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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_ElecRFCut_VdwCSTab_GeomW3P1_VF_sparc64_hpc_ace_double
53 * Electrostatics interaction: ReactionField
54 * VdW interaction: CubicSplineTable
55 * Geometry: Water3-Particle
56 * Calculate force/pot: PotentialAndForce
59 nb_kernel_ElecRFCut_VdwCSTab_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;
95 _fjsp_v2r8 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
98 _fjsp_v2r8 one_sixth = gmx_fjsp_set1_v2r8(1.0/6.0);
99 _fjsp_v2r8 one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
100 _fjsp_v2r8 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
103 _fjsp_v2r8 dummy_mask,cutoff_mask;
104 _fjsp_v2r8 one = gmx_fjsp_set1_v2r8(1.0);
105 _fjsp_v2r8 two = gmx_fjsp_set1_v2r8(2.0);
106 union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
113 jindex = nlist->jindex;
115 shiftidx = nlist->shift;
117 shiftvec = fr->shift_vec[0];
118 fshift = fr->fshift[0];
119 facel = gmx_fjsp_set1_v2r8(fr->epsfac);
120 charge = mdatoms->chargeA;
121 krf = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
122 krf2 = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
123 crf = gmx_fjsp_set1_v2r8(fr->ic->c_rf);
124 nvdwtype = fr->ntype;
126 vdwtype = mdatoms->typeA;
128 vftab = kernel_data->table_vdw->data;
129 vftabscale = gmx_fjsp_set1_v2r8(kernel_data->table_vdw->scale);
131 /* Setup water-specific parameters */
132 inr = nlist->iinr[0];
133 iq0 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+0]));
134 iq1 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
135 iq2 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
136 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
138 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
139 rcutoff_scalar = fr->rcoulomb;
140 rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
141 rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
143 /* Avoid stupid compiler warnings */
151 /* Start outer loop over neighborlists */
152 for(iidx=0; iidx<nri; iidx++)
154 /* Load shift vector for this list */
155 i_shift_offset = DIM*shiftidx[iidx];
157 /* Load limits for loop over neighbors */
158 j_index_start = jindex[iidx];
159 j_index_end = jindex[iidx+1];
161 /* Get outer coordinate index */
163 i_coord_offset = DIM*inr;
165 /* Load i particle coords and add shift vector */
166 gmx_fjsp_load_shift_and_3rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
167 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
169 fix0 = _fjsp_setzero_v2r8();
170 fiy0 = _fjsp_setzero_v2r8();
171 fiz0 = _fjsp_setzero_v2r8();
172 fix1 = _fjsp_setzero_v2r8();
173 fiy1 = _fjsp_setzero_v2r8();
174 fiz1 = _fjsp_setzero_v2r8();
175 fix2 = _fjsp_setzero_v2r8();
176 fiy2 = _fjsp_setzero_v2r8();
177 fiz2 = _fjsp_setzero_v2r8();
179 /* Reset potential sums */
180 velecsum = _fjsp_setzero_v2r8();
181 vvdwsum = _fjsp_setzero_v2r8();
183 /* Start inner kernel loop */
184 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
187 /* Get j neighbor index, and coordinate index */
190 j_coord_offsetA = DIM*jnrA;
191 j_coord_offsetB = DIM*jnrB;
193 /* load j atom coordinates */
194 gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
197 /* Calculate displacement vector */
198 dx00 = _fjsp_sub_v2r8(ix0,jx0);
199 dy00 = _fjsp_sub_v2r8(iy0,jy0);
200 dz00 = _fjsp_sub_v2r8(iz0,jz0);
201 dx10 = _fjsp_sub_v2r8(ix1,jx0);
202 dy10 = _fjsp_sub_v2r8(iy1,jy0);
203 dz10 = _fjsp_sub_v2r8(iz1,jz0);
204 dx20 = _fjsp_sub_v2r8(ix2,jx0);
205 dy20 = _fjsp_sub_v2r8(iy2,jy0);
206 dz20 = _fjsp_sub_v2r8(iz2,jz0);
208 /* Calculate squared distance and things based on it */
209 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
210 rsq10 = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
211 rsq20 = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
213 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
214 rinv10 = gmx_fjsp_invsqrt_v2r8(rsq10);
215 rinv20 = gmx_fjsp_invsqrt_v2r8(rsq20);
217 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
218 rinvsq10 = _fjsp_mul_v2r8(rinv10,rinv10);
219 rinvsq20 = _fjsp_mul_v2r8(rinv20,rinv20);
221 /* Load parameters for j particles */
