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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 "gromacs/legacyheaders/types/simple.h"
44 #include "gromacs/math/vec.h"
45 #include "gromacs/legacyheaders/nrnb.h"
47 #include "kernelutil_sparc64_hpc_ace_double.h"
50 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwCSTab_GeomW3P1_VF_sparc64_hpc_ace_double
51 * Electrostatics interaction: Coulomb
52 * VdW interaction: CubicSplineTable
53 * Geometry: Water3-Particle
54 * Calculate force/pot: PotentialAndForce
57 nb_kernel_ElecCoul_VdwCSTab_GeomW3P1_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;
82 _fjsp_v2r8 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
84 _fjsp_v2r8 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
85 int vdwjidx0A,vdwjidx0B;
86 _fjsp_v2r8 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
87 _fjsp_v2r8 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
88 _fjsp_v2r8 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
89 _fjsp_v2r8 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
90 _fjsp_v2r8 velec,felec,velecsum,facel,crf,krf,krf2;
93 _fjsp_v2r8 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
96 _fjsp_v2r8 one_sixth = gmx_fjsp_set1_v2r8(1.0/6.0);
97 _fjsp_v2r8 one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
98 _fjsp_v2r8 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
101 _fjsp_v2r8 dummy_mask,cutoff_mask;
102 _fjsp_v2r8 one = gmx_fjsp_set1_v2r8(1.0);
103 _fjsp_v2r8 two = gmx_fjsp_set1_v2r8(2.0);
104 union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
111 jindex = nlist->jindex;
113 shiftidx = nlist->shift;
115 shiftvec = fr->shift_vec[0];
116 fshift = fr->fshift[0];
117 facel = gmx_fjsp_set1_v2r8(fr->epsfac);
118 charge = mdatoms->chargeA;
119 nvdwtype = fr->ntype;
121 vdwtype = mdatoms->typeA;
123 vftab = kernel_data->table_vdw->data;
124 vftabscale = gmx_fjsp_set1_v2r8(kernel_data->table_vdw->scale);
126 /* Setup water-specific parameters */
127 inr = nlist->iinr[0];
128 iq0 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+0]));
129 iq1 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
130 iq2 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
131 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
133 /* Avoid stupid compiler warnings */
141 /* Start outer loop over neighborlists */
142 for(iidx=0; iidx<nri; iidx++)
144 /* Load shift vector for this list */
145 i_shift_offset = DIM*shiftidx[iidx];
147 /* Load limits for loop over neighbors */
148 j_index_start = jindex[iidx];
149 j_index_end = jindex[iidx+1];
151 /* Get outer coordinate index */
153 i_coord_offset = DIM*inr;
155 /* Load i particle coords and add shift vector */
156 gmx_fjsp_load_shift_and_3rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
157 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
159 fix0 = _fjsp_setzero_v2r8();
160 fiy0 = _fjsp_setzero_v2r8();
161 fiz0 = _fjsp_setzero_v2r8();
162 fix1 = _fjsp_setzero_v2r8();
163 fiy1 = _fjsp_setzero_v2r8();
164 fiz1 = _fjsp_setzero_v2r8();
165 fix2 = _fjsp_setzero_v2r8();
166 fiy2 = _fjsp_setzero_v2r8();
167 fiz2 = _fjsp_setzero_v2r8();
169 /* Reset potential sums */
170 velecsum = _fjsp_setzero_v2r8();
171 vvdwsum = _fjsp_setzero_v2r8();
173 /* Start inner kernel loop */
174 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
177 /* Get j neighbor index, and coordinate index */
180 j_coord_offsetA = DIM*jnrA;
181 j_coord_offsetB = DIM*jnrB;
183 /* load j atom coordinates */
184 gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
187 /* Calculate displacement vector */
188 dx00 = _fjsp_sub_v2r8(ix0,jx0);
189 dy00 = _fjsp_sub_v2r8(iy0,jy0);
190 dz00 = _fjsp_sub_v2r8(iz0,jz0);
191 dx10 = _fjsp_sub_v2r8(ix1,jx0);
192 dy10 = _fjsp_sub_v2r8(iy1,jy0);
193 dz10 = _fjsp_sub_v2r8(iz1,jz0);
