _fjsp_dtox_v2r8(rt);
257 vfeps = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
258 twovfeps = _fjsp_add_v2r8(vfeps,vfeps);
259 _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
264 /* CUBIC SPLINE TABLE ELECTROSTATICS */
265 Y = _fjsp_load_v2r8( vftab + vfconv.i[0] );
266 F = _fjsp_setzero_v2r8();
267 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
268 G = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
269 H = _fjsp_setzero_v2r8();
270 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
271 Fp = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
272 VV = _fjsp_madd_v2r8(vfeps,Fp,Y);
273 velec = _fjsp_mul_v2r8(qq00,VV);
274 FF = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
275 felec = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq00,FF),_fjsp_mul_v2r8(vftabscale,rinv00)));
277 /* Update potential sum for this i atom from the interaction with this j atom. */
278 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
279 velecsum = _fjsp_add_v2r8(velecsum,velec);
283 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
285 /* Update vectorial force */
286 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
287 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
288 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
290 gmx_fjsp_decrement_fma_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fscal,dx00,dy00,dz00);
292 /* Inner loop uses 46 flops */
295 /* End of innermost loop */
297 gmx_fjsp_update_iforce_1atom_swizzle_v2r8(fix0,fiy0,fiz0,
298 f+i_coord_offset,fshift+i_shift_offset);
301 /* Update potential energies */
302 gmx_fjsp_update_1pot_v2r8(velecsum,kernel_data->energygrp_elec+ggid);
304 /* Increment number of inner iterations */
305 inneriter += j_index_end - j_index_start;
307 /* Outer loop uses 8 flops */
310 /* Increment number of outer iterations */
313 /* Update outer/inner flops */
315 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VF,outeriter*8 + inneriter*46);
318 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwNone_GeomP1P1_F_sparc64_hpc_ace_double
319 * Electrostatics interaction: CubicSplineTable
320 * VdW interaction: None
321 * Geometry: Particle-Particle
322 * Calculate force/pot: Force
325 nb_kernel_ElecCSTab_VdwNone_GeomP1P1_F_sparc64_hpc_ace_double
326 (t_nblist * gmx_restrict nlist,
327 rvec * gmx_restrict xx,
328 rvec * gmx_restrict ff,
329 t_forcerec * gmx_restrict fr,
330 t_mdatoms * gmx_restrict mdatoms,
331 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
332 t_nrnb * gmx_restrict nrnb)
334 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
335 * just 0 for non-waters.
336 * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
337 * jnr indices corresponding to data put in the four positions in the SIMD register.
339 int i_shift_offset,i_coord_offset,outeriter,inneriter;
340 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
342 int j_coord_offsetA,j_coord_offsetB;
343 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
345 real *shiftvec,*fshift,*x,*f;
346 _fjsp_v2r8 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
348 _fjsp_v2r8 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
349 int vdwjidx0A,vdwjidx0B;
350 _fjsp_v2r8 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
351 _fjsp_v2r8 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
352 _fjsp_v2r8 velec,felec,velecsum,facel,crf,krf,krf2;
354 _fjsp_v2r8 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
357 _fjsp_v2r8 dummy_mask,cutoff_mask;
358 _fjsp_v2r8 one = gmx_fjsp_set1_v2r8(1.0);
359 _fjsp_v2r8 two = gmx_fjsp_set1_v2r8(2.0);
360 union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
367 jindex = nlist->jindex;
369 shiftidx = nlist->shift;
371 shiftvec = fr->shift_vec[0];
372 fshift = fr->fshift[0];
373 facel = gmx_fjsp_set1_v2r8(fr->epsfac);
374 charge = mdatoms->chargeA;
376 vftab = kernel_data->table_elec->data;
377 vftabscale = gmx_fjsp_set1_v2r8(kernel_data->table_elec->scale);
379 /* Avoid stupid compiler warnings */
387 /* Start outer loop over neighborlists */
388 for(iidx=0; iidx<nri; iidx++)
390 /* Load shift vector for this list */
391 i_shift_offset = DIM*shiftidx[iidx];
393 /* Load limits for loop over neighbors */
394 j_index_start = jindex[iidx];
395 j_index_end = jindex[iidx+1];
397 /* Get outer coordinate index */
399 i_coord_offset = DIM*inr;
401 /* Load i particle coords and add shift vector */
402 gmx_fjsp_load_shift_and_1rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
404 fix0 = _fjsp_setzero_v2r8();
405 fiy0 = _fjsp_setzero_v2r8();
406 fiz0 = _fjsp_setzero_v2r8();
408 /* Load parameters for i particles */
409 iq0 = _fjsp_mul_v2r8(facel,gmx_fjsp_load1_v2r8(charge+inr+0));
411 /* Start inner kernel loop */
412 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