222 jq0 = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
223 vdwjidx0A = 2*vdwtype[jnrA+0];
224 vdwjidx0B = 2*vdwtype[jnrB+0];
226 fjx0 = _fjsp_setzero_v2r8();
227 fjy0 = _fjsp_setzero_v2r8();
228 fjz0 = _fjsp_setzero_v2r8();
230 /**************************
231 * CALCULATE INTERACTIONS *
232 **************************/
234 if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
237 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
239 /* Compute parameters for interactions between i and j atoms */
240 qq00 = _fjsp_mul_v2r8(iq0,jq0);
241 gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
242 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
244 /* Calculate table index by multiplying r with table scale and truncate to integer */
245 rt = _fjsp_mul_v2r8(r00,vftabscale);
246 itab_tmp = _fjsp_dtox_v2r8(rt);
247 vfeps = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
248 twovfeps = _fjsp_add_v2r8(vfeps,vfeps);
249 _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
254 /* REACTION-FIELD ELECTROSTATICS */
255 velec = _fjsp_mul_v2r8(qq00,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq00,rinv00),crf));
256 felec = _fjsp_mul_v2r8(qq00,_fjsp_msub_v2r8(rinv00,rinvsq00,krf2));
258 /* CUBIC SPLINE TABLE DISPERSION */
259 Y = _fjsp_load_v2r8( vftab + vfconv.i[0] );
260 F = _fjsp_load_v2r8( vftab + vfconv.i[1] );
261 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
262 G = _fjsp_load_v2r8( vftab + vfconv.i[0] + 2 );
263 H = _fjsp_load_v2r8( vftab + vfconv.i[1] + 2 );
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 vvdw6 = _fjsp_mul_v2r8(c6_00,VV);
268 FF = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
269 fvdw6 = _fjsp_mul_v2r8(c6_00,FF);
271 /* CUBIC SPLINE TABLE REPULSION */
272 Y = _fjsp_load_v2r8( vftab + vfconv.i[0] + 4 );
273 F = _fjsp_load_v2r8( vftab + vfconv.i[1] + 4 );
274 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
275 G = _fjsp_load_v2r8( vftab + vfconv.i[0] + 6 );
276 H = _fjsp_load_v2r8( vftab + vfconv.i[1] + 6 );
277 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
278 Fp = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
279 VV = _fjsp_madd_v2r8(vfeps,Fp,Y);
280 vvdw12 = _fjsp_mul_v2r8(c12_00,VV);
281 FF = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
282 fvdw12 = _fjsp_mul_v2r8(c12_00,FF);
283 vvdw = _fjsp_add_v2r8(vvdw12,vvdw6);
284 fvdw = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_add_v2r8(fvdw6,fvdw12),_fjsp_mul_v2r8(vftabscale,rinv00)));
286 cutoff_mask = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
288 /* Update potential sum for this i atom from the interaction with this j atom. */
289 velec = _fjsp_and_v2r8(velec,cutoff_mask);
290 velecsum = _fjsp_add_v2r8(velecsum,velec);
291 vvdw = _fjsp_and_v2r8(vvdw,cutoff_mask);
292 vvdwsum = _fjsp_add_v2r8(vvdwsum,vvdw);
294 fscal = _fjsp_add_v2r8(felec,fvdw);
296 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
298 /* Update vectorial force */
299 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
300 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
301 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
303 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
304 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
305 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
309 /**************************
310 * CALCULATE INTERACTIONS *
311 **************************/
313 if (gmx_fjsp_any_lt_v2r8(rsq10,rcutoff2))
316 /* Compute parameters for interactions between i and j atoms */
317 qq10 = _fjsp_mul_v2r8(iq1,jq0);
319 /* REACTION-FIELD ELECTROSTATICS */
320 velec = _fjsp_mul_v2r8(qq10,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq10,rinv10),crf));
321 felec = _fjsp_mul_v2r8(qq10,_fjsp_msub_v2r8(rinv10,rinvsq10,krf2));
323 cutoff_mask = _fjsp_cmplt_v2r8(rsq10,rcutoff2);
325 /* Update potential sum for this i atom from the interaction with this j atom. */
326 velec = _fjsp_and_v2r8(velec,cutoff_mask);
327 velecsum = _fjsp_add_v2r8(velecsum,velec);
331 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
333 /* Update vectorial force */
334 fix1 = _fjsp_madd_v2r8(dx10,fscal,fix1);
335 fiy1 = _fjsp_madd_v2r8(dy10,fscal,fiy1);
