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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_ElecCSTab_VdwCSTab_GeomW3P1_VF_sparc64_hpc_ace_double
53 * Electrostatics interaction: CubicSplineTable
54 * VdW interaction: CubicSplineTable
55 * Geometry: Water3-Particle
56 * Calculate force/pot: PotentialAndForce
59 nb_kernel_ElecCSTab_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_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 nvdwtype = fr->ntype;
123 vdwtype = mdatoms->typeA;
125 vftab = kernel_data->table_elec_vdw->data;
126 vftabscale = gmx_fjsp_set1_v2r8(kernel_data->table_elec_vdw->scale);
128 /* Setup water-specific parameters */
129 inr = nlist->iinr[0];
130 iq0 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+0]));
131 iq1 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
132 iq2 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
133 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
135 /* Avoid stupid compiler warnings */
143 /* Start outer loop over neighborlists */
144 for(iidx=0; iidx<nri; iidx++)
146 /* Load shift vector for this list */
147 i_shift_offset = DIM*shiftidx[iidx];
149 /* Load limits for loop over neighbors */
150 j_index_start = jindex[iidx];
151 j_index_end = jindex[iidx+1];
153 /* Get outer coordinate index */
155 i_coord_offset = DIM*inr;
157 /* Load i particle coords and add shift vector */
158 gmx_fjsp_load_shift_and_3rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
159 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
161 fix0 = _fjsp_setzero_v2r8();
162 fiy0 = _fjsp_setzero_v2r8();
163 fiz0 = _fjsp_setzero_v2r8();
164 fix1 = _fjsp_setzero_v2r8();
165 fiy1 = _fjsp_setzero_v2r8();
166 fiz1 = _fjsp_setzero_v2r8();
167 fix2 = _fjsp_setzero_v2r8();
168 fiy2 = _fjsp_setzero_v2r8();
169 fiz2 = _fjsp_setzero_v2r8();
171 /* Reset potential sums */
172 velecsum = _fjsp_setzero_v2r8();
173 vvdwsum = _fjsp_setzero_v2r8();
175 /* Start inner kernel loop */
176 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
179 /* Get j neighbor index, and coordinate index */
182 j_coord_offsetA = DIM*jnrA;
183 j_coord_offsetB = DIM*jnrB;
185 /* load j atom coordinates */
186 gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
189 /* Calculate displacement vector */
190 dx00 = _fjsp_sub_v2r8(ix0,jx0);
191 dy00 = _fjsp_sub_v2r8(iy0,jy0);
192 dz00 = _fjsp_sub_v2r8(iz0,jz0);
193 dx10 = _fjsp_sub_v2r8(ix1,jx0);
194 dy10 = _fjsp_sub_v2r8(iy1,jy0);
195 dz10 = _fjsp_sub_v2r8(iz1,jz0);
196 dx20 = _fjsp_sub_v2r8(ix2,jx0);
197 dy20 = _fjsp_sub_v2r8(iy2,jy0);
198 dz20 = _fjsp_sub_v2r8(iz2,jz0);
200 /* Calculate squared distance and things based on it */
201 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
202 rsq10 = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
203 rsq20 = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
205 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
206 rinv10 = gmx_fjsp_invsqrt_v2r8(rsq10);
207 rinv20 = gmx_fjsp_invsqrt_v2r8(rsq20);
209 /* Load parameters for j particles */
210 jq0 = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
211 vdwjidx0A = 2*vdwtype[jnrA+0];
212 vdwjidx0B = 2*vdwtype[jnrB+0];
214 fjx0 = _fjsp_setzero_v2r8();
215 fjy0 = _fjsp_setzero_v2r8();
216 fjz0 = _fjsp_setzero_v2r8();
218 /**************************
219 * CALCULATE INTERACTIONS *
220 **************************/
222 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
224 /* Compute parameters for interactions between i and j atoms */
225 qq00 = _fjsp_mul_v2r8(iq0,jq0);
226 gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
227 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
229 /* Calculate table index by multiplying r with table scale and truncate to integer */
230 rt = _fjsp_mul_v2r8(r00,vftabscale);
231 itab_tmp = _fjsp_dtox_v2r8(rt);
232 vfeps = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
233 twovfeps = _fjsp_add_v2r8(vfeps,vfeps);
234 _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
239 /* CUBIC SPLINE TABLE ELECTROSTATICS */
240 Y = _fjsp_load_v2r8( vftab + vfconv.i[0] );
241 F = _fjsp_load_v2r8( vftab + vfconv.i[1] );
242 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
243 G = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
244 H = _fjsp_load_v2r8( vftab + vfconv.i[1] +2);
245 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
246 Fp = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
247 VV = _fjsp_madd_v2r8(vfeps,Fp,Y);
248 velec = _fjsp_mul_v2r8(qq00,VV);
249 FF = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
250 felec = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq00,FF),_fjsp_mul_v2r8(vftabscale,rinv00)));
252 /* CUBIC SPLINE TABLE DISPERSION */
255 Y = _fjsp_load_v2r8( vftab + vfconv.i[0] );
256 F = _fjsp_load_v2r8( vftab + vfconv.i[1] );
