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36 * Note: this file was generated by the GROMACS sparc64_hpc_ace_double kernel generator.
44 #include "../nb_kernel.h"
45 #include "types/simple.h"
46 #include "gromacs/legacyheaders/vec.h"
49 #include "kernelutil_sparc64_hpc_ace_double.h"
52 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_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_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 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_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
441 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
443 /* Calculate table index by multiplying r with table scale and truncate to integer */
444 rt = _fjsp_mul_v2r8(r00,vftabscale);
445 itab_tmp = _fjsp_dtox_v2r8(rt);
446 vfeps = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
447 twovfeps = _fjsp_add_v2r8(vfeps,vfeps);
448 _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
453 /* CUBIC SPLINE TABLE ELECTROSTATICS */
454 Y = _fjsp_load_v2r8( vftab + vfconv.i[0] );
455 F = _fjsp_setzero_v2r8();
456 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
457 G = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
458 H = _fjsp_setzero_v2r8();
459 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
460 Fp = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
461 VV = _fjsp_madd_v2r8(vfeps,Fp,Y);
462 velec = _fjsp_mul_v2r8(qq00,VV);
463 FF = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
464 felec = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq00,FF),_fjsp_mul_v2r8(vftabscale,rinv00)));
466 /* CUBIC SPLINE TABLE DISPERSION */
469 Y = _fjsp_load_v2r8( vftab + vfconv.i[0] );
470 F = _fjsp_setzero_v2r8();
471 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
472 G = _fjsp_load_v2r8( vftab + vfconv.i[0] + 2 );
473 H = _fjsp_setzero_v2r8();
474 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
475 Fp = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
476 VV = _fjsp_madd_v2r8(vfeps,Fp,Y);
477 vvdw6 = _fjsp_mul_v2r8(c6_00,VV);
478 FF = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
479 fvdw6 = _fjsp_mul_v2r8(c6_00,FF);
481 /* CUBIC SPLINE TABLE REPULSION */
482 Y = _fjsp_load_v2r8( vftab + vfconv.i[0] + 4 );
483 F = _fjsp_setzero_v2r8();
484 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
485 G = _fjsp_load_v2r8( vftab + vfconv.i[0] + 6 );
486 H = _fjsp_setzero_v2r8();
487 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
488 Fp = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
489 VV = _fjsp_madd_v2r8(vfeps,Fp,Y);
490 vvdw12 = _fjsp_mul_v2r8(c12_00,VV);
491 FF = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
492 fvdw12 = _fjsp_mul_v2r8(c12_00,FF);
493 vvdw = _fjsp_add_v2r8(vvdw12,vvdw6);
494 fvdw = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_add_v2r8(fvdw6,fvdw12),_fjsp_mul_v2r8(vftabscale,rinv00)));
496 /* Update potential sum for this i atom from the interaction with this j atom. */
497 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
498 velecsum = _fjsp_add_v2r8(velecsum,velec);
499 vvdw = _fjsp_unpacklo_v2r8(vvdw,_fjsp_setzero_v2r8());
500 vvdwsum = _fjsp_add_v2r8(vvdwsum,vvdw);
502 fscal = _fjsp_add_v2r8(felec,fvdw);
504 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
506 /* Update vectorial force */
507 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
508 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
509 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
511 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
512 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
513 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
515 /**************************
516 * CALCULATE INTERACTIONS *
517 **************************/
519 r10 = _fjsp_mul_v2r8(rsq10,rinv10);
521 /* Compute parameters for interactions between i and j atoms */
522 qq10 = _fjsp_mul_v2r8(iq1,jq0);
524 /* Calculate table index by multiplying r with table scale and truncate to integer */
525 rt = _fjsp_mul_v2r8(r10,vftabscale);
526 itab_tmp = _fjsp_dtox_v2r8(rt);
527 vfeps = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
528 twovfeps = _fjsp_add_v2r8(vfeps,vfeps);
529 _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
534 /* CUBIC SPLINE TABLE ELECTROSTATICS */
535 Y = _fjsp_load_v2r8( vftab + vfconv.i[0] );
536 F = _fjsp_setzero_v2r8();