194 dx20 = _fjsp_sub_v2r8(ix2,jx0);
195 dy20 = _fjsp_sub_v2r8(iy2,jy0);
196 dz20 = _fjsp_sub_v2r8(iz2,jz0);
198 /* Calculate squared distance and things based on it */
199 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
200 rsq10 = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
201 rsq20 = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
203 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
204 rinv10 = gmx_fjsp_invsqrt_v2r8(rsq10);
205 rinv20 = gmx_fjsp_invsqrt_v2r8(rsq20);
207 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
208 rinvsq10 = _fjsp_mul_v2r8(rinv10,rinv10);
209 rinvsq20 = _fjsp_mul_v2r8(rinv20,rinv20);
211 /* Load parameters for j particles */
212 jq0 = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
213 vdwjidx0A = 2*vdwtype[jnrA+0];
214 vdwjidx0B = 2*vdwtype[jnrB+0];
216 fjx0 = _fjsp_setzero_v2r8();
217 fjy0 = _fjsp_setzero_v2r8();
218 fjz0 = _fjsp_setzero_v2r8();
220 /**************************
221 * CALCULATE INTERACTIONS *
222 **************************/
224 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
226 /* Compute parameters for interactions between i and j atoms */
227 qq00 = _fjsp_mul_v2r8(iq0,jq0);
228 gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
229 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
231 /* Calculate table index by multiplying r with table scale and truncate to integer */
232 rt = _fjsp_mul_v2r8(r00,vftabscale);
233 itab_tmp = _fjsp_dtox_v2r8(rt);
234 vfeps = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
235 twovfeps = _fjsp_add_v2r8(vfeps,vfeps);
236 _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
241 /* COULOMB ELECTROSTATICS */
242 velec = _fjsp_mul_v2r8(qq00,rinv00);
243 felec = _fjsp_mul_v2r8(velec,rinvsq00);
245 /* CUBIC SPLINE TABLE DISPERSION */
246 Y = _fjsp_load_v2r8( vftab + vfconv.i[0] );
247 F = _fjsp_load_v2r8( vftab + vfconv.i[1] );
248 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
249 G = _fjsp_load_v2r8( vftab + vfconv.i[0] + 2 );
250 H = _fjsp_load_v2r8( vftab + vfconv.i[1] + 2 );
251 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
252 Fp = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
253 VV = _fjsp_madd_v2r8(vfeps,Fp,Y);
254 vvdw6 = _fjsp_mul_v2r8(c6_00,VV);
255 FF = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
256 fvdw6 = _fjsp_mul_v2r8(c6_00,FF);
258 /* CUBIC SPLINE TABLE REPULSION */
259 Y = _fjsp_load_v2r8( vftab + vfconv.i[0] + 4 );
260 F = _fjsp_load_v2r8( vftab + vfconv.i[1] + 4 );
261 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
262 G = _fjsp_load_v2r8( vftab + vfconv.i[0] + 6 );
263 H = _fjsp_load_v2r8( vftab + vfconv.i[1] + 6 );
264 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
265 Fp = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
266 VV = _fjsp_madd_v2r8(vfeps,Fp,Y);
267 vvdw12 = _fjsp_mul_v2r8(c12_00,VV);
268 FF = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
269 fvdw12 = _fjsp_mul_v2r8(c12_00,FF);
270 vvdw = _fjsp_add_v2r8(vvdw12,vvdw6);
271 fvdw = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_add_v2r8(fvdw6,fvdw12),_fjsp_mul_v2r8(vftabscale,rinv00)));
273 /* Update potential sum for this i atom from the interaction with this j atom. */
274 velecsum = _fjsp_add_v2r8(velecsum,velec);
275 vvdwsum = _fjsp_add_v2r8(vvdwsum,vvdw);
277 fscal = _fjsp_add_v2r8(felec,fvdw);
279 /* Update vectorial force */
280 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
281 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
282 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
284 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
285 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
286 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
288 /**************************