257 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
258 G = _fjsp_load_v2r8( vftab + vfconv.i[0] + 2 );
259 H = _fjsp_load_v2r8( vftab + vfconv.i[1] + 2 );
260 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
261 Fp = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
262 VV = _fjsp_madd_v2r8(vfeps,Fp,Y);
263 vvdw6 = _fjsp_mul_v2r8(c6_00,VV);
264 FF = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
265 fvdw6 = _fjsp_mul_v2r8(c6_00,FF);
267 /* CUBIC SPLINE TABLE REPULSION */
268 Y = _fjsp_load_v2r8( vftab + vfconv.i[0] + 4 );
269 F = _fjsp_load_v2r8( vftab + vfconv.i[1] + 4 );
270 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
271 G = _fjsp_load_v2r8( vftab + vfconv.i[0] + 6 );
272 H = _fjsp_load_v2r8( vftab + vfconv.i[1] + 6 );
273 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
274 Fp = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
275 VV = _fjsp_madd_v2r8(vfeps,Fp,Y);
276 vvdw12 = _fjsp_mul_v2r8(c12_00,VV);
277 FF = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
278 fvdw12 = _fjsp_mul_v2r8(c12_00,FF);
279 vvdw = _fjsp_add_v2r8(vvdw12,vvdw6);
280 fvdw = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_add_v2r8(fvdw6,fvdw12),_fjsp_mul_v2r8(vftabscale,rinv00)));
282 /* Update potential sum for this i atom from the interaction with this j atom. */
283 velecsum = _fjsp_add_v2r8(velecsum,velec);
284 vvdwsum = _fjsp_add_v2r8(vvdwsum,vvdw);
286 fscal = _fjsp_add_v2r8(felec,fvdw);
288 /* Update vectorial force */
289 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
290 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
291 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
293 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
294 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
295 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
297 /**************************
298 * CALCULATE INTERACTIONS *
299 **************************/
301 r10 = _fjsp_mul_v2r8(rsq10,rinv10);
303 /* Compute parameters for interactions between i and j atoms */
304 qq10 = _fjsp_mul_v2r8(iq1,jq0);
306 /* Calculate table index by multiplying r with table scale and truncate to integer */
307 rt = _fjsp_mul_v2r8(r10,vftabscale);
308 itab_tmp = _fjsp_dtox_v2r8(rt);
309 vfeps = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
310 twovfeps = _fjsp_add_v2r8(vfeps,vfeps);
311 _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
316 /* CUBIC SPLINE TABLE ELECTROSTATICS */
317 Y = _fjsp_load_v2r8( vftab + vfconv.i[0] );
318 F = _fjsp_load_v2r8( vftab + vfconv.i[1] );
319 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
320 G = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
321 H = _fjsp_load_v2r8( vftab + vfconv.i[1] +2);
322 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
323 Fp = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
324 VV = _fjsp_madd_v2r8(vfeps,Fp,Y);
325 velec = _fjsp_mul_v2r8(qq10,VV);
326 FF = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
327 felec = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,FF),_fjsp_mul_v2r8(vftabscale,rinv10)));
329 /* Update potential sum for this i atom from the interaction with this j atom. */
330 velecsum = _fjsp_add_v2r8(velecsum,velec);
334 /* Update vectorial force */
335 fix1 = _fjsp_madd_v2r8(dx10,fscal,fix1);
336 fiy1 = _fjsp_madd_v2r8(dy10,fscal,fiy1);
337 fiz1 = _fjsp_madd_v2r8(dz10,fscal,fiz1);
339 fjx0 = _fjsp_madd_v2r8(dx10,fscal,fjx0);
340 fjy0 = _fjsp_madd_v2r8(dy10,fscal,fjy0);
341 fjz0 = _fjsp_madd_v2r8(dz10,fscal,fjz0);
343 /**************************
344 * CALCULATE INTERACTIONS *
345 **************************/
347 r20 = _fjsp_mul_v2r8(rsq20,rinv20);
349 /* Compute parameters for interactions between i and j atoms */
350 qq20 = _fjsp_mul_v2r8(iq2,jq0);
352 /* Calculate table index by multiplying r with table scale and truncate to integer */
353 rt = _fjsp_mul_v2r8(r20,vftabscale);
354 itab_tmp = _fjsp_dtox_v2r8(rt);
355 vfeps = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
356 twovfeps = _fjsp_add_v2r8(vfeps,vfeps);
357 _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
362 /* CUBIC SPLINE TABLE ELECTROSTATICS */
363 Y = _fjsp_load_v2r8( vftab + vfconv.i[0] );
364 F = _fjsp_load_v2r8( vftab + vfconv.i[1] );
365 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
366 G = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
367 H = _fjsp_load_v2r8( vftab + vfconv.i[1] +2);
368 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
369 Fp = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
370 VV = _fjsp_madd_v2r8(vfeps,Fp,Y);
371 velec = _fjsp_mul_v2r8(qq20,VV);
372 FF = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
373 felec = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,FF),_fjsp_mul_v2r8(vftabscale,rinv20)));
375 /* Update potential sum for this i atom from the interaction with this j atom. */
