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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_ElecEw_VdwNone_GeomW3P1_VF_sparc64_hpc_ace_double
53 * Electrostatics interaction: Ewald
54 * VdW interaction: None
55 * Geometry: Water3-Particle
56 * Calculate force/pot: PotentialAndForce
59 nb_kernel_ElecEw_VdwNone_GeomW3P1_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;
84 _fjsp_v2r8 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
86 _fjsp_v2r8 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
87 int vdwjidx0A,vdwjidx0B;
88 _fjsp_v2r8 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
89 _fjsp_v2r8 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
90 _fjsp_v2r8 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
91 _fjsp_v2r8 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
92 _fjsp_v2r8 velec,felec,velecsum,facel,crf,krf,krf2;
94 _fjsp_v2r8 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
97 _fjsp_v2r8 dummy_mask,cutoff_mask;
98 _fjsp_v2r8 one = gmx_fjsp_set1_v2r8(1.0);
99 _fjsp_v2r8 two = gmx_fjsp_set1_v2r8(2.0);
100 union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
107 jindex = nlist->jindex;
109 shiftidx = nlist->shift;
111 shiftvec = fr->shift_vec[0];
112 fshift = fr->fshift[0];
113 facel = gmx_fjsp_set1_v2r8(fr->epsfac);
114 charge = mdatoms->chargeA;
116 sh_ewald = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
117 ewtab = fr->ic->tabq_coul_FDV0;
118 ewtabscale = gmx_fjsp_set1_v2r8(fr->ic->tabq_scale);
119 ewtabhalfspace = gmx_fjsp_set1_v2r8(0.5/fr->ic->tabq_scale);
121 /* Setup water-specific parameters */
122 inr = nlist->iinr[0];
123 iq0 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+0]));
124 iq1 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
125 iq2 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
127 /* Avoid stupid compiler warnings */
135 /* Start outer loop over neighborlists */
136 for(iidx=0; iidx<nri; iidx++)
138 /* Load shift vector for this list */
139 i_shift_offset = DIM*shiftidx[iidx];
141 /* Load limits for loop over neighbors */
142 j_index_start = jindex[iidx];
143 j_index_end = jindex[iidx+1];
145 /* Get outer coordinate index */
147 i_coord_offset = DIM*inr;
149 /* Load i particle coords and add shift vector */
150 gmx_fjsp_load_shift_and_3rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
151 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
153 fix0 = _fjsp_setzero_v2r8();
154 fiy0 = _fjsp_setzero_v2r8();
155 fiz0 = _fjsp_setzero_v2r8();
156 fix1 = _fjsp_setzero_v2r8();
157 fiy1 = _fjsp_setzero_v2r8();
158 fiz1 = _fjsp_setzero_v2r8();
159 fix2 = _fjsp_setzero_v2r8();
160 fiy2 = _fjsp_setzero_v2r8();
161 fiz2 = _fjsp_setzero_v2r8();
163 /* Reset potential sums */
164 velecsum = _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);
184 dx10 = _fjsp_sub_v2r8(ix1,jx0);
185 dy10 = _fjsp_sub_v2r8(iy1,jy0);
186 dz10 = _fjsp_sub_v2r8(iz1,jz0);
187 dx20 = _fjsp_sub_v2r8(ix2,jx0);
188 dy20 = _fjsp_sub_v2r8(iy2,jy0);
189 dz20 = _fjsp_sub_v2r8(iz2,jz0);
191 /* Calculate squared distance and things based on it */
192 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
193 rsq10 = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
194 rsq20 = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
196 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
197 rinv10 = gmx_fjsp_invsqrt_v2r8(rsq10);
198 rinv20 = gmx_fjsp_invsqrt_v2r8(rsq20);
200 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
201 rinvsq10 = _fjsp_mul_v2r8(rinv10,rinv10);
202 rinvsq20 = _fjsp_mul_v2r8(rinv20,rinv20);
204 /* Load parameters for j particles */
205 jq0 = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
207 fjx0 = _fjsp_setzero_v2r8();
208 fjy0 = _fjsp_setzero_v2r8();
209 fjz0 = _fjsp_setzero_v2r8();
211 /**************************
212 * CALCULATE INTERACTIONS *
213 **************************/
215 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
217 /* Compute parameters for interactions between i and j atoms */
218 qq00 = _fjsp_mul_v2r8(iq0,jq0);
220 /* EWALD ELECTROSTATICS */
222 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
223 ewrt = _fjsp_mul_v2r8(r00,ewtabscale);