289 * CALCULATE INTERACTIONS *
290 **************************/
292 /* Compute parameters for interactions between i and j atoms */
293 qq10 = _fjsp_mul_v2r8(iq1,jq0);
295 /* COULOMB ELECTROSTATICS */
296 velec = _fjsp_mul_v2r8(qq10,rinv10);
297 felec = _fjsp_mul_v2r8(velec,rinvsq10);
299 /* Update potential sum for this i atom from the interaction with this j atom. */
300 velecsum = _fjsp_add_v2r8(velecsum,velec);
304 /* Update vectorial force */
305 fix1 = _fjsp_madd_v2r8(dx10,fscal,fix1);
306 fiy1 = _fjsp_madd_v2r8(dy10,fscal,fiy1);
307 fiz1 = _fjsp_madd_v2r8(dz10,fscal,fiz1);
309 fjx0 = _fjsp_madd_v2r8(dx10,fscal,fjx0);
310 fjy0 = _fjsp_madd_v2r8(dy10,fscal,fjy0);
311 fjz0 = _fjsp_madd_v2r8(dz10,fscal,fjz0);
313 /**************************
314 * CALCULATE INTERACTIONS *
315 **************************/
317 /* Compute parameters for interactions between i and j atoms */
318 qq20 = _fjsp_mul_v2r8(iq2,jq0);
320 /* COULOMB ELECTROSTATICS */
321 velec = _fjsp_mul_v2r8(qq20,rinv20);
322 felec = _fjsp_mul_v2r8(velec,rinvsq20);
324 /* Update potential sum for this i atom from the interaction with this j atom. */
325 velecsum = _fjsp_add_v2r8(velecsum,velec);
329 /* Update vectorial force */
330 fix2 = _fjsp_madd_v2r8(dx20,fscal,fix2);
331 fiy2 = _fjsp_madd_v2r8(dy20,fscal,fiy2);
332 fiz2 = _fjsp_madd_v2r8(dz20,fscal,fiz2);
334 fjx0 = _fjsp_madd_v2r8(dx20,fscal,fjx0);
335 fjy0 = _fjsp_madd_v2r8(dy20,fscal,fjy0);
336 fjz0 = _fjsp_madd_v2r8(dz20,fscal,fjz0);
338 gmx_fjsp_decrement_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
340 /* Inner loop uses 131 flops */
347 j_coord_offsetA = DIM*jnrA;
349 /* load j atom coordinates */
350 gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
353 /* Calculate displacement vector */
354 dx00 = _fjsp_sub_v2r8(ix0,jx0);
355 dy00 = _fjsp_sub_v2r8(iy0,jy0);
356 dz00 = _fjsp_sub_v2r8(iz0,jz0);
357 dx10 = _fjsp_sub_v2r8(ix1,jx0);
358 dy10 = _fjsp_sub_v2r8(iy1,jy0);
359 dz10 = _fjsp_sub_v2r8(iz1,jz0);
360 dx20 = _fjsp_sub_v2r8(ix2,jx0);
361 dy20 = _fjsp_sub_v2r8(iy2,jy0);
362 dz20 = _fjsp_sub_v2r8(iz2,jz0);
364 /* Calculate squared distance and things based on it */
365 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
366 rsq10 = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
367 rsq20 = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
369 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
370 rinv10 = gmx_fjsp_invsqrt_v2r8(rsq10);
371 rinv20 = gmx_fjsp_invsqrt_v2r8(rsq20);
373 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
374 rinvsq10 = _fjsp_mul_v2r8(rinv10,rinv10);
375 rinvsq20 = _fjsp_mul_v2r8(rinv20,rinv20);
377 /* Load parameters for j particles */
378 jq0 = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
379 vdwjidx0A = 2*vdwtype[jnrA+0];
381 fjx0 = _fjsp_setzero_v2r8();
382 fjy0 = _fjsp_setzero_v2r8();
383 fjz0 = _fjsp_setzero_v2r8();
385 /**************************
386 * CALCULATE INTERACTIONS *
387 **************************/
389 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
391 /* Compute parameters for interactions between i and j atoms */
392 qq00 = _fjsp_mul_v2r8(iq0,jq0);
393 gmx_fjsp_load_1pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
395 /* Calculate table index by multiplying r with table scale and truncate to integer */
396 rt = _fjsp_mul_v2r8(r00,vftabscale);
397 itab_tmp = _fjsp_dtox_v2r8(rt);
398 vfeps = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
399 twovfeps = _fjsp_add_v2r8(vfeps,vfeps);
400 _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
405 /* COULOMB ELECTROSTATICS */
406 velec = _fjsp_mul_v2r8(qq00,rinv00);
407 felec = _fjsp_mul_v2r8(velec,rinvsq00);
409 /* CUBIC SPLINE TABLE DISPERSION */
410 Y = _fjsp_load_v2r8( vftab + vfconv.i[0] );
411 F = _fjsp_setzero_v2r8();