376 velecsum = _fjsp_add_v2r8(velecsum,velec);
380 /* Update vectorial force */
381 fix2 = _fjsp_madd_v2r8(dx20,fscal,fix2);
382 fiy2 = _fjsp_madd_v2r8(dy20,fscal,fiy2);
383 fiz2 = _fjsp_madd_v2r8(dz20,fscal,fiz2);
385 fjx0 = _fjsp_madd_v2r8(dx20,fscal,fjx0);
386 fjy0 = _fjsp_madd_v2r8(dy20,fscal,fjy0);
387 fjz0 = _fjsp_madd_v2r8(dz20,fscal,fjz0);
389 gmx_fjsp_decrement_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
391 /* Inner loop uses 171 flops */
398 j_coord_offsetA = DIM*jnrA;
400 /* load j atom coordinates */
401 gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
404 /* Calculate displacement vector */
405 dx00 = _fjsp_sub_v2r8(ix0,jx0);
406 dy00 = _fjsp_sub_v2r8(iy0,jy0);
407 dz00 = _fjsp_sub_v2r8(iz0,jz0);
408 dx10 = _fjsp_sub_v2r8(ix1,jx0);
409 dy10 = _fjsp_sub_v2r8(iy1,jy0);
410 dz10 = _fjsp_sub_v2r8(iz1,jz0);
411 dx20 = _fjsp_sub_v2r8(ix2,jx0);
412 dy20 = _fjsp_sub_v2r8(iy2,jy0);
413 dz20 = _fjsp_sub_v2r8(iz2,jz0);
415 /* Calculate squared distance and things based on it */
416 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
417 rsq10 = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
418 rsq20 = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
420 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
421 rinv10 = gmx_fjsp_invsqrt_v2r8(rsq10);
422 rinv20 = gmx_fjsp_invsqrt_v2r8(rsq20);
424 /* Load parameters for j particles */
425 jq0 = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
426 vdwjidx0A = 2*vdwtype[jnrA+0];
428 fjx0 = _fjsp_setzero_v2r8();
429 fjy0 = _fjsp_setzero_v2r8();
430 fjz0 = _fjsp_setzero_v2r8();
432 /**************************
433 * CALCULATE INTERACTIONS *
434 **************************/
436 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
438 /* Compute parameters for interactions between i and j atoms */
439 qq00 = _fjsp_mul_v2r8(iq0,jq0);
440 gmx_fjsp_load_1pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
442 /* Calculate table index by multiplying r with table scale and truncate to integer */
443 rt = _fjsp_mul_v2r8(r00,vftabscale);
444 itab_tmp = _fjsp_dtox_v2r8(rt);
445 vfeps = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
446 twovfeps = _fjsp_add_v2r8(vfeps,vfeps);
447 _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
452 /* CUBIC SPLINE TABLE ELECTROSTATICS */
453 Y = _fjsp_load_v2r8( vftab + vfconv.i[0] );
454 F = _fjsp_setzero_v2r8();
455 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
456 G = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
457 H = _fjsp_setzero_v2r8();
458 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
459 Fp = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
460 VV = _fjsp_madd_v2r8(vfeps,Fp,Y);
461 velec = _fjsp_mul_v2r8(qq00,VV);
462 FF = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
463 felec = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq00,FF),_fjsp_mul_v2r8(vftabscale,rinv00)));
465 /* CUBIC SPLINE TABLE DISPERSION */
468 Y = _fjsp_load_v2r8( vftab + vfconv.i[0] );
469 F = _fjsp_setzero_v2r8();
470 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
471 G = _fjsp_load_v2r8( vftab + vfconv.i[0] + 2 );
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 vvdw6 = _fjsp_mul_v2r8(c6_00,VV);
477 FF = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
478 fvdw6 = _fjsp_mul_v2r8(c6_00,FF);
480 /* CUBIC SPLINE TABLE REPULSION */
481 Y = _fjsp_load_v2r8( vftab + vfconv.i[0] + 4 );
482 F = _fjsp_setzero_v2r8();
483 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
484 G = _fjsp_load_v2r8( vftab + vfconv.i[0] + 6 );
485 H = _fjsp_setzero_v2r8();
486 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
487 Fp = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
488 VV = _fjsp_madd_v2r8(vfeps,Fp,Y);
489 vvdw12 = _fjsp_mul_v2r8(c12_00,VV);
490 FF = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
491 fvdw12 = _fjsp_mul_v2r8(c12_00,FF);
492 vvdw = _fjsp_add_v2r8(vvdw12,vvdw6);
493 fvdw = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_add_v2r8(fvdw6,fvdw12),_fjsp_mul_v2r8(vftabscale,rinv00)));
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);
498 vvdw = _fjsp_unpacklo_v2r8(vvdw,_fjsp_setzero_v2r8());
499 vvdwsum = _fjsp_add_v2r8(vvdwsum,vvdw);
501 fscal = _fjsp_add_v2r8(felec,fvdw);
503 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
505 /* Update vectorial force */
506 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
507 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
508 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
510 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
511 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
512 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
514 /**************************
515 * CALCULATE INTERACTIONS *
516 **************************/