224 itab_tmp = _fjsp_dtox_v2r8(ewrt);
225 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
226 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
228 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
229 ewtabD = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
230 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
231 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
232 ewtabFn = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
233 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
234 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
235 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
236 velec = _fjsp_mul_v2r8(qq00,_fjsp_sub_v2r8(rinv00,velec));
237 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq00,rinv00),_fjsp_sub_v2r8(rinvsq00,felec));
239 /* Update potential sum for this i atom from the interaction with this j atom. */
240 velecsum = _fjsp_add_v2r8(velecsum,velec);
244 /* Update vectorial force */
245 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
246 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
247 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
249 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
250 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
251 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
253 /**************************
254 * CALCULATE INTERACTIONS *
255 **************************/
257 r10 = _fjsp_mul_v2r8(rsq10,rinv10);
259 /* Compute parameters for interactions between i and j atoms */
260 qq10 = _fjsp_mul_v2r8(iq1,jq0);
262 /* EWALD ELECTROSTATICS */
264 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
265 ewrt = _fjsp_mul_v2r8(r10,ewtabscale);
266 itab_tmp = _fjsp_dtox_v2r8(ewrt);
267 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
268 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
270 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
271 ewtabD = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
272 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
273 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
274 ewtabFn = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
275 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
276 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
277 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
278 velec = _fjsp_mul_v2r8(qq10,_fjsp_sub_v2r8(rinv10,velec));
279 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,rinv10),_fjsp_sub_v2r8(rinvsq10,felec));
281 /* Update potential sum for this i atom from the interaction with this j atom. */
282 velecsum = _fjsp_add_v2r8(velecsum,velec);
286 /* Update vectorial force */
287 fix1 = _fjsp_madd_v2r8(dx10,fscal,fix1);
288 fiy1 = _fjsp_madd_v2r8(dy10,fscal,fiy1);
289 fiz1 = _fjsp_madd_v2r8(dz10,fscal,fiz1);
291 fjx0 = _fjsp_madd_v2r8(dx10,fscal,fjx0);
292 fjy0 = _fjsp_madd_v2r8(dy10,fscal,fjy0);
293 fjz0 = _fjsp_madd_v2r8(dz10,fscal,fjz0);
295 /**************************
296 * CALCULATE INTERACTIONS *
297 **************************/
299 r20 = _fjsp_mul_v2r8(rsq20,rinv20);
301 /* Compute parameters for interactions between i and j atoms */
302 qq20 = _fjsp_mul_v2r8(iq2,jq0);
304 /* EWALD ELECTROSTATICS */
306 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
307 ewrt = _fjsp_mul_v2r8(r20,ewtabscale);
308 itab_tmp = _fjsp_dtox_v2r8(ewrt);
309 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
310 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
312 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
313 ewtabD = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
314 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
315 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
316 ewtabFn = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
317 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
318 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
319 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
320 velec = _fjsp_mul_v2r8(qq20,_fjsp_sub_v2r8(rinv20,velec));
321 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,rinv20),_fjsp_sub_v2r8(rinvsq20,felec));
323 /* Update potential sum for this i atom from the interaction with this j atom. */