412 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
413 G = _fjsp_load_v2r8( vftab + vfconv.i[0] + 2 );
414 H = _fjsp_setzero_v2r8();
415 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
416 Fp = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
417 VV = _fjsp_madd_v2r8(vfeps,Fp,Y);
418 vvdw6 = _fjsp_mul_v2r8(c6_00,VV);
419 FF = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
420 fvdw6 = _fjsp_mul_v2r8(c6_00,FF);
422 /* CUBIC SPLINE TABLE REPULSION */
423 Y = _fjsp_load_v2r8( vftab + vfconv.i[0] + 4 );
424 F = _fjsp_setzero_v2r8();
425 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
426 G = _fjsp_load_v2r8( vftab + vfconv.i[0] + 6 );
427 H = _fjsp_setzero_v2r8();
428 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
429 Fp = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
430 VV = _fjsp_madd_v2r8(vfeps,Fp,Y);
431 vvdw12 = _fjsp_mul_v2r8(c12_00,VV);
432 FF = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
433 fvdw12 = _fjsp_mul_v2r8(c12_00,FF);
434 vvdw = _fjsp_add_v2r8(vvdw12,vvdw6);
435 fvdw = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_add_v2r8(fvdw6,fvdw12),_fjsp_mul_v2r8(vftabscale,rinv00)));
437 /* Update potential sum for this i atom from the interaction with this j atom. */
438 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
439 velecsum = _fjsp_add_v2r8(velecsum,velec);
440 vvdw = _fjsp_unpacklo_v2r8(vvdw,_fjsp_setzero_v2r8());
441 vvdwsum = _fjsp_add_v2r8(vvdwsum,vvdw);
443 fscal = _fjsp_add_v2r8(felec,fvdw);
445 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
447 /* Update vectorial force */
448 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
449 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
450 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
452 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
453 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
454 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
456 /**************************
457 * CALCULATE INTERACTIONS *
458 **************************/
460 /* Compute parameters for interactions between i and j atoms */
461 qq10 = _fjsp_mul_v2r8(iq1,jq0);
463 /* COULOMB ELECTROSTATICS */
464 velec = _fjsp_mul_v2r8(qq10,rinv10);
465 felec = _fjsp_mul_v2r8(velec,rinvsq10);
467 /* Update potential sum for this i atom from the interaction with this j atom. */
468 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
469 velecsum = _fjsp_add_v2r8(velecsum,velec);
473 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
475 /* Update vectorial force */
476 fix1 = _fjsp_madd_v2r8(dx10,fscal,fix1);
477 fiy1 = _fjsp_madd_v2r8(dy10,fscal,fiy1);
478 fiz1 = _fjsp_madd_v2r8(dz10,fscal,fiz1);
480 fjx0 = _fjsp_madd_v2r8(dx10,fscal,fjx0);
481 fjy0 = _fjsp_madd_v2r8(dy10,fscal,fjy0);
482 fjz0 = _fjsp_madd_v2r8(dz10,fscal,fjz0);
484 /**************************
485 * CALCULATE INTERACTIONS *
486 **************************/
488 /* Compute parameters for interactions between i and j atoms */
489 qq20 = _fjsp_mul_v2r8(iq2,jq0);
491 /* COULOMB ELECTROSTATICS */
492 velec = _fjsp_mul_v2r8(qq20,rinv20);
493 felec = _fjsp_mul_v2r8(velec,rinvsq20);
495 /* Update potential sum for this i atom from the interaction with this j atom. */
496 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
497 velecsum = _fjsp_add_v2r8(velecsum,velec);
501 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
503 /* Update vectorial force */
504 fix2 = _fjsp_madd_v2r8(dx20,fscal,fix2);
505 fiy2 = _fjsp_madd_v2r8(dy20,fscal,fiy2);
506 fiz2 = _fjsp_madd_v2r8(dz20,fscal,fiz2);
508 fjx0 = _fjsp_madd_v2r8(dx20,fscal,fjx0);
509 fjy0 = _fjsp_madd_v2r8(dy20,fscal,fjy0);
510 fjz0 = _fjsp_madd_v2r8(dz20,fscal,fjz0);
512 gmx_fjsp_decrement_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0);
514 /* Inner loop uses 131 flops */