518 r10 = _fjsp_mul_v2r8(rsq10,rinv10);
520 /* Compute parameters for interactions between i and j atoms */
521 qq10 = _fjsp_mul_v2r8(iq1,jq0);
523 /* Calculate table index by multiplying r with table scale and truncate to integer */
524 rt = _fjsp_mul_v2r8(r10,vftabscale);
525 itab_tmp = _fjsp_dtox_v2r8(rt);
526 vfeps = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
527 twovfeps = _fjsp_add_v2r8(vfeps,vfeps);
528 _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
533 /* CUBIC SPLINE TABLE ELECTROSTATICS */
534 Y = _fjsp_load_v2r8( vftab + vfconv.i[0] );
535 F = _fjsp_setzero_v2r8();
536 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
537 G = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
538 H = _fjsp_setzero_v2r8();
539 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
540 Fp = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
541 VV = _fjsp_madd_v2r8(vfeps,Fp,Y);
542 velec = _fjsp_mul_v2r8(qq10,VV);
543 FF = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
544 felec = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,FF),_fjsp_mul_v2r8(vftabscale,rinv10)));
546 /* Update potential sum for this i atom from the interaction with this j atom. */
547 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
548 velecsum = _fjsp_add_v2r8(velecsum,velec);
552 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
554 /* Update vectorial force */
555 fix1 = _fjsp_madd_v2r8(dx10,fscal,fix1);
556 fiy1 = _fjsp_madd_v2r8(dy10,fscal,fiy1);
557 fiz1 = _fjsp_madd_v2r8(dz10,fscal,fiz1);
559 fjx0 = _fjsp_madd_v2r8(dx10,fscal,fjx0);
560 fjy0 = _fjsp_madd_v2r8(dy10,fscal,fjy0);
561 fjz0 = _fjsp_madd_v2r8(dz10,fscal,fjz0);
563 /**************************
564 * CALCULATE INTERACTIONS *
565 **************************/
567 r20 = _fjsp_mul_v2r8(rsq20,rinv20);
569 /* Compute parameters for interactions between i and j atoms */
570 qq20 = _fjsp_mul_v2r8(iq2,jq0);
572 /* Calculate table index by multiplying r with table scale and truncate to integer */
573 rt = _fjsp_mul_v2r8(r20,vftabscale);
574 itab_tmp = _fjsp_dtox_v2r8(rt);
575 vfeps = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
576 twovfeps = _fjsp_add_v2r8(vfeps,vfeps);
577 _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
582 /* CUBIC SPLINE TABLE ELECTROSTATICS */
583 Y = _fjsp_load_v2r8( vftab + vfconv.i[0] );
584 F = _fjsp_setzero_v2r8();
585 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
586 G = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
587 H = _fjsp_setzero_v2r8();
588 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
589 Fp = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
590 VV = _fjsp_madd_v2r8(vfeps,Fp,Y);
591 velec = _fjsp_mul_v2r8(qq20,VV);
592 FF = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
593 felec = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,FF),_fjsp_mul_v2r8(vftabscale,rinv20)));
595 /* Update potential sum for this i atom from the interaction with this j atom. */
596 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
597 velecsum = _fjsp_add_v2r8(velecsum,velec);
601 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
603 /* Update vectorial force */
604 fix2 = _fjsp_madd_v2r8(dx20,fscal,fix2);
605 fiy2 = _fjsp_madd_v2r8(dy20,fscal,fiy2);
606 fiz2 = _fjsp_madd_v2r8(dz20,fscal,fiz2);
608 fjx0 = _fjsp_madd_v2r8(dx20,fscal,fjx0);
609 fjy0 = _fjsp_madd_v2r8(dy20,fscal,fjy0);
610 fjz0 = _fjsp_madd_v2r8(dz20,fscal,fjz0);
612 gmx_fjsp_decrement_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0);
614 /* Inner loop uses 171 flops */
617 /* End of innermost loop */
619 gmx_fjsp_update_iforce_3atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
620 f+i_coord_offset,fshift+i_shift_offset);
623 /* Update potential energies */
624 gmx_fjsp_update_1pot_v2r8(velecsum,kernel_data->energygrp_elec+ggid);
625 gmx_fjsp_update_1pot_v2r8(vvdwsum,kernel_data->energygrp_vdw+ggid);
627 /* Increment number of inner iterations */
628 inneriter += j_index_end - j_index_start;
630 /* Outer loop uses 20 flops */
633 /* Increment number of outer iterations */
636 /* Update outer/inner flops */
638 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*171);
641 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwCSTab_GeomW3P1_F_sparc64_hpc_ace_double
642 * Electrostatics interaction: CubicSplineTable
643 * VdW interaction: CubicSplineTable
644 * Geometry: Water3-Particle
645 * Calculate force/pot: Force
648 nb_kernel_ElecCSTab_VdwCSTab_GeomW3P1_F_sparc64_hpc_ace_double
649 (t_nblist * gmx_restrict nlist,
650 rvec * gmx_restrict xx,
651 rvec * gmx_restrict ff,
652 t_forcerec * gmx_restrict fr,
653 t_mdatoms * gmx_restrict mdatoms,
654 nb_kernel_data_t * gmx_restrict kernel_data,
655 t_nrnb * gmx_restrict nrnb)
657 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
658 * just 0 for non-waters.