324 velecsum = _fjsp_add_v2r8(velecsum,velec);
328 /* Update vectorial force */
329 fix2 = _fjsp_madd_v2r8(dx20,fscal,fix2);
330 fiy2 = _fjsp_madd_v2r8(dy20,fscal,fiy2);
331 fiz2 = _fjsp_madd_v2r8(dz20,fscal,fiz2);
333 fjx0 = _fjsp_madd_v2r8(dx20,fscal,fjx0);
334 fjy0 = _fjsp_madd_v2r8(dy20,fscal,fjy0);
335 fjz0 = _fjsp_madd_v2r8(dz20,fscal,fjz0);
337 gmx_fjsp_decrement_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
339 /* Inner loop uses 135 flops */
346 j_coord_offsetA = DIM*jnrA;
348 /* load j atom coordinates */
349 gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
352 /* Calculate displacement vector */
353 dx00 = _fjsp_sub_v2r8(ix0,jx0);
354 dy00 = _fjsp_sub_v2r8(iy0,jy0);
355 dz00 = _fjsp_sub_v2r8(iz0,jz0);
356 dx10 = _fjsp_sub_v2r8(ix1,jx0);
357 dy10 = _fjsp_sub_v2r8(iy1,jy0);
358 dz10 = _fjsp_sub_v2r8(iz1,jz0);
359 dx20 = _fjsp_sub_v2r8(ix2,jx0);
360 dy20 = _fjsp_sub_v2r8(iy2,jy0);
361 dz20 = _fjsp_sub_v2r8(iz2,jz0);
363 /* Calculate squared distance and things based on it */
364 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
365 rsq10 = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
366 rsq20 = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
368 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
369 rinv10 = gmx_fjsp_invsqrt_v2r8(rsq10);
370 rinv20 = gmx_fjsp_invsqrt_v2r8(rsq20);
372 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
373 rinvsq10 = _fjsp_mul_v2r8(rinv10,rinv10);
374 rinvsq20 = _fjsp_mul_v2r8(rinv20,rinv20);
376 /* Load parameters for j particles */
377 jq0 = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
379 fjx0 = _fjsp_setzero_v2r8();
380 fjy0 = _fjsp_setzero_v2r8();
381 fjz0 = _fjsp_setzero_v2r8();
383 /**************************
384 * CALCULATE INTERACTIONS *
385 **************************/
387 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
389 /* Compute parameters for interactions between i and j atoms */
390 qq00 = _fjsp_mul_v2r8(iq0,jq0);
392 /* EWALD ELECTROSTATICS */
394 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
395 ewrt = _fjsp_mul_v2r8(r00,ewtabscale);
396 itab_tmp = _fjsp_dtox_v2r8(ewrt);
397 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
398 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
400 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
401 ewtabD = _fjsp_setzero_v2r8();
402 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
403 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
404 ewtabFn = _fjsp_setzero_v2r8();
405 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
406 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
407 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
408 velec = _fjsp_mul_v2r8(qq00,_fjsp_sub_v2r8(rinv00,velec));
409 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq00,rinv00),_fjsp_sub_v2r8(rinvsq00,felec));
411 /* Update potential sum for this i atom from the interaction with this j atom. */
412 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
413 velecsum = _fjsp_add_v2r8(velecsum,velec);
417 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
419 /* Update vectorial force */
420 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
421 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
422 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
424 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
425 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
426 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
428 /**************************
429 * CALCULATE INTERACTIONS *
430 **************************/
432 r10 = _fjsp_mul_v2r8(rsq10,rinv10);
434 /* Compute parameters for interactions between i and j atoms */
435 qq10 = _fjsp_mul_v2r8(iq1,jq0);
437 /* EWALD ELECTROSTATICS */
439 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
440 ewrt = _fjsp_mul_v2r8(r10,ewtabscale);
441 itab_tmp = _fjsp_dtox_v2r8(ewrt);
442 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
443 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
445 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
446 ewtabD = _fjsp_setzero_v2r8();