336 fiz1 = _fjsp_madd_v2r8(dz10,fscal,fiz1);
338 fjx0 = _fjsp_madd_v2r8(dx10,fscal,fjx0);
339 fjy0 = _fjsp_madd_v2r8(dy10,fscal,fjy0);
340 fjz0 = _fjsp_madd_v2r8(dz10,fscal,fjz0);
344 /**************************
345 * CALCULATE INTERACTIONS *
346 **************************/
348 if (gmx_fjsp_any_lt_v2r8(rsq20,rcutoff2))
351 /* Compute parameters for interactions between i and j atoms */
352 qq20 = _fjsp_mul_v2r8(iq2,jq0);
354 /* REACTION-FIELD ELECTROSTATICS */
355 velec = _fjsp_mul_v2r8(qq20,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq20,rinv20),crf));
356 felec = _fjsp_mul_v2r8(qq20,_fjsp_msub_v2r8(rinv20,rinvsq20,krf2));
358 cutoff_mask = _fjsp_cmplt_v2r8(rsq20,rcutoff2);
360 /* Update potential sum for this i atom from the interaction with this j atom. */
361 velec = _fjsp_and_v2r8(velec,cutoff_mask);
362 velecsum = _fjsp_add_v2r8(velecsum,velec);
366 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
368 /* Update vectorial force */
369 fix2 = _fjsp_madd_v2r8(dx20,fscal,fix2);
370 fiy2 = _fjsp_madd_v2r8(dy20,fscal,fiy2);
371 fiz2 = _fjsp_madd_v2r8(dz20,fscal,fiz2);
373 fjx0 = _fjsp_madd_v2r8(dx20,fscal,fjx0);
374 fjy0 = _fjsp_madd_v2r8(dy20,fscal,fjy0);
375 fjz0 = _fjsp_madd_v2r8(dz20,fscal,fjz0);
379 gmx_fjsp_decrement_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
381 /* Inner loop uses 156 flops */
388 j_coord_offsetA = DIM*jnrA;
390 /* load j atom coordinates */
391 gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
394 /* Calculate displacement vector */
395 dx00 = _fjsp_sub_v2r8(ix0,jx0);
396 dy00 = _fjsp_sub_v2r8(iy0,jy0);
397 dz00 = _fjsp_sub_v2r8(iz0,jz0);
398 dx10 = _fjsp_sub_v2r8(ix1,jx0);
399 dy10 = _fjsp_sub_v2r8(iy1,jy0);
400 dz10 = _fjsp_sub_v2r8(iz1,jz0);
401 dx20 = _fjsp_sub_v2r8(ix2,jx0);
402 dy20 = _fjsp_sub_v2r8(iy2,jy0);
403 dz20 = _fjsp_sub_v2r8(iz2,jz0);
405 /* Calculate squared distance and things based on it */
406 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
407 rsq10 = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
408 rsq20 = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
410 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
411 rinv10 = gmx_fjsp_invsqrt_v2r8(rsq10);
412 rinv20 = gmx_fjsp_invsqrt_v2r8(rsq20);
414 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
415 rinvsq10 = _fjsp_mul_v2r8(rinv10,rinv10);
416 rinvsq20 = _fjsp_mul_v2r8(rinv20,rinv20);
418 /* Load parameters for j particles */
419 jq0 = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
420 vdwjidx0A = 2*vdwtype[jnrA+0];
422 fjx0 = _fjsp_setzero_v2r8();
423 fjy0 = _fjsp_setzero_v2r8();
424 fjz0 = _fjsp_setzero_v2r8();
426 /**************************
427 * CALCULATE INTERACTIONS *
428 **************************/
430 if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
433 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
435 /* Compute parameters for interactions between i and j atoms */
436 qq00 = _fjsp_mul_v2r8(iq0,jq0);
437 gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
438 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
440 /* Calculate table index by multiplying r with table scale and truncate to integer */
441 rt = _fjsp_mul_v2r8(r00,vftabscale);
442 itab_tmp = _fjsp_dtox_v2r8(rt);
443 vfeps = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
444 twovfeps = _fjsp_add_v2r8(vfeps,vfeps);
445 _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
450 /* REACTION-FIELD ELECTROSTATICS */
451 velec = _fjsp_mul_v2r8(qq00,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq00,rinv00),crf));
452 felec = _fjsp_mul_v2r8(qq00,_fjsp_msub_v2r8(rinv00,rinvsq00,krf2));
454 /* CUBIC SPLINE TABLE DISPERSION */
455 Y = _fjsp_load_v2r8( vftab + vfconv.i[0] );
456 F = _fjsp_setzero_v2r8();
457 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
458 G = _fjsp_load_v2r8( vftab + vfconv.i[0] + 2 );
459 H = _fjsp_setzero_v2r8();
460 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
461 Fp = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
462 VV = _fjsp_madd_v2r8(vfeps,Fp,Y);
463 vvdw6 = _fjsp_mul_v2r8(c6_00,VV);
464 FF = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