659 * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
660 * jnr indices corresponding to data put in the four positions in the SIMD register.
662 int i_shift_offset,i_coord_offset,outeriter,inneriter;
663 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
665 int j_coord_offsetA,j_coord_offsetB;
666 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
668 real *shiftvec,*fshift,*x,*f;
669 _fjsp_v2r8 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
671 _fjsp_v2r8 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
673 _fjsp_v2r8 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
675 _fjsp_v2r8 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
676 int vdwjidx0A,vdwjidx0B;
677 _fjsp_v2r8 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
678 _fjsp_v2r8 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
679 _fjsp_v2r8 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
680 _fjsp_v2r8 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
681 _fjsp_v2r8 velec,felec,velecsum,facel,crf,krf,krf2;
684 _fjsp_v2r8 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
687 _fjsp_v2r8 one_sixth = gmx_fjsp_set1_v2r8(1.0/6.0);
688 _fjsp_v2r8 one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
689 _fjsp_v2r8 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
692 _fjsp_v2r8 dummy_mask,cutoff_mask;
693 _fjsp_v2r8 one = gmx_fjsp_set1_v2r8(1.0);
694 _fjsp_v2r8 two = gmx_fjsp_set1_v2r8(2.0);
695 union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
702 jindex = nlist->jindex;
704 shiftidx = nlist->shift;
706 shiftvec = fr->shift_vec[0];
707 fshift = fr->fshift[0];
708 facel = gmx_fjsp_set1_v2r8(fr->epsfac);
709 charge = mdatoms->chargeA;
710 nvdwtype = fr->ntype;
712 vdwtype = mdatoms->typeA;
714 vftab = kernel_data->table_elec_vdw->data;
715 vftabscale = gmx_fjsp_set1_v2r8(kernel_data->table_elec_vdw->scale);
717 /* Setup water-specific parameters */
718 inr = nlist->iinr[0];
719 iq0 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+0]));
720 iq1 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
721 iq2 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
722 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
724 /* Avoid stupid compiler warnings */
732 /* Start outer loop over neighborlists */
733 for(iidx=0; iidx<nri; iidx++)
735 /* Load shift vector for this list */
736 i_shift_offset = DIM*shiftidx[iidx];
738 /* Load limits for loop over neighbors */
739 j_index_start = jindex[iidx];
740 j_index_end = jindex[iidx+1];
742 /* Get outer coordinate index */
744 i_coord_offset = DIM*inr;
746 /* Load i particle coords and add shift vector */
747 gmx_fjsp_load_shift_and_3rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
748 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
750 fix0 = _fjsp_setzero_v2r8();
751 fiy0 = _fjsp_setzero_v2r8();
752 fiz0 = _fjsp_setzero_v2r8();
753 fix1 = _fjsp_setzero_v2r8();
754 fiy1 = _fjsp_setzero_v2r8();
755 fiz1 = _fjsp_setzero_v2r8();
756 fix2 = _fjsp_setzero_v2r8();
757 fiy2 = _fjsp_setzero_v2r8();
758 fiz2 = _fjsp_setzero_v2r8();
760 /* Start inner kernel loop */
761 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
764 /* Get j neighbor index, and coordinate index */
767 j_coord_offsetA = DIM*jnrA;
768 j_coord_offsetB = DIM*jnrB;
770 /* load j atom coordinates */
771 gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
774 /* Calculate displacement vector */
775 dx00 = _fjsp_sub_v2r8(ix0,jx0);
776 dy00 = _fjsp_sub_v2r8(iy0,jy0);
777 dz00 = _fjsp_sub_v2r8(iz0,jz0);
778 dx10 = _fjsp_sub_v2r8(ix1,jx0);
779 dy10 = _fjsp_sub_v2r8(iy1,jy0);
780 dz10 = _fjsp_sub_v2r8(iz1,jz0);
781 dx20 = _fjsp_sub_v2r8(ix2,jx0);
782 dy20 = _fjsp_sub_v2r8(iy2,jy0);
783 dz20 = _fjsp_sub_v2r8(iz2,jz0);
785 /* Calculate squared distance and things based on it */
786 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
787 rsq10 = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
788 rsq20 = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
790 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
791 rinv10 = gmx_fjsp_invsqrt_v2r8(rsq10);
792 rinv20 = gmx_fjsp_invsqrt_v2r8(rsq20);
794 /* Load parameters for j particles */
795 jq0 = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
796 vdwjidx0A = 2*vdwtype[jnrA+0];
797 vdwjidx0B = 2*vdwtype[jnrB+0];
799 fjx0 = _fjsp_setzero_v2r8();
800 fjy0 = _fjsp_setzero_v2r8();
801 fjz0 = _fjsp_setzero_v2r8();
803 /**************************
804 * CALCULATE INTERACTIONS *
805 **************************/