447 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
448 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
449 ewtabFn = _fjsp_setzero_v2r8();
450 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
451 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
452 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
453 velec = _fjsp_mul_v2r8(qq10,_fjsp_sub_v2r8(rinv10,velec));
454 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,rinv10),_fjsp_sub_v2r8(rinvsq10,felec));
456 /* Update potential sum for this i atom from the interaction with this j atom. */
457 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
458 velecsum = _fjsp_add_v2r8(velecsum,velec);
462 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
464 /* Update vectorial force */
465 fix1 = _fjsp_madd_v2r8(dx10,fscal,fix1);
466 fiy1 = _fjsp_madd_v2r8(dy10,fscal,fiy1);
467 fiz1 = _fjsp_madd_v2r8(dz10,fscal,fiz1);
469 fjx0 = _fjsp_madd_v2r8(dx10,fscal,fjx0);
470 fjy0 = _fjsp_madd_v2r8(dy10,fscal,fjy0);
471 fjz0 = _fjsp_madd_v2r8(dz10,fscal,fjz0);
473 /**************************
474 * CALCULATE INTERACTIONS *
475 **************************/
477 r20 = _fjsp_mul_v2r8(rsq20,rinv20);
479 /* Compute parameters for interactions between i and j atoms */
480 qq20 = _fjsp_mul_v2r8(iq2,jq0);
482 /* EWALD ELECTROSTATICS */
484 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
485 ewrt = _fjsp_mul_v2r8(r20,ewtabscale);
486 itab_tmp = _fjsp_dtox_v2r8(ewrt);
487 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
488 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
490 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
491 ewtabD = _fjsp_setzero_v2r8();
492 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
493 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
494 ewtabFn = _fjsp_setzero_v2r8();
495 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
496 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
497 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
498 velec = _fjsp_mul_v2r8(qq20,_fjsp_sub_v2r8(rinv20,velec));
499 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,rinv20),_fjsp_sub_v2r8(rinvsq20,felec));
501 /* Update potential sum for this i atom from the interaction with this j atom. */
502 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
503 velecsum = _fjsp_add_v2r8(velecsum,velec);
507 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
509 /* Update vectorial force */
510 fix2 = _fjsp_madd_v2r8(dx20,fscal,fix2);
511 fiy2 = _fjsp_madd_v2r8(dy20,fscal,fiy2);
512 fiz2 = _fjsp_madd_v2r8(dz20,fscal,fiz2);
514 fjx0 = _fjsp_madd_v2r8(dx20,fscal,fjx0);
515 fjy0 = _fjsp_madd_v2r8(dy20,fscal,fjy0);
516 fjz0 = _fjsp_madd_v2r8(dz20,fscal,fjz0);
518 gmx_fjsp_decrement_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0);
520 /* Inner loop uses 135 flops */
523 /* End of innermost loop */
525 gmx_fjsp_update_iforce_3atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
526 f+i_coord_offset,fshift+i_shift_offset);
529 /* Update potential energies */
530 gmx_fjsp_update_1pot_v2r8(velecsum,kernel_data->energygrp_elec+ggid);
532 /* Increment number of inner iterations */
533 inneriter += j_index_end - j_index_start;
535 /* Outer loop uses 19 flops */
538 /* Increment number of outer iterations */
541 /* Update outer/inner flops */
543 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3_VF,outeriter*19 + inneriter*135);
546 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwNone_GeomW3P1_F_sparc64_hpc_ace_double
547 * Electrostatics interaction: Ewald
548 * VdW interaction: None
549 * Geometry: Water3-Particle
550 * Calculate force/pot: Force
553 nb_kernel_ElecEw_VdwNone_GeomW3P1_F_sparc64_hpc_ace_double
554 (t_nblist * gmx_restrict nlist,
555 rvec * gmx_restrict xx,
556 rvec * gmx_restrict ff,
557 t_forcerec * gmx_restrict fr,
558 t_mdatoms * gmx_restrict mdatoms,
559 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
560 t_nrnb * gmx_restrict nrnb)
562 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
563 * just 0 for non-waters.
564 * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
565 * jnr indices corresponding to data put in the four positions in the SIMD register.