465 fvdw6 = _fjsp_mul_v2r8(c6_00,FF);
467 /* CUBIC SPLINE TABLE REPULSION */
468 Y = _fjsp_load_v2r8( vftab + vfconv.i[0] + 4 );
469 F = _fjsp_setzero_v2r8();
470 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
471 G = _fjsp_load_v2r8( vftab + vfconv.i[0] + 6 );
472 H = _fjsp_setzero_v2r8();
473 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
474 Fp = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
475 VV = _fjsp_madd_v2r8(vfeps,Fp,Y);
476 vvdw12 = _fjsp_mul_v2r8(c12_00,VV);
477 FF = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
478 fvdw12 = _fjsp_mul_v2r8(c12_00,FF);
479 vvdw = _fjsp_add_v2r8(vvdw12,vvdw6);
480 fvdw = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_add_v2r8(fvdw6,fvdw12),_fjsp_mul_v2r8(vftabscale,rinv00)));
482 cutoff_mask = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
484 /* Update potential sum for this i atom from the interaction with this j atom. */
485 velec = _fjsp_and_v2r8(velec,cutoff_mask);
486 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
487 velecsum = _fjsp_add_v2r8(velecsum,velec);
488 vvdw = _fjsp_and_v2r8(vvdw,cutoff_mask);
489 vvdw = _fjsp_unpacklo_v2r8(vvdw,_fjsp_setzero_v2r8());
490 vvdwsum = _fjsp_add_v2r8(vvdwsum,vvdw);
492 fscal = _fjsp_add_v2r8(felec,fvdw);
494 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
496 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
498 /* Update vectorial force */
499 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
500 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
501 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
503 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
504 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
505 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
509 /**************************
510 * CALCULATE INTERACTIONS *
511 **************************/
513 if (gmx_fjsp_any_lt_v2r8(rsq10,rcutoff2))
516 /* Compute parameters for interactions between i and j atoms */
517 qq10 = _fjsp_mul_v2r8(iq1,jq0);
519 /* REACTION-FIELD ELECTROSTATICS */
520 velec = _fjsp_mul_v2r8(qq10,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq10,rinv10),crf));
521 felec = _fjsp_mul_v2r8(qq10,_fjsp_msub_v2r8(rinv10,rinvsq10,krf2));
523 cutoff_mask = _fjsp_cmplt_v2r8(rsq10,rcutoff2);
525 /* Update potential sum for this i atom from the interaction with this j atom. */
526 velec = _fjsp_and_v2r8(velec,cutoff_mask);
527 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
528 velecsum = _fjsp_add_v2r8(velecsum,velec);
532 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
534 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
536 /* Update vectorial force */
537 fix1 = _fjsp_madd_v2r8(dx10,fscal,fix1);
538 fiy1 = _fjsp_madd_v2r8(dy10,fscal,fiy1);
539 fiz1 = _fjsp_madd_v2r8(dz10,fscal,fiz1);
541 fjx0 = _fjsp_madd_v2r8(dx10,fscal,fjx0);
542 fjy0 = _fjsp_madd_v2r8(dy10,fscal,fjy0);
543 fjz0 = _fjsp_madd_v2r8(dz10,fscal,fjz0);
547 /**************************
548 * CALCULATE INTERACTIONS *
549 **************************/
551 if (gmx_fjsp_any_lt_v2r8(rsq20,rcutoff2))
554 /* Compute parameters for interactions between i and j atoms */
555 qq20 = _fjsp_mul_v2r8(iq2,jq0);
557 /* REACTION-FIELD ELECTROSTATICS */
558 velec = _fjsp_mul_v2r8(qq20,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq20,rinv20),crf));
559 felec = _fjsp_mul_v2r8(qq20,_fjsp_msub_v2r8(rinv20,rinvsq20,krf2));
561 cutoff_mask = _fjsp_cmplt_v2r8(rsq20,rcutoff2);
563 /* Update potential sum for this i atom from the interaction with this j atom. */
564 velec = _fjsp_and_v2r8(velec,cutoff_mask);
565 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
566 velecsum = _fjsp_add_v2r8(velecsum,velec);
570 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
572 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
574 /* Update vectorial force */
575 fix2 = _fjsp_madd_v2r8(dx20,fscal,fix2);
576 fiy2 = _fjsp_madd_v2r8(dy20,fscal,fiy2);
577 fiz2 = _fjsp_madd_v2r8(dz20,fscal,fiz2);
579 fjx0 = _fjsp_madd_v2r8(dx20,fscal,fjx0);
580 fjy0 = _fjsp_madd_v2r8(dy20,fscal,fjy0);
581 fjz0 = _fjsp_madd_v2r8(dz20,fscal,fjz0);
585 gmx_fjsp_decrement_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0);