807 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
809 /* Compute parameters for interactions between i and j atoms */
810 qq00 = _fjsp_mul_v2r8(iq0,jq0);
811 gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
812 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
814 /* Calculate table index by multiplying r with table scale and truncate to integer */
815 rt = _fjsp_mul_v2r8(r00,vftabscale);
816 itab_tmp = _fjsp_dtox_v2r8(rt);
817 vfeps = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
818 twovfeps = _fjsp_add_v2r8(vfeps,vfeps);
819 _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
824 /* CUBIC SPLINE TABLE ELECTROSTATICS */
825 Y = _fjsp_load_v2r8( vftab + vfconv.i[0] );
826 F = _fjsp_load_v2r8( vftab + vfconv.i[1] );
827 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
828 G = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
829 H = _fjsp_load_v2r8( vftab + vfconv.i[1] +2);
830 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
831 Fp = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
832 FF = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
833 felec = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq00,FF),_fjsp_mul_v2r8(vftabscale,rinv00)));
835 /* CUBIC SPLINE TABLE DISPERSION */
838 Y = _fjsp_load_v2r8( vftab + vfconv.i[0] );
839 F = _fjsp_load_v2r8( vftab + vfconv.i[1] );
840 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
841 G = _fjsp_load_v2r8( vftab + vfconv.i[0] + 2 );
842 H = _fjsp_load_v2r8( vftab + vfconv.i[1] + 2 );
843 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
844 Fp = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
845 FF = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
846 fvdw6 = _fjsp_mul_v2r8(c6_00,FF);
848 /* CUBIC SPLINE TABLE REPULSION */
849 Y = _fjsp_load_v2r8( vftab + vfconv.i[0] + 4 );
850 F = _fjsp_load_v2r8( vftab + vfconv.i[1] + 4 );
851 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
852 G = _fjsp_load_v2r8( vftab + vfconv.i[0] + 6 );
853 H = _fjsp_load_v2r8( vftab + vfconv.i[1] + 6 );
854 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
855 Fp = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
856 FF = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
857 fvdw12 = _fjsp_mul_v2r8(c12_00,FF);
858 fvdw = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_add_v2r8(fvdw6,fvdw12),_fjsp_mul_v2r8(vftabscale,rinv00)));
860 fscal = _fjsp_add_v2r8(felec,fvdw);
862 /* Update vectorial force */
863 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
864 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
865 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
867 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
868 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
869 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
871 /**************************
872 * CALCULATE INTERACTIONS *
873 **************************/
875 r10 = _fjsp_mul_v2r8(rsq10,rinv10);
877 /* Compute parameters for interactions between i and j atoms */
878 qq10 = _fjsp_mul_v2r8(iq1,jq0);
880 /* Calculate table index by multiplying r with table scale and truncate to integer */
881 rt = _fjsp_mul_v2r8(r10,vftabscale);
882 itab_tmp = _fjsp_dtox_v2r8(rt);
883 vfeps = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
884 twovfeps = _fjsp_add_v2r8(vfeps,vfeps);
885 _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
890 /* CUBIC SPLINE TABLE ELECTROSTATICS */
891 Y = _fjsp_load_v2r8( vftab + vfconv.i[0] );
892 F = _fjsp_load_v2r8( vftab + vfconv.i[1] );
893 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
894 G = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
895 H = _fjsp_load_v2r8( vftab + vfconv.i[1] +2);
896 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
897 Fp = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
898 FF = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
899 felec = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,FF),_fjsp_mul_v2r8(vftabscale,rinv10)));
903 /* Update vectorial force */
904 fix1 = _fjsp_madd_v2r8(dx10,fscal,fix1);
905 fiy1 = _fjsp_madd_v2r8(dy10,fscal,fiy1);
906 fiz1 = _fjsp_madd_v2r8(dz10,fscal,fiz1);
908 fjx0 = _fjsp_madd_v2r8(dx10,fscal,fjx0);
909 fjy0 = _fjsp_madd_v2r8(dy10,fscal,fjy0);
910 fjz0 = _fjsp_madd_v2r8(dz10,fscal,fjz0);
912 /**************************
913 * CALCULATE INTERACTIONS *
914 **************************/
916 r20 = _fjsp_mul_v2r8(rsq20,rinv20);
918 /* Compute parameters for interactions between i and j atoms */