567 int i_shift_offset,i_coord_offset,outeriter,inneriter;
568 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
570 int j_coord_offsetA,j_coord_offsetB;
571 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
573 real *shiftvec,*fshift,*x,*f;
574 _fjsp_v2r8 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
576 _fjsp_v2r8 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
578 _fjsp_v2r8 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
580 _fjsp_v2r8 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
581 int vdwjidx0A,vdwjidx0B;
582 _fjsp_v2r8 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
583 _fjsp_v2r8 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
584 _fjsp_v2r8 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
585 _fjsp_v2r8 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
586 _fjsp_v2r8 velec,felec,velecsum,facel,crf,krf,krf2;
588 _fjsp_v2r8 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
591 _fjsp_v2r8 dummy_mask,cutoff_mask;
592 _fjsp_v2r8 one = gmx_fjsp_set1_v2r8(1.0);
593 _fjsp_v2r8 two = gmx_fjsp_set1_v2r8(2.0);
594 union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
601 jindex = nlist->jindex;
603 shiftidx = nlist->shift;
605 shiftvec = fr->shift_vec[0];
606 fshift = fr->fshift[0];
607 facel = gmx_fjsp_set1_v2r8(fr->epsfac);
608 charge = mdatoms->chargeA;
610 sh_ewald = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
611 ewtab = fr->ic->tabq_coul_F;
612 ewtabscale = gmx_fjsp_set1_v2r8(fr->ic->tabq_scale);
613 ewtabhalfspace = gmx_fjsp_set1_v2r8(0.5/fr->ic->tabq_scale);
615 /* Setup water-specific parameters */
616 inr = nlist->iinr[0];
617 iq0 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+0]));
618 iq1 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
619 iq2 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
621 /* Avoid stupid compiler warnings */
629 /* Start outer loop over neighborlists */
630 for(iidx=0; iidx<nri; iidx++)
632 /* Load shift vector for this list */
633 i_shift_offset = DIM*shiftidx[iidx];
635 /* Load limits for loop over neighbors */
636 j_index_start = jindex[iidx];
637 j_index_end = jindex[iidx+1];
639 /* Get outer coordinate index */
641 i_coord_offset = DIM*inr;
643 /* Load i particle coords and add shift vector */
644 gmx_fjsp_load_shift_and_3rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
645 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
647 fix0 = _fjsp_setzero_v2r8();
648 fiy0 = _fjsp_setzero_v2r8();
649 fiz0 = _fjsp_setzero_v2r8();
650 fix1 = _fjsp_setzero_v2r8();
651 fiy1 = _fjsp_setzero_v2r8();
652 fiz1 = _fjsp_setzero_v2r8();
653 fix2 = _fjsp_setzero_v2r8();
654 fiy2 = _fjsp_setzero_v2r8();
655 fiz2 = _fjsp_setzero_v2r8();
657 /* Start inner kernel loop */
658 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
661 /* Get j neighbor index, and coordinate index */
664 j_coord_offsetA = DIM*jnrA;
665 j_coord_offsetB = DIM*jnrB;
667 /* load j atom coordinates */
668 gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
671 /* Calculate displacement vector */
672 dx00 = _fjsp_sub_v2r8(ix0,jx0);
673 dy00 = _fjsp_sub_v2r8(iy0,jy0);
674 dz00 = _fjsp_sub_v2r8(iz0,jz0);
675 dx10 = _fjsp_sub_v2r8(ix1,jx0);
676 dy10 = _fjsp_sub_v2r8(iy1,jy0);
677 dz10 = _fjsp_sub_v2r8(iz1,jz0);
678 dx20 = _fjsp_sub_v2r8(ix2,jx0);
679 dy20 = _fjsp_sub_v2r8(iy2,jy0);
680 dz20 = _fjsp_sub_v2r8(iz2,jz0);
682 /* Calculate squared distance and things based on it */
683 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
684 rsq10 = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
685 rsq20 = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
687 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
688 rinv10 = gmx_fjsp_invsqrt_v2r8(rsq10);
689 rinv20 = gmx_fjsp_invsqrt_v2r8(rsq20);
691 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
692 rinvsq10 = _fjsp_mul_v2r8(rinv10,rinv10);
693 rinvsq20 = _fjsp_mul_v2r8(rinv20,rinv20);
695 /* Load parameters for j particles */
696 jq0 = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
698 fjx0 = _fjsp_setzero_v2r8();
699 fjy0 = _fjsp_setzero_v2r8();
700 fjz0 = _fjsp_setzero_v2r8();
702 /**************************
703 * CALCULATE INTERACTIONS *
704 **************************/