587 /* Inner loop uses 156 flops */
590 /* End of innermost loop */
592 gmx_fjsp_update_iforce_3atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
593 f+i_coord_offset,fshift+i_shift_offset);
596 /* Update potential energies */
597 gmx_fjsp_update_1pot_v2r8(velecsum,kernel_data->energygrp_elec+ggid);
598 gmx_fjsp_update_1pot_v2r8(vvdwsum,kernel_data->energygrp_vdw+ggid);
600 /* Increment number of inner iterations */
601 inneriter += j_index_end - j_index_start;
603 /* Outer loop uses 20 flops */
606 /* Increment number of outer iterations */
609 /* Update outer/inner flops */
611 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*156);
614 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwCSTab_GeomW3P1_F_sparc64_hpc_ace_double
615 * Electrostatics interaction: ReactionField
616 * VdW interaction: CubicSplineTable
617 * Geometry: Water3-Particle
618 * Calculate force/pot: Force
621 nb_kernel_ElecRFCut_VdwCSTab_GeomW3P1_F_sparc64_hpc_ace_double
622 (t_nblist * gmx_restrict nlist,
623 rvec * gmx_restrict xx,
624 rvec * gmx_restrict ff,
625 t_forcerec * gmx_restrict fr,
626 t_mdatoms * gmx_restrict mdatoms,
627 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
628 t_nrnb * gmx_restrict nrnb)
630 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
631 * just 0 for non-waters.
632 * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
633 * jnr indices corresponding to data put in the four positions in the SIMD register.
635 int i_shift_offset,i_coord_offset,outeriter,inneriter;
636 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
638 int j_coord_offsetA,j_coord_offsetB;
639 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
641 real *shiftvec,*fshift,*x,*f;
642 _fjsp_v2r8 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
644 _fjsp_v2r8 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
646 _fjsp_v2r8 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
648 _fjsp_v2r8 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
649 int vdwjidx0A,vdwjidx0B;
650 _fjsp_v2r8 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
651 _fjsp_v2r8 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
652 _fjsp_v2r8 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
653 _fjsp_v2r8 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
654 _fjsp_v2r8 velec,felec,velecsum,facel,crf,krf,krf2;
657 _fjsp_v2r8 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
660 _fjsp_v2r8 one_sixth = gmx_fjsp_set1_v2r8(1.0/6.0);
661 _fjsp_v2r8 one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
662 _fjsp_v2r8 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
665 _fjsp_v2r8 dummy_mask,cutoff_mask;
666 _fjsp_v2r8 one = gmx_fjsp_set1_v2r8(1.0);
667 _fjsp_v2r8 two = gmx_fjsp_set1_v2r8(2.0);
668 union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
675 jindex = nlist->jindex;
677 shiftidx = nlist->shift;
679 shiftvec = fr->shift_vec[0];
680 fshift = fr->fshift[0];
681 facel = gmx_fjsp_set1_v2r8(fr->epsfac);
682 charge = mdatoms->chargeA;
683 krf = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
684 krf2 = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
685 crf = gmx_fjsp_set1_v2r8(fr->ic->c_rf);
686 nvdwtype = fr->ntype;
688 vdwtype = mdatoms->typeA;
690 vftab = kernel_data->table_vdw->data;
691 vftabscale = gmx_fjsp_set1_v2r8(kernel_data->table_vdw->scale);
693 /* Setup water-specific parameters */
694 inr = nlist->iinr[0];
695 iq0 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+0]));
696 iq1 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
697 iq2 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
698 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
700 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
701 rcutoff_scalar = fr->rcoulomb;
702 rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
703 rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
705 /* Avoid stupid compiler warnings */
713 /* Start outer loop over neighborlists */
714 for(iidx=0; iidx<nri; iidx++)
716 /* Load shift vector for this list */
717 i_shift_offset = DIM*shiftidx[iidx];
719 /* Load limits for loop over neighbors */
720 j_index_start = jindex[iidx];