919 qq20 = _fjsp_mul_v2r8(iq2,jq0);
921 /* Calculate table index by multiplying r with table scale and truncate to integer */
922 rt = _fjsp_mul_v2r8(r20,vftabscale);
923 itab_tmp = _fjsp_dtox_v2r8(rt);
924 vfeps = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
925 twovfeps = _fjsp_add_v2r8(vfeps,vfeps);
926 _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
931 /* CUBIC SPLINE TABLE ELECTROSTATICS */
932 Y = _fjsp_load_v2r8( vftab + vfconv.i[0] );
933 F = _fjsp_load_v2r8( vftab + vfconv.i[1] );
934 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
935 G = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
936 H = _fjsp_load_v2r8( vftab + vfconv.i[1] +2);
937 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
938 Fp = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
939 FF = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
940 felec = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,FF),_fjsp_mul_v2r8(vftabscale,rinv20)));
944 /* Update vectorial force */
945 fix2 = _fjsp_madd_v2r8(dx20,fscal,fix2);
946 fiy2 = _fjsp_madd_v2r8(dy20,fscal,fiy2);
947 fiz2 = _fjsp_madd_v2r8(dz20,fscal,fiz2);
949 fjx0 = _fjsp_madd_v2r8(dx20,fscal,fjx0);
950 fjy0 = _fjsp_madd_v2r8(dy20,fscal,fjy0);
951 fjz0 = _fjsp_madd_v2r8(dz20,fscal,fjz0);
953 gmx_fjsp_decrement_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
955 /* Inner loop uses 151 flops */
962 j_coord_offsetA = DIM*jnrA;
964 /* load j atom coordinates */
965 gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
968 /* Calculate displacement vector */
969 dx00 = _fjsp_sub_v2r8(ix0,jx0);
970 dy00 = _fjsp_sub_v2r8(iy0,jy0);
971 dz00 = _fjsp_sub_v2r8(iz0,jz0);
972 dx10 = _fjsp_sub_v2r8(ix1,jx0);
973 dy10 = _fjsp_sub_v2r8(iy1,jy0);
974 dz10 = _fjsp_sub_v2r8(iz1,jz0);
975 dx20 = _fjsp_sub_v2r8(ix2,jx0);
976 dy20 = _fjsp_sub_v2r8(iy2,jy0);
977 dz20 = _fjsp_sub_v2r8(iz2,jz0);
979 /* Calculate squared distance and things based on it */
980 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
981 rsq10 = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
982 rsq20 = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
984 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
985 rinv10 = gmx_fjsp_invsqrt_v2r8(rsq10);
986 rinv20 = gmx_fjsp_invsqrt_v2r8(rsq20);
988 /* Load parameters for j particles */
989 jq0 = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
990 vdwjidx0A = 2*vdwtype[jnrA+0];
992 fjx0 = _fjsp_setzero_v2r8();
993 fjy0 = _fjsp_setzero_v2r8();
994 fjz0 = _fjsp_setzero_v2r8();
996 /**************************
997 * CALCULATE INTERACTIONS *
998 **************************/
1000 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
1002 /* Compute parameters for interactions between i and j atoms */
1003 qq00 = _fjsp_mul_v2r8(iq0,jq0);
1004 gmx_fjsp_load_1pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
1006 /* Calculate table index by multiplying r with table scale and truncate to integer */
1007 rt = _fjsp_mul_v2r8(r00,vftabscale);
1008 itab_tmp = _fjsp_dtox_v2r8(rt);
1009 vfeps = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
1010 twovfeps = _fjsp_add_v2r8(vfeps,vfeps);
1011 _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
1016 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1017 Y = _fjsp_load_v2r8( vftab + vfconv.i[0] );
1018 F = _fjsp_setzero_v2r8();
1019 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
1020 G = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
1021 H = _fjsp_setzero_v2r8();
1022 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
1023 Fp = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
1024 FF = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
1025 felec = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq00,FF),_fjsp_mul_v2r8(vftabscale,rinv00)));
1027 /* CUBIC SPLINE TABLE DISPERSION */
1030 Y = _fjsp_load_v2r8( vftab + vfconv.i[0] );
1031 F = _fjsp_setzero_v2r8();
1032 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
1033 G = _fjsp_load_v2r8( vftab + vfconv.i[0] + 2 );
1034 H = _fjsp_setzero_v2r8();
1035 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
1036 Fp = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
1037 FF = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
1038 fvdw6 = _fjsp_mul_v2r8(c6_00,FF);
1040 /* CUBIC SPLINE TABLE REPULSION */
1041 Y = _fjsp_load_v2r8( vftab + vfconv.i[0] + 4 );
1042 F = _fjsp_setzero_v2r8();
1043 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
1044 G = _fjsp_load_v2r8( vftab + vfconv.i[0] + 6 );