537 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
538 G = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
539 H = _fjsp_setzero_v2r8();
540 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
541 Fp = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
542 VV = _fjsp_madd_v2r8(vfeps,Fp,Y);
543 velec = _fjsp_mul_v2r8(qq10,VV);
544 FF = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
545 felec = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,FF),_fjsp_mul_v2r8(vftabscale,rinv10)));
547 /* Update potential sum for this i atom from the interaction with this j atom. */
548 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
549 velecsum = _fjsp_add_v2r8(velecsum,velec);
553 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
555 /* Update vectorial force */
556 fix1 = _fjsp_madd_v2r8(dx10,fscal,fix1);
557 fiy1 = _fjsp_madd_v2r8(dy10,fscal,fiy1);
558 fiz1 = _fjsp_madd_v2r8(dz10,fscal,fiz1);
560 fjx0 = _fjsp_madd_v2r8(dx10,fscal,fjx0);
561 fjy0 = _fjsp_madd_v2r8(dy10,fscal,fjy0);
562 fjz0 = _fjsp_madd_v2r8(dz10,fscal,fjz0);
564 /**************************
565 * CALCULATE INTERACTIONS *
566 **************************/
568 r20 = _fjsp_mul_v2r8(rsq20,rinv20);
570 /* Compute parameters for interactions between i and j atoms */
571 qq20 = _fjsp_mul_v2r8(iq2,jq0);
573 /* Calculate table index by multiplying r with table scale and truncate to integer */
574 rt = _fjsp_mul_v2r8(r20,vftabscale);
575 itab_tmp = _fjsp_dtox_v2r8(rt);
576 vfeps = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
577 twovfeps = _fjsp_add_v2r8(vfeps,vfeps);
578 _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
583 /* CUBIC SPLINE TABLE ELECTROSTATICS */
584 Y = _fjsp_load_v2r8( vftab + vfconv.i[0] );
585 F = _fjsp_setzero_v2r8();
586 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
587 G = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
588 H = _fjsp_setzero_v2r8();
589 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
590 Fp = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
591 VV = _fjsp_madd_v2r8(vfeps,Fp,Y);
592 velec = _fjsp_mul_v2r8(qq20,VV);
593 FF = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
594 felec = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,FF),_fjsp_mul_v2r8(vftabscale,rinv20)));
596 /* Update potential sum for this i atom from the interaction with this j atom. */
597 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
598 velecsum = _fjsp_add_v2r8(velecsum,velec);
602 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
604 /* Update vectorial force */
605 fix2 = _fjsp_madd_v2r8(dx20,fscal,fix2);
606 fiy2 = _fjsp_madd_v2r8(dy20,fscal,fiy2);
607 fiz2 = _fjsp_madd_v2r8(dz20,fscal,fiz2);
609 fjx0 = _fjsp_madd_v2r8(dx20,fscal,fjx0);
610 fjy0 = _fjsp_madd_v2r8(dy20,fscal,fjy0);
611 fjz0 = _fjsp_madd_v2r8(dz20,fscal,fjz0);
613 gmx_fjsp_decrement_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0);
615 /* Inner loop uses 171 flops */
618 /* End of innermost loop */
620 gmx_fjsp_update_iforce_3atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
621 f+i_coord_offset,fshift+i_shift_offset);
624 /* Update potential energies */
625 gmx_fjsp_update_1pot_v2r8(velecsum,kernel_data->energygrp_elec+ggid);
626 gmx_fjsp_update_1pot_v2r8(vvdwsum,kernel_data->energygrp_vdw+ggid);
628 /* Increment number of inner iterations */
629 inneriter += j_index_end - j_index_start;
631 /* Outer loop uses 20 flops */
634 /* Increment number of outer iterations */
637 /* Update outer/inner flops */
639 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*171);
642 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwCSTab_GeomW3P1_F_sparc64_hpc_ace_double
643 * Electrostatics interaction: CubicSplineTable
644 * VdW interaction: CubicSplineTable
645 * Geometry: Water3-Particle
646 * Calculate force/pot: Force
649 nb_kernel_ElecCSTab_VdwCSTab_GeomW3P1_F_sparc64_hpc_ace_double
650 (t_nblist * gmx_restrict nlist,
651 rvec * gmx_restrict xx,
652 rvec * gmx_restrict ff,
653 t_forcerec * gmx_restrict fr,
654 t_mdatoms * gmx_restrict mdatoms,
655 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
656 t_nrnb * gmx_restrict nrnb)
658 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
659 * just 0 for non-waters.
660 * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
661 * jnr indices corresponding to data put in the four positions in the SIMD register.