517 /* End of innermost loop */
519 gmx_fjsp_update_iforce_3atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
520 f+i_coord_offset,fshift+i_shift_offset);
523 /* Update potential energies */
524 gmx_fjsp_update_1pot_v2r8(velecsum,kernel_data->energygrp_elec+ggid);
525 gmx_fjsp_update_1pot_v2r8(vvdwsum,kernel_data->energygrp_vdw+ggid);
527 /* Increment number of inner iterations */
528 inneriter += j_index_end - j_index_start;
530 /* Outer loop uses 20 flops */
533 /* Increment number of outer iterations */
536 /* Update outer/inner flops */
538 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*131);
541 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwCSTab_GeomW3P1_F_sparc64_hpc_ace_double
542 * Electrostatics interaction: Coulomb
543 * VdW interaction: CubicSplineTable
544 * Geometry: Water3-Particle
545 * Calculate force/pot: Force
548 nb_kernel_ElecCoul_VdwCSTab_GeomW3P1_F_sparc64_hpc_ace_double
549 (t_nblist * gmx_restrict nlist,
550 rvec * gmx_restrict xx,
551 rvec * gmx_restrict ff,
552 t_forcerec * gmx_restrict fr,
553 t_mdatoms * gmx_restrict mdatoms,
554 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
555 t_nrnb * gmx_restrict nrnb)
557 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
558 * just 0 for non-waters.
559 * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
560 * jnr indices corresponding to data put in the four positions in the SIMD register.
562 int i_shift_offset,i_coord_offset,outeriter,inneriter;
563 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
565 int j_coord_offsetA,j_coord_offsetB;
566 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
568 real *shiftvec,*fshift,*x,*f;
569 _fjsp_v2r8 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
571 _fjsp_v2r8 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
573 _fjsp_v2r8 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
575 _fjsp_v2r8 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
576 int vdwjidx0A,vdwjidx0B;
577 _fjsp_v2r8 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
578 _fjsp_v2r8 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
579 _fjsp_v2r8 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
580 _fjsp_v2r8 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
581 _fjsp_v2r8 velec,felec,velecsum,facel,crf,krf,krf2;
584 _fjsp_v2r8 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
587 _fjsp_v2r8 one_sixth = gmx_fjsp_set1_v2r8(1.0/6.0);
588 _fjsp_v2r8 one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
589 _fjsp_v2r8 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
592 _fjsp_v2r8 dummy_mask,cutoff_mask;
593 _fjsp_v2r8 one = gmx_fjsp_set1_v2r8(1.0);
594 _fjsp_v2r8 two = gmx_fjsp_set1_v2r8(2.0);
595 union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
602 jindex = nlist->jindex;
604 shiftidx = nlist->shift;
606 shiftvec = fr->shift_vec[0];
607 fshift = fr->fshift[0];
608 facel = gmx_fjsp_set1_v2r8(fr->epsfac);
609 charge = mdatoms->chargeA;
610 nvdwtype = fr->ntype;
612 vdwtype = mdatoms->typeA;
614 vftab = kernel_data->table_vdw->data;
615 vftabscale = gmx_fjsp_set1_v2r8(kernel_data->table_vdw->scale);
617 /* Setup water-specific parameters */
618 inr = nlist->iinr[0];
619 iq0 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+0]));
620 iq1 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
621 iq2 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
622 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
624 /* Avoid stupid compiler warnings */
632 /* Start outer loop over neighborlists */
633 for(iidx=0; iidx<nri; iidx++)
635 /* Load shift vector for this list */
636 i_shift_offset = DIM*shiftidx[iidx];
638 /* Load limits for loop over neighbors */
639 j_index_start = jindex[iidx];
640 j_index_end = jindex[iidx+1];
642 /* Get outer coordinate index */