721 j_index_end = jindex[iidx+1];
723 /* Get outer coordinate index */
725 i_coord_offset = DIM*inr;
727 /* Load i particle coords and add shift vector */
728 gmx_fjsp_load_shift_and_3rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
729 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
731 fix0 = _fjsp_setzero_v2r8();
732 fiy0 = _fjsp_setzero_v2r8();
733 fiz0 = _fjsp_setzero_v2r8();
734 fix1 = _fjsp_setzero_v2r8();
735 fiy1 = _fjsp_setzero_v2r8();
736 fiz1 = _fjsp_setzero_v2r8();
737 fix2 = _fjsp_setzero_v2r8();
738 fiy2 = _fjsp_setzero_v2r8();
739 fiz2 = _fjsp_setzero_v2r8();
741 /* Start inner kernel loop */
742 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
745 /* Get j neighbor index, and coordinate index */
748 j_coord_offsetA = DIM*jnrA;
749 j_coord_offsetB = DIM*jnrB;
751 /* load j atom coordinates */
752 gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
755 /* Calculate displacement vector */
756 dx00 = _fjsp_sub_v2r8(ix0,jx0);
757 dy00 = _fjsp_sub_v2r8(iy0,jy0);
758 dz00 = _fjsp_sub_v2r8(iz0,jz0);
759 dx10 = _fjsp_sub_v2r8(ix1,jx0);
760 dy10 = _fjsp_sub_v2r8(iy1,jy0);
761 dz10 = _fjsp_sub_v2r8(iz1,jz0);
762 dx20 = _fjsp_sub_v2r8(ix2,jx0);
763 dy20 = _fjsp_sub_v2r8(iy2,jy0);
764 dz20 = _fjsp_sub_v2r8(iz2,jz0);
766 /* Calculate squared distance and things based on it */
767 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
768 rsq10 = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
769 rsq20 = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
771 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
772 rinv10 = gmx_fjsp_invsqrt_v2r8(rsq10);
773 rinv20 = gmx_fjsp_invsqrt_v2r8(rsq20);
775 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
776 rinvsq10 = _fjsp_mul_v2r8(rinv10,rinv10);
777 rinvsq20 = _fjsp_mul_v2r8(rinv20,rinv20);
779 /* Load parameters for j particles */
780 jq0 = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
781 vdwjidx0A = 2*vdwtype[jnrA+0];
782 vdwjidx0B = 2*vdwtype[jnrB+0];
784 fjx0 = _fjsp_setzero_v2r8();
785 fjy0 = _fjsp_setzero_v2r8();
786 fjz0 = _fjsp_setzero_v2r8();
788 /**************************
789 * CALCULATE INTERACTIONS *
790 **************************/
792 if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
795 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
797 /* Compute parameters for interactions between i and j atoms */
798 qq00 = _fjsp_mul_v2r8(iq0,jq0);
799 gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
800 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
802 /* Calculate table index by multiplying r with table scale and truncate to integer */
803 rt = _fjsp_mul_v2r8(r00,vftabscale);
804 itab_tmp = _fjsp_dtox_v2r8(rt);
805 vfeps = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
806 twovfeps = _fjsp_add_v2r8(vfeps,vfeps);
807 _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
812 /* REACTION-FIELD ELECTROSTATICS */
813 felec = _fjsp_mul_v2r8(qq00,_fjsp_msub_v2r8(rinv00,rinvsq00,krf2));
815 /* CUBIC SPLINE TABLE DISPERSION */
816 Y = _fjsp_load_v2r8( vftab + vfconv.i[0] );
817 F = _fjsp_load_v2r8( vftab + vfconv.i[1] );
818 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
819 G = _fjsp_load_v2r8( vftab + vfconv.i[0] + 2 );
820 H = _fjsp_load_v2r8( vftab + vfconv.i[1] + 2 );
821 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
822 Fp = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
823 FF = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
824 fvdw6 = _fjsp_mul_v2r8(c6_00,FF);
826 /* CUBIC SPLINE TABLE REPULSION */
827 Y = _fjsp_load_v2r8( vftab + vfconv.i[0] + 4 );
828 F = _fjsp_load_v2r8( vftab + vfconv.i[1] + 4 );
829 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
830 G = _fjsp_load_v2r8( vftab + vfconv.i[0] + 6 );
831 H = _fjsp_load_v2r8( vftab + vfconv.i[1] + 6 );
832 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
833 Fp = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
834 FF = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
835 fvdw12 = _fjsp_mul_v2r8(c12_00,FF);
836 fvdw = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_add_v2r8(fvdw6,fvdw12),_fjsp_mul_v2r8(vftabscale,rinv00)));