1045 H = _fjsp_setzero_v2r8();
1046 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
1047 Fp = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
1048 FF = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
1049 fvdw12 = _fjsp_mul_v2r8(c12_00,FF);
1050 fvdw = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_add_v2r8(fvdw6,fvdw12),_fjsp_mul_v2r8(vftabscale,rinv00)));
1052 fscal = _fjsp_add_v2r8(felec,fvdw);
1054 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1056 /* Update vectorial force */
1057 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
1058 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
1059 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
1061 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
1062 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
1063 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
1065 /**************************
1066 * CALCULATE INTERACTIONS *
1067 **************************/
1069 r10 = _fjsp_mul_v2r8(rsq10,rinv10);
1071 /* Compute parameters for interactions between i and j atoms */
1072 qq10 = _fjsp_mul_v2r8(iq1,jq0);
1074 /* Calculate table index by multiplying r with table scale and truncate to integer */
1075 rt = _fjsp_mul_v2r8(r10,vftabscale);
1076 itab_tmp = _fjsp_dtox_v2r8(rt);
1077 vfeps = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
1078 twovfeps = _fjsp_add_v2r8(vfeps,vfeps);
1079 _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
1084 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1085 Y = _fjsp_load_v2r8( vftab + vfconv.i[0] );
1086 F = _fjsp_setzero_v2r8();
1087 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
1088 G = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
1089 H = _fjsp_setzero_v2r8();
1090 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
1091 Fp = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
1092 FF = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
1093 felec = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,FF),_fjsp_mul_v2r8(vftabscale,rinv10)));
1097 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1099 /* Update vectorial force */
1100 fix1 = _fjsp_madd_v2r8(dx10,fscal,fix1);
1101 fiy1 = _fjsp_madd_v2r8(dy10,fscal,fiy1);
1102 fiz1 = _fjsp_madd_v2r8(dz10,fscal,fiz1);
1104 fjx0 = _fjsp_madd_v2r8(dx10,fscal,fjx0);
1105 fjy0 = _fjsp_madd_v2r8(dy10,fscal,fjy0);
1106 fjz0 = _fjsp_madd_v2r8(dz10,fscal,fjz0);
1108 /**************************
1109 * CALCULATE INTERACTIONS *
1110 **************************/
1112 r20 = _fjsp_mul_v2r8(rsq20,rinv20);
1114 /* Compute parameters for interactions between i and j atoms */
1115 qq20 = _fjsp_mul_v2r8(iq2,jq0);
1117 /* Calculate table index by multiplying r with table scale and truncate to integer */
1118 rt = _fjsp_mul_v2r8(r20,vftabscale);
1119 itab_tmp = _fjsp_dtox_v2r8(rt);
1120 vfeps = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
1121 twovfeps = _fjsp_add_v2r8(vfeps,vfeps);
1122 _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
1127 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1128 Y = _fjsp_load_v2r8( vftab + vfconv.i[0] );
1129 F = _fjsp_setzero_v2r8();
1130 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
1131 G = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
1132 H = _fjsp_setzero_v2r8();
1133 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
1134 Fp = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
1135 FF = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
1136 felec = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,FF),_fjsp_mul_v2r8(vftabscale,rinv20)));
1140 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1142 /* Update vectorial force */
1143 fix2 = _fjsp_madd_v2r8(dx20,fscal,fix2);
1144 fiy2 = _fjsp_madd_v2r8(dy20,fscal,fiy2);
1145 fiz2 = _fjsp_madd_v2r8(dz20,fscal,fiz2);
1147 fjx0 = _fjsp_madd_v2r8(dx20,fscal,fjx0);
1148 fjy0 = _fjsp_madd_v2r8(dy20,fscal,fjy0);
1149 fjz0 = _fjsp_madd_v2r8(dz20,fscal,fjz0);
1151 gmx_fjsp_decrement_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1153 /* Inner loop uses 151 flops */
1156 /* End of innermost loop */
1158 gmx_fjsp_update_iforce_3atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1159 f+i_coord_offset,fshift+i_shift_offset);
1161 /* Increment number of inner iterations */
1162 inneriter += j_index_end - j_index_start;
1164 /* Outer loop uses 18 flops */
1167 /* Increment number of outer iterations */
1170 /* Update outer/inner flops */
1172 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*151);