644 i_coord_offset = DIM*inr;
646 /* Load i particle coords and add shift vector */
647 gmx_fjsp_load_shift_and_3rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
648 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
650 fix0 = _fjsp_setzero_v2r8();
651 fiy0 = _fjsp_setzero_v2r8();
652 fiz0 = _fjsp_setzero_v2r8();
653 fix1 = _fjsp_setzero_v2r8();
654 fiy1 = _fjsp_setzero_v2r8();
655 fiz1 = _fjsp_setzero_v2r8();
656 fix2 = _fjsp_setzero_v2r8();
657 fiy2 = _fjsp_setzero_v2r8();
658 fiz2 = _fjsp_setzero_v2r8();
660 /* Start inner kernel loop */
661 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
664 /* Get j neighbor index, and coordinate index */
667 j_coord_offsetA = DIM*jnrA;
668 j_coord_offsetB = DIM*jnrB;
670 /* load j atom coordinates */
671 gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
674 /* Calculate displacement vector */
675 dx00 = _fjsp_sub_v2r8(ix0,jx0);
676 dy00 = _fjsp_sub_v2r8(iy0,jy0);
677 dz00 = _fjsp_sub_v2r8(iz0,jz0);
678 dx10 = _fjsp_sub_v2r8(ix1,jx0);
679 dy10 = _fjsp_sub_v2r8(iy1,jy0);
680 dz10 = _fjsp_sub_v2r8(iz1,jz0);
681 dx20 = _fjsp_sub_v2r8(ix2,jx0);
682 dy20 = _fjsp_sub_v2r8(iy2,jy0);
683 dz20 = _fjsp_sub_v2r8(iz2,jz0);
685 /* Calculate squared distance and things based on it */
686 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
687 rsq10 = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
688 rsq20 = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
690 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
691 rinv10 = gmx_fjsp_invsqrt_v2r8(rsq10);
692 rinv20 = gmx_fjsp_invsqrt_v2r8(rsq20);
694 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
695 rinvsq10 = _fjsp_mul_v2r8(rinv10,rinv10);
696 rinvsq20 = _fjsp_mul_v2r8(rinv20,rinv20);
698 /* Load parameters for j particles */
699 jq0 = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
700 vdwjidx0A = 2*vdwtype[jnrA+0];
701 vdwjidx0B = 2*vdwtype[jnrB+0];
703 fjx0 = _fjsp_setzero_v2r8();
704 fjy0 = _fjsp_setzero_v2r8();
705 fjz0 = _fjsp_setzero_v2r8();
707 /**************************
708 * CALCULATE INTERACTIONS *
709 **************************/
711 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
713 /* Compute parameters for interactions between i and j atoms */
714 qq00 = _fjsp_mul_v2r8(iq0,jq0);
715 gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
716 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
718 /* Calculate table index by multiplying r with table scale and truncate to integer */
719 rt = _fjsp_mul_v2r8(r00,vftabscale);
720 itab_tmp = _fjsp_dtox_v2r8(rt);
721 vfeps = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
722 twovfeps = _fjsp_add_v2r8(vfeps,vfeps);
723 _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
728 /* COULOMB ELECTROSTATICS */
729 velec = _fjsp_mul_v2r8(qq00,rinv00);
730 felec = _fjsp_mul_v2r8(velec,rinvsq00);
732 /* CUBIC SPLINE TABLE DISPERSION */
733 Y = _fjsp_load_v2r8( vftab + vfconv.i[0] );
734 F = _fjsp_load_v2r8( vftab + vfconv.i[1] );
735 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
736 G = _fjsp_load_v2r8( vftab + vfconv.i[0] + 2 );
737 H = _fjsp_load_v2r8( vftab + vfconv.i[1] + 2 );
738 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
739 Fp = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
740 FF = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
741 fvdw6 = _fjsp_mul_v2r8(c6_00,FF);
743 /* CUBIC SPLINE TABLE REPULSION */
744 Y = _fjsp_load_v2r8( vftab + vfconv.i[0] + 4 );
745 F = _fjsp_load_v2r8( vftab + vfconv.i[1] + 4 );
746 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
747 G = _fjsp_load_v2r8( vftab + vfconv.i[0] + 6 );
748 H = _fjsp_load_v2r8( vftab + vfconv.i[1] + 6 );
749 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
750 Fp = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