838 cutoff_mask = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
840 fscal = _fjsp_add_v2r8(felec,fvdw);
842 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
844 /* Update vectorial force */
845 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
846 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
847 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
849 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
850 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
851 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
855 /**************************
856 * CALCULATE INTERACTIONS *
857 **************************/
859 if (gmx_fjsp_any_lt_v2r8(rsq10,rcutoff2))
862 /* Compute parameters for interactions between i and j atoms */
863 qq10 = _fjsp_mul_v2r8(iq1,jq0);
865 /* REACTION-FIELD ELECTROSTATICS */
866 felec = _fjsp_mul_v2r8(qq10,_fjsp_msub_v2r8(rinv10,rinvsq10,krf2));
868 cutoff_mask = _fjsp_cmplt_v2r8(rsq10,rcutoff2);
872 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
874 /* Update vectorial force */
875 fix1 = _fjsp_madd_v2r8(dx10,fscal,fix1);
876 fiy1 = _fjsp_madd_v2r8(dy10,fscal,fiy1);
877 fiz1 = _fjsp_madd_v2r8(dz10,fscal,fiz1);
879 fjx0 = _fjsp_madd_v2r8(dx10,fscal,fjx0);
880 fjy0 = _fjsp_madd_v2r8(dy10,fscal,fjy0);
881 fjz0 = _fjsp_madd_v2r8(dz10,fscal,fjz0);
885 /**************************
886 * CALCULATE INTERACTIONS *
887 **************************/
889 if (gmx_fjsp_any_lt_v2r8(rsq20,rcutoff2))
892 /* Compute parameters for interactions between i and j atoms */
893 qq20 = _fjsp_mul_v2r8(iq2,jq0);
895 /* REACTION-FIELD ELECTROSTATICS */
896 felec = _fjsp_mul_v2r8(qq20,_fjsp_msub_v2r8(rinv20,rinvsq20,krf2));
898 cutoff_mask = _fjsp_cmplt_v2r8(rsq20,rcutoff2);
902 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
904 /* Update vectorial force */
905 fix2 = _fjsp_madd_v2r8(dx20,fscal,fix2);
906 fiy2 = _fjsp_madd_v2r8(dy20,fscal,fiy2);
907 fiz2 = _fjsp_madd_v2r8(dz20,fscal,fiz2);
909 fjx0 = _fjsp_madd_v2r8(dx20,fscal,fjx0);
910 fjy0 = _fjsp_madd_v2r8(dy20,fscal,fjy0);
911 fjz0 = _fjsp_madd_v2r8(dz20,fscal,fjz0);
915 gmx_fjsp_decrement_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
917 /* Inner loop uses 129 flops */
924 j_coord_offsetA = DIM*jnrA;
926 /* load j atom coordinates */
927 gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
930 /* Calculate displacement vector */
931 dx00 = _fjsp_sub_v2r8(ix0,jx0);
932 dy00 = _fjsp_sub_v2r8(iy0,jy0);
933 dz00 = _fjsp_sub_v2r8(iz0,jz0);
934 dx10 = _fjsp_sub_v2r8(ix1,jx0);
935 dy10 = _fjsp_sub_v2r8(iy1,jy0);
936 dz10 = _fjsp_sub_v2r8(iz1,jz0);
937 dx20 = _fjsp_sub_v2r8(ix2,jx0);
938 dy20 = _fjsp_sub_v2r8(iy2,jy0);
939 dz20 = _fjsp_sub_v2r8(iz2,jz0);
941 /* Calculate squared distance and things based on it */
942 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
943 rsq10 = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
944 rsq20 = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
946 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
947 rinv10 = gmx_fjsp_invsqrt_v2r8(rsq10);
948 rinv20 = gmx_fjsp_invsqrt_v2r8(rsq20);
950 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
951 rinvsq10 = _fjsp_mul_v2r8(rinv10,rinv10);
952 rinvsq20 = _fjsp_mul_v2r8(rinv20,rinv20);
954 /* Load parameters for j particles */
955 jq0 = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
956 vdwjidx0A = 2*vdwtype[jnrA+0];
958 fjx0 = _fjsp_setzero_v2r8();
959 fjy0 = _fjsp_setzero_v2r8();
960 fjz0 = _fjsp_setzero_v2r8();
962 /**************************
963 * CALCULATE INTERACTIONS *
964 **************************/
966 if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
969 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
971 /* Compute parameters for interactions between i and j atoms */
972 qq00 = _fjsp_mul_v2r8(iq0,jq0);
973 gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
974 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
976 /* Calculate table index by multiplying r with table scale and truncate to integer */
977 rt = _fjsp_mul_v2r8(r00,vftabscale);
978 itab_tmp = _fjsp_dtox_v2r8(rt);
979 vfeps = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