706 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
708 /* Compute parameters for interactions between i and j atoms */
709 qq00 = _fjsp_mul_v2r8(iq0,jq0);
711 /* EWALD ELECTROSTATICS */
713 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
714 ewrt = _fjsp_mul_v2r8(r00,ewtabscale);
715 itab_tmp = _fjsp_dtox_v2r8(ewrt);
716 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
717 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
719 gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
721 felec = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
722 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq00,rinv00),_fjsp_sub_v2r8(rinvsq00,felec));
726 /* Update vectorial force */
727 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
728 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
729 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
731 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
732 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
733 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
735 /**************************
736 * CALCULATE INTERACTIONS *
737 **************************/
739 r10 = _fjsp_mul_v2r8(rsq10,rinv10);
741 /* Compute parameters for interactions between i and j atoms */
742 qq10 = _fjsp_mul_v2r8(iq1,jq0);
744 /* EWALD ELECTROSTATICS */
746 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
747 ewrt = _fjsp_mul_v2r8(r10,ewtabscale);
748 itab_tmp = _fjsp_dtox_v2r8(ewrt);
749 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
750 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
752 gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
754 felec = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
755 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,rinv10),_fjsp_sub_v2r8(rinvsq10,felec));
759 /* Update vectorial force */
760 fix1 = _fjsp_madd_v2r8(dx10,fscal,fix1);
761 fiy1 = _fjsp_madd_v2r8(dy10,fscal,fiy1);
762 fiz1 = _fjsp_madd_v2r8(dz10,fscal,fiz1);
764 fjx0 = _fjsp_madd_v2r8(dx10,fscal,fjx0);
765 fjy0 = _fjsp_madd_v2r8(dy10,fscal,fjy0);
766 fjz0 = _fjsp_madd_v2r8(dz10,fscal,fjz0);
768 /**************************
769 * CALCULATE INTERACTIONS *
770 **************************/
772 r20 = _fjsp_mul_v2r8(rsq20,rinv20);
774 /* Compute parameters for interactions between i and j atoms */
775 qq20 = _fjsp_mul_v2r8(iq2,jq0);
777 /* EWALD ELECTROSTATICS */
779 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
780 ewrt = _fjsp_mul_v2r8(r20,ewtabscale);
781 itab_tmp = _fjsp_dtox_v2r8(ewrt);
782 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
783 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
785 gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
787 felec = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
788 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,rinv20),_fjsp_sub_v2r8(rinvsq20,felec));
792 /* Update vectorial force */
793 fix2 = _fjsp_madd_v2r8(dx20,fscal,fix2);
794 fiy2 = _fjsp_madd_v2r8(dy20,fscal,fiy2);
795 fiz2 = _fjsp_madd_v2r8(dz20,fscal,fiz2);
797 fjx0 = _fjsp_madd_v2r8(dx20,fscal,fjx0);
798 fjy0 = _fjsp_madd_v2r8(dy20,fscal,fjy0);
799 fjz0 = _fjsp_madd_v2r8(dz20,fscal,fjz0);
801 gmx_fjsp_decrement_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
803 /* Inner loop uses 120 flops */
810 j_coord_offsetA = DIM*jnrA;
812 /* load j atom coordinates */
813 gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
816 /* Calculate displacement vector */
817 dx00 = _fjsp_sub_v2r8(ix0,jx0);
818 dy00 = _fjsp_sub_v2r8(iy0,jy0);
819 dz00 = _fjsp_sub_v2r8(iz0,jz0);
820 dx10 = _fjsp_sub_v2r8(ix1,jx0);
821 dy10 = _fjsp_sub_v2r8(iy1,jy0);
822 dz10 = _fjsp_sub_v2r8(iz1,jz0);
823 dx20 = _fjsp_sub_v2r8(ix2,jx0);
824 dy20 = _fjsp_sub_v2r8(iy2,jy0);
825 dz20 = _fjsp_sub_v2r8(iz2,jz0);
827 /* Calculate squared distance and things based on it */
828 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
829 rsq10 = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
830 rsq20 = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
832 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
833 rinv10 = gmx_fjsp_invsqrt_v2r8(rsq10);
834 rinv20 = gmx_fjsp_invsqrt_v2r8(rsq20);
836 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
837 rinvsq10 = _fjsp_mul_v2r8(rinv10,rinv10);