751 FF = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
752 fvdw12 = _fjsp_mul_v2r8(c12_00,FF);
753 fvdw = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_add_v2r8(fvdw6,fvdw12),_fjsp_mul_v2r8(vftabscale,rinv00)));
755 fscal = _fjsp_add_v2r8(felec,fvdw);
757 /* Update vectorial force */
758 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
759 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
760 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
762 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
763 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
764 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
766 /**************************
767 * CALCULATE INTERACTIONS *
768 **************************/
770 /* Compute parameters for interactions between i and j atoms */
771 qq10 = _fjsp_mul_v2r8(iq1,jq0);
773 /* COULOMB ELECTROSTATICS */
774 velec = _fjsp_mul_v2r8(qq10,rinv10);
775 felec = _fjsp_mul_v2r8(velec,rinvsq10);
779 /* Update vectorial force */
780 fix1 = _fjsp_madd_v2r8(dx10,fscal,fix1);
781 fiy1 = _fjsp_madd_v2r8(dy10,fscal,fiy1);
782 fiz1 = _fjsp_madd_v2r8(dz10,fscal,fiz1);
784 fjx0 = _fjsp_madd_v2r8(dx10,fscal,fjx0);
785 fjy0 = _fjsp_madd_v2r8(dy10,fscal,fjy0);
786 fjz0 = _fjsp_madd_v2r8(dz10,fscal,fjz0);
788 /**************************
789 * CALCULATE INTERACTIONS *
790 **************************/
792 /* Compute parameters for interactions between i and j atoms */
793 qq20 = _fjsp_mul_v2r8(iq2,jq0);
795 /* COULOMB ELECTROSTATICS */
796 velec = _fjsp_mul_v2r8(qq20,rinv20);
797 felec = _fjsp_mul_v2r8(velec,rinvsq20);
801 /* Update vectorial force */
802 fix2 = _fjsp_madd_v2r8(dx20,fscal,fix2);
803 fiy2 = _fjsp_madd_v2r8(dy20,fscal,fiy2);
804 fiz2 = _fjsp_madd_v2r8(dz20,fscal,fiz2);
806 fjx0 = _fjsp_madd_v2r8(dx20,fscal,fjx0);
807 fjy0 = _fjsp_madd_v2r8(dy20,fscal,fjy0);
808 fjz0 = _fjsp_madd_v2r8(dz20,fscal,fjz0);
810 gmx_fjsp_decrement_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
812 /* Inner loop uses 120 flops */
819 j_coord_offsetA = DIM*jnrA;
821 /* load j atom coordinates */
822 gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
825 /* Calculate displacement vector */
826 dx00 = _fjsp_sub_v2r8(ix0,jx0);
827 dy00 = _fjsp_sub_v2r8(iy0,jy0);
828 dz00 = _fjsp_sub_v2r8(iz0,jz0);
829 dx10 = _fjsp_sub_v2r8(ix1,jx0);
830 dy10 = _fjsp_sub_v2r8(iy1,jy0);
831 dz10 = _fjsp_sub_v2r8(iz1,jz0);
832 dx20 = _fjsp_sub_v2r8(ix2,jx0);
833 dy20 = _fjsp_sub_v2r8(iy2,jy0);
834 dz20 = _fjsp_sub_v2r8(iz2,jz0);
836 /* Calculate squared distance and things based on it */
837 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
838 rsq10 = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
839 rsq20 = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
841 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
842 rinv10 = gmx_fjsp_invsqrt_v2r8(rsq10);
843 rinv20 = gmx_fjsp_invsqrt_v2r8(rsq20);
845 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
846 rinvsq10 = _fjsp_mul_v2r8(rinv10,rinv10);
847 rinvsq20 = _fjsp_mul_v2r8(rinv20,rinv20);
849 /* Load parameters for j particles */
850 jq0 = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
851 vdwjidx0A = 2*vdwtype[jnrA+0];
853 fjx0 = _fjsp_setzero_v2r8();
854 fjy0 = _fjsp_setzero_v2r8();
855 fjz0 = _fjsp_setzero_v2r8();
857 /**************************
858 * CALCULATE INTERACTIONS *
859 **************************/
861 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
863 /* Compute parameters for interactions between i and j atoms */
864 qq00 = _fjsp_mul_v2r8(iq0,jq0);
865 gmx_fjsp_load_1pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
867 /* Calculate table index by multiplying r with table scale and truncate to integer */
868 rt = _fjsp_mul_v2r8(r00,vftabscale);
869 itab_tmp = _fjsp_dtox_v2r8(rt);