980 twovfeps = _fjsp_add_v2r8(vfeps,vfeps);
981 _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
986 /* REACTION-FIELD ELECTROSTATICS */
987 felec = _fjsp_mul_v2r8(qq00,_fjsp_msub_v2r8(rinv00,rinvsq00,krf2));
989 /* CUBIC SPLINE TABLE DISPERSION */
990 Y = _fjsp_load_v2r8( vftab + vfconv.i[0] );
991 F = _fjsp_setzero_v2r8();
992 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
993 G = _fjsp_load_v2r8( vftab + vfconv.i[0] + 2 );
994 H = _fjsp_setzero_v2r8();
995 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
996 Fp = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
997 FF = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
998 fvdw6 = _fjsp_mul_v2r8(c6_00,FF);
1000 /* CUBIC SPLINE TABLE REPULSION */
1001 Y = _fjsp_load_v2r8( vftab + vfconv.i[0] + 4 );
1002 F = _fjsp_setzero_v2r8();
1003 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
1004 G = _fjsp_load_v2r8( vftab + vfconv.i[0] + 6 );
1005 H = _fjsp_setzero_v2r8();
1006 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
1007 Fp = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
1008 FF = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
1009 fvdw12 = _fjsp_mul_v2r8(c12_00,FF);
1010 fvdw = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_add_v2r8(fvdw6,fvdw12),_fjsp_mul_v2r8(vftabscale,rinv00)));
1012 cutoff_mask = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
1014 fscal = _fjsp_add_v2r8(felec,fvdw);
1016 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1018 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1020 /* Update vectorial force */
1021 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
1022 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
1023 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
1025 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
1026 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
1027 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
1031 /**************************
1032 * CALCULATE INTERACTIONS *
1033 **************************/
1035 if (gmx_fjsp_any_lt_v2r8(rsq10,rcutoff2))
1038 /* Compute parameters for interactions between i and j atoms */
1039 qq10 = _fjsp_mul_v2r8(iq1,jq0);
1041 /* REACTION-FIELD ELECTROSTATICS */
1042 felec = _fjsp_mul_v2r8(qq10,_fjsp_msub_v2r8(rinv10,rinvsq10,krf2));
1044 cutoff_mask = _fjsp_cmplt_v2r8(rsq10,rcutoff2);
1048 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1050 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1052 /* Update vectorial force */
1053 fix1 = _fjsp_madd_v2r8(dx10,fscal,fix1);
1054 fiy1 = _fjsp_madd_v2r8(dy10,fscal,fiy1);
1055 fiz1 = _fjsp_madd_v2r8(dz10,fscal,fiz1);
1057 fjx0 = _fjsp_madd_v2r8(dx10,fscal,fjx0);
1058 fjy0 = _fjsp_madd_v2r8(dy10,fscal,fjy0);
1059 fjz0 = _fjsp_madd_v2r8(dz10,fscal,fjz0);
1063 /**************************
1064 * CALCULATE INTERACTIONS *
1065 **************************/
1067 if (gmx_fjsp_any_lt_v2r8(rsq20,rcutoff2))
1070 /* Compute parameters for interactions between i and j atoms */
1071 qq20 = _fjsp_mul_v2r8(iq2,jq0);
1073 /* REACTION-FIELD ELECTROSTATICS */
1074 felec = _fjsp_mul_v2r8(qq20,_fjsp_msub_v2r8(rinv20,rinvsq20,krf2));
1076 cutoff_mask = _fjsp_cmplt_v2r8(rsq20,rcutoff2);
1080 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1082 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1084 /* Update vectorial force */
1085 fix2 = _fjsp_madd_v2r8(dx20,fscal,fix2);
1086 fiy2 = _fjsp_madd_v2r8(dy20,fscal,fiy2);
1087 fiz2 = _fjsp_madd_v2r8(dz20,fscal,fiz2);
1089 fjx0 = _fjsp_madd_v2r8(dx20,fscal,fjx0);
1090 fjy0 = _fjsp_madd_v2r8(dy20,fscal,fjy0);
1091 fjz0 = _fjsp_madd_v2r8(dz20,fscal,fjz0);
1095 gmx_fjsp_decrement_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1097 /* Inner loop uses 129 flops */
1100 /* End of innermost loop */
1102 gmx_fjsp_update_iforce_3atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1103 f+i_coord_offset,fshift+i_shift_offset);
1105 /* Increment number of inner iterations */
1106 inneriter += j_index_end - j_index_start;
1108 /* Outer loop uses 18 flops */
1111 /* Increment number of outer iterations */
1114 /* Update outer/inner flops */
1116 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*129);