663 int i_shift_offset,i_coord_offset,outeriter,inneriter;
664 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
666 int j_coord_offsetA,j_coord_offsetB;
667 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
669 real *shiftvec,*fshift,*x,*f;
670 _fjsp_v2r8 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
672 _fjsp_v2r8 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
674 _fjsp_v2r8 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
676 _fjsp_v2r8 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
677 int vdwjidx0A,vdwjidx0B;
678 _fjsp_v2r8 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
679 _fjsp_v2r8 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
680 _fjsp_v2r8 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
681 _fjsp_v2r8 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
682 _fjsp_v2r8 velec,felec,velecsum,facel,crf,krf,krf2;
685 _fjsp_v2r8 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
688 _fjsp_v2r8 one_sixth = gmx_fjsp_set1_v2r8(1.0/6.0);
689 _fjsp_v2r8 one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
690 _fjsp_v2r8 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
693 _fjsp_v2r8 dummy_mask,cutoff_mask;
694 _fjsp_v2r8 one = gmx_fjsp_set1_v2r8(1.0);
695 _fjsp_v2r8 two = gmx_fjsp_set1_v2r8(2.0);
696 union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
703 jindex = nlist->jindex;
705 shiftidx = nlist->shift;
707 shiftvec = fr->shift_vec[0];
708 fshift = fr->fshift[0];
709 facel = gmx_fjsp_set1_v2r8(fr->epsfac);
710 charge = mdatoms->chargeA;
711 nvdwtype = fr->ntype;
713 vdwtype = mdatoms->typeA;
715 vftab = kernel_data->table_elec_vdw->data;
716 vftabscale = gmx_fjsp_set1_v2r8(kernel_data->table_elec_vdw->scale);
718 /* Setup water-specific parameters */
719 inr = nlist->iinr[0];
720 iq0 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+0]));
721 iq1 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
722 iq2 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
723 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
725 /* Avoid stupid compiler warnings */
733 /* Start outer loop over neighborlists */
734 for(iidx=0; iidx<nri; iidx++)
736 /* Load shift vector for this list */
737 i_shift_offset = DIM*shiftidx[iidx];
739 /* Load limits for loop over neighbors */
740 j_index_start = jindex[iidx];
741 j_index_end = jindex[iidx+1];
743 /* Get outer coordinate index */
745 i_coord_offset = DIM*inr;
747 /* Load i particle coords and add shift vector */
748 gmx_fjsp_load_shift_and_3rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
749 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
751 fix0 = _fjsp_setzero_v2r8();
752 fiy0 = _fjsp_setzero_v2r8();
753 fiz0 = _fjsp_setzero_v2r8();
754 fix1 = _fjsp_setzero_v2r8();
755 fiy1 = _fjsp_setzero_v2r8();
756 fiz1 = _fjsp_setzero_v2r8();
757 fix2 = _fjsp_setzero_v2r8();
758 fiy2 = _fjsp_setzero_v2r8();
759 fiz2 = _fjsp_setzero_v2r8();
761 /* Start inner kernel loop */
762 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
765 /* Get j neighbor index, and coordinate index */
768 j_coord_offsetA = DIM*jnrA;
769 j_coord_offsetB = DIM*jnrB;
771 /* load j atom coordinates */
772 gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
775 /* Calculate displacement vector */
776 dx00 = _fjsp_sub_v2r8(ix0,jx0);
777 dy00 = _fjsp_sub_v2r8(iy0,jy0);
778 dz00 = _fjsp_sub_v2r8(iz0,jz0);
779 dx10 = _fjsp_sub_v2r8(ix1,jx0);
780 dy10 = _fjsp_sub_v2r8(iy1,jy0);
781 dz10 = _fjsp_sub_v2r8(iz1,jz0);
782 dx20 = _fjsp_sub_v2r8(ix2,jx0);
783 dy20 = _fjsp_sub_v2r8(iy2,jy0);
784 dz20 = _fjsp_sub_v2r8(iz2,jz0);
786 /* Calculate squared distance and things based on it */
787 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
788 rsq10 = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
789 rsq20 = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
791 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
792 rinv10 = gmx_fjsp_invsqrt_v2r8(rsq10);
793 rinv20 = gmx_fjsp_invsqrt_v2r8(rsq20);
795 /* Load parameters for j particles */
796 jq0 = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
797 vdwjidx0A = 2*vdwtype[jnrA+0];
798 vdwjidx0B = 2*vdwtype[jnrB+0];
800 fjx0 = _fjsp_setzero_v2r8();
801 fjy0 = _fjsp_setzero_v2r8();
802 fjz0 = _fjsp_setzero_v2r8();
804 /**************************
805 * CALCULATE INTERACTIONS *
806 **************************/