870 vfeps = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
871 twovfeps = _fjsp_add_v2r8(vfeps,vfeps);
872 _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
877 /* COULOMB ELECTROSTATICS */
878 velec = _fjsp_mul_v2r8(qq00,rinv00);
879 felec = _fjsp_mul_v2r8(velec,rinvsq00);
881 /* CUBIC SPLINE TABLE DISPERSION */
882 Y = _fjsp_load_v2r8( vftab + vfconv.i[0] );
883 F = _fjsp_setzero_v2r8();
884 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
885 G = _fjsp_load_v2r8( vftab + vfconv.i[0] + 2 );
886 H = _fjsp_setzero_v2r8();
887 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
888 Fp = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
889 FF = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
890 fvdw6 = _fjsp_mul_v2r8(c6_00,FF);
892 /* CUBIC SPLINE TABLE REPULSION */
893 Y = _fjsp_load_v2r8( vftab + vfconv.i[0] + 4 );
894 F = _fjsp_setzero_v2r8();
895 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
896 G = _fjsp_load_v2r8( vftab + vfconv.i[0] + 6 );
897 H = _fjsp_setzero_v2r8();
898 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
899 Fp = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
900 FF = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
901 fvdw12 = _fjsp_mul_v2r8(c12_00,FF);
902 fvdw = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_add_v2r8(fvdw6,fvdw12),_fjsp_mul_v2r8(vftabscale,rinv00)));
904 fscal = _fjsp_add_v2r8(felec,fvdw);
906 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
908 /* Update vectorial force */
909 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
910 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
911 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
913 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
914 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
915 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
917 /**************************
918 * CALCULATE INTERACTIONS *
919 **************************/
921 /* Compute parameters for interactions between i and j atoms */
922 qq10 = _fjsp_mul_v2r8(iq1,jq0);
924 /* COULOMB ELECTROSTATICS */
925 velec = _fjsp_mul_v2r8(qq10,rinv10);
926 felec = _fjsp_mul_v2r8(velec,rinvsq10);
930 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
932 /* Update vectorial force */
933 fix1 = _fjsp_madd_v2r8(dx10,fscal,fix1);
934 fiy1 = _fjsp_madd_v2r8(dy10,fscal,fiy1);
935 fiz1 = _fjsp_madd_v2r8(dz10,fscal,fiz1);
937 fjx0 = _fjsp_madd_v2r8(dx10,fscal,fjx0);
938 fjy0 = _fjsp_madd_v2r8(dy10,fscal,fjy0);
939 fjz0 = _fjsp_madd_v2r8(dz10,fscal,fjz0);
941 /**************************
942 * CALCULATE INTERACTIONS *
943 **************************/
945 /* Compute parameters for interactions between i and j atoms */
946 qq20 = _fjsp_mul_v2r8(iq2,jq0);
948 /* COULOMB ELECTROSTATICS */
949 velec = _fjsp_mul_v2r8(qq20,rinv20);
950 felec = _fjsp_mul_v2r8(velec,rinvsq20);
954 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
956 /* Update vectorial force */
957 fix2 = _fjsp_madd_v2r8(dx20,fscal,fix2);
958 fiy2 = _fjsp_madd_v2r8(dy20,fscal,fiy2);
959 fiz2 = _fjsp_madd_v2r8(dz20,fscal,fiz2);
961 fjx0 = _fjsp_madd_v2r8(dx20,fscal,fjx0);
962 fjy0 = _fjsp_madd_v2r8(dy20,fscal,fjy0);
963 fjz0 = _fjsp_madd_v2r8(dz20,fscal,fjz0);
965 gmx_fjsp_decrement_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0);
967 /* Inner loop uses 120 flops */
970 /* End of innermost loop */
972 gmx_fjsp_update_iforce_3atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
973 f+i_coord_offset,fshift+i_shift_offset);
975 /* Increment number of inner iterations */
976 inneriter += j_index_end - j_index_start;
978 /* Outer loop uses 18 flops */
981 /* Increment number of outer iterations */
984 /* Update outer/inner flops */
986 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*120);