415 /* Get j neighbor index, and coordinate index */
418 j_coord_offsetA = DIM*jnrA;
419 j_coord_offsetB = DIM*jnrB;
421 /* load j atom coordinates */
422 gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
425 /* Calculate displacement vector */
426 dx00 = _fjsp_sub_v2r8(ix0,jx0);
427 dy00 = _fjsp_sub_v2r8(iy0,jy0);
428 dz00 = _fjsp_sub_v2r8(iz0,jz0);
430 /* Calculate squared distance and things based on it */
431 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
433 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
435 /* Load parameters for j particles */
436 jq0 = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
438 /**************************
439 * CALCULATE INTERACTIONS *
440 **************************/
442 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
444 /* Compute parameters for interactions between i and j atoms */
445 qq00 = _fjsp_mul_v2r8(iq0,jq0);
447 /* Calculate table index by multiplying r with table scale and truncate to integer */
448 rt = _fjsp_mul_v2r8(r00,vftabscale);
449 itab_tmp = _fjsp_dtox_v2r8(rt);
450 vfeps = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
451 twovfeps = _fjsp_add_v2r8(vfeps,vfeps);
452 _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
457 /* CUBIC SPLINE TABLE ELECTROSTATICS */
458 Y = _fjsp_load_v2r8( vftab + vfconv.i[0] );
459 F = _fjsp_load_v2r8( vftab + vfconv.i[1] );
460 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
461 G = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
462 H = _fjsp_load_v2r8( vftab + vfconv.i[1] +2);
463 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
464 Fp = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
465 FF = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
466 felec = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq00,FF),_fjsp_mul_v2r8(vftabscale,rinv00)));
470 /* Update vectorial force */
471 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
472 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
473 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
475 gmx_fjsp_decrement_fma_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fscal,dx00,dy00,dz00);
477 /* Inner loop uses 42 flops */
484 j_coord_offsetA = DIM*jnrA;
486 /* load j atom coordinates */
487 gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
490 /* Calculate displacement vector */
491 dx00 = _fjsp_sub_v2r8(ix0,jx0);
492 dy00 = _fjsp_sub_v2r8(iy0,jy0);
493 dz00 = _fjsp_sub_v2r8(iz0,jz0);
495 /* Calculate squared distance and things based on it */
496 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
498 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
500 /* Load parameters for j particles */
501 jq0 = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
503 /**************************
504 * CALCULATE INTERACTIONS *
505 **************************/
507 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
509 /* Compute parameters for interactions between i and j atoms */
510 qq00 = _fjsp_mul_v2r8(iq0,jq0);
512 /* Calculate table index by multiplying r with table scale and truncate to integer */
513 rt = _fjsp_mul_v2r8(r00,vftabscale);
514 itab_tmp = _fjsp_dtox_v2r8(rt);
515 vfeps = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
516 twovfeps = _fjsp_add_v2r8(vfeps,vfeps);
517 _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
522 /* CUBIC SPLINE TABLE ELECTROSTATICS */
523 Y = _fjsp_load_v2r8( vftab + vfconv.i[0] );
524 F = _fjsp_setzero_v2r8();
525 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
526 G = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
527 H = _fjsp_setzero_v2r8();
528 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
529 Fp = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
530 FF = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
531 felec = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq00,FF),_fjsp_mul_v2r8(vftabscale,rinv00)));
535 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
537 /* Update vectorial force */
538 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
539 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
540 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
542 gmx_fjsp_decrement_fma_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fscal,dx00,dy00,dz00);
544 /* Inner loop uses 42 flops */
547 /* End of innermost loop */
549 gmx_fjsp_update_iforce_1atom_swizzle_v2r8(fix0,fiy0,fiz0,
550 f+i_coord_offset,fshift+i_shift_offset);
552 /* Increment number of inner iterations */
553 inneriter += j_index_end - j_index_start;
555 /* Outer loop uses 7 flops */
558 /* Increment number of outer iterations */
561 /* Update outer/inner flops */
563 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_F,outeriter*7 + inneriter*42);