838 rinvsq20 = _fjsp_mul_v2r8(rinv20,rinv20);
840 /* Load parameters for j particles */
841 jq0 = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
843 fjx0 = _fjsp_setzero_v2r8();
844 fjy0 = _fjsp_setzero_v2r8();
845 fjz0 = _fjsp_setzero_v2r8();
847 /**************************
848 * CALCULATE INTERACTIONS *
849 **************************/
851 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
853 /* Compute parameters for interactions between i and j atoms */
854 qq00 = _fjsp_mul_v2r8(iq0,jq0);
856 /* EWALD ELECTROSTATICS */
858 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
859 ewrt = _fjsp_mul_v2r8(r00,ewtabscale);
860 itab_tmp = _fjsp_dtox_v2r8(ewrt);
861 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
862 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
864 gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
865 felec = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
866 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq00,rinv00),_fjsp_sub_v2r8(rinvsq00,felec));
870 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
872 /* Update vectorial force */
873 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
874 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
875 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
877 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
878 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
879 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
881 /**************************
882 * CALCULATE INTERACTIONS *
883 **************************/
885 r10 = _fjsp_mul_v2r8(rsq10,rinv10);
887 /* Compute parameters for interactions between i and j atoms */
888 qq10 = _fjsp_mul_v2r8(iq1,jq0);
890 /* EWALD ELECTROSTATICS */
892 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
893 ewrt = _fjsp_mul_v2r8(r10,ewtabscale);
894 itab_tmp = _fjsp_dtox_v2r8(ewrt);
895 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
896 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
898 gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
899 felec = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
900 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,rinv10),_fjsp_sub_v2r8(rinvsq10,felec));
904 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
906 /* Update vectorial force */
907 fix1 = _fjsp_madd_v2r8(dx10,fscal,fix1);
908 fiy1 = _fjsp_madd_v2r8(dy10,fscal,fiy1);
909 fiz1 = _fjsp_madd_v2r8(dz10,fscal,fiz1);
911 fjx0 = _fjsp_madd_v2r8(dx10,fscal,fjx0);
912 fjy0 = _fjsp_madd_v2r8(dy10,fscal,fjy0);
913 fjz0 = _fjsp_madd_v2r8(dz10,fscal,fjz0);
915 /**************************
916 * CALCULATE INTERACTIONS *
917 **************************/
919 r20 = _fjsp_mul_v2r8(rsq20,rinv20);
921 /* Compute parameters for interactions between i and j atoms */
922 qq20 = _fjsp_mul_v2r8(iq2,jq0);
924 /* EWALD ELECTROSTATICS */
926 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
927 ewrt = _fjsp_mul_v2r8(r20,ewtabscale);
928 itab_tmp = _fjsp_dtox_v2r8(ewrt);
929 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
930 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
932 gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
933 felec = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
934 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,rinv20),_fjsp_sub_v2r8(rinvsq20,felec));
938 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
940 /* Update vectorial force */
941 fix2 = _fjsp_madd_v2r8(dx20,fscal,fix2);
942 fiy2 = _fjsp_madd_v2r8(dy20,fscal,fiy2);
943 fiz2 = _fjsp_madd_v2r8(dz20,fscal,fiz2);
945 fjx0 = _fjsp_madd_v2r8(dx20,fscal,fjx0);
946 fjy0 = _fjsp_madd_v2r8(dy20,fscal,fjy0);
947 fjz0 = _fjsp_madd_v2r8(dz20,fscal,fjz0);
949 gmx_fjsp_decrement_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0);
951 /* Inner loop uses 120 flops */
954 /* End of innermost loop */
956 gmx_fjsp_update_iforce_3atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
957 f+i_coord_offset,fshift+i_shift_offset);
959 /* Increment number of inner iterations */
960 inneriter += j_index_end - j_index_start;
962 /* Outer loop uses 18 flops */
965 /* Increment number of outer iterations */
968 /* Update outer/inner flops */
970 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3_F,outeriter*18 + inneriter*120);