808 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
810 /* Compute parameters for interactions between i and j atoms */
811 qq00 = _fjsp_mul_v2r8(iq0,jq0);
812 gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
813 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
815 /* Calculate table index by multiplying r with table scale and truncate to integer */
816 rt = _fjsp_mul_v2r8(r00,vftabscale);
817 itab_tmp = _fjsp_dtox_v2r8(rt);
818 vfeps = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
819 twovfeps = _fjsp_add_v2r8(vfeps,vfeps);
820 _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
825 /* CUBIC SPLINE TABLE ELECTROSTATICS */
826 Y = _fjsp_load_v2r8( vftab + vfconv.i[0] );
827 F = _fjsp_load_v2r8( vftab + vfconv.i[1] );
828 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
829 G = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
830 H = _fjsp_load_v2r8( vftab + vfconv.i[1] +2);
831 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
832 Fp = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
833 FF = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
834 felec = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq00,FF),_fjsp_mul_v2r8(vftabscale,rinv00)));
836 /* CUBIC SPLINE TABLE DISPERSION */
839 Y = _fjsp_load_v2r8( vftab + vfconv.i[0] );
840 F = _fjsp_load_v2r8( vftab + vfconv.i[1] );
841 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
842 G = _fjsp_load_v2r8( vftab + vfconv.i[0] + 2 );
843 H = _fjsp_load_v2r8( vftab + vfconv.i[1] + 2 );
844 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
845 Fp = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
846 FF = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
847 fvdw6 = _fjsp_mul_v2r8(c6_00,FF);
849 /* CUBIC SPLINE TABLE REPULSION */
850 Y = _fjsp_load_v2r8( vftab + vfconv.i[0] + 4 );
851 F = _fjsp_load_v2r8( vftab + vfconv.i[1] + 4 );
852 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
853 G = _fjsp_load_v2r8( vftab + vfconv.i[0] + 6 );
854 H = _fjsp_load_v2r8( vftab + vfconv.i[1] + 6 );
855 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
856 Fp = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
857 FF = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
858 fvdw12 = _fjsp_mul_v2r8(c12_00,FF);
859 fvdw = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_add_v2r8(fvdw6,fvdw12),_fjsp_mul_v2r8(vftabscale,rinv00)));
861 fscal = _fjsp_add_v2r8(felec,fvdw);
863 /* Update vectorial force */
864 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
865 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
866 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
868 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
869 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
870 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
872 /**************************
873 * CALCULATE INTERACTIONS *
874 **************************/
876 r10 = _fjsp_mul_v2r8(rsq10,rinv10);
878 /* Compute parameters for interactions between i and j atoms */
879 qq10 = _fjsp_mul_v2r8(iq1,jq0);
881 /* Calculate table index by multiplying r with table scale and truncate to integer */
882 rt = _fjsp_mul_v2r8(r10,vftabscale);
883 itab_tmp = _fjsp_dtox_v2r8(rt);
884 vfeps = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
885 twovfeps = _fjsp_add_v2r8(vfeps,vfeps);
886 _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
891 /* CUBIC SPLINE TABLE ELECTROSTATICS */
892 Y = _fjsp_load_v2r8( vftab + vfconv.i[0] );
893 F = _fjsp_load_v2r8( vftab + vfconv.i[1] );
894 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
895 G = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
896 H = _fjsp_load_v2r8( vftab + vfconv.i[1] +2);
897 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
898 Fp = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
899 FF = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
900 felec = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,FF),_fjsp_mul_v2r8(vftabscale,rinv10)));
904 /* Update vectorial force */
905 fix1 = _fjsp_madd_v2r8(dx10,fscal,fix1);
906 fiy1 = _fjsp_madd_v2r8(dy10,fscal,fiy1);
907 fiz1 = _fjsp_madd_v2r8(dz10,fscal,fiz1);
909 fjx0 = _fjsp_madd_v2r8(dx10,fscal,fjx0);
910 fjy0 = _fjsp_madd_v2r8(dy10,fscal,fjy0);
911 fjz0 = _fjsp_madd_v2r8(dz10,fscal,fjz0);
913 /**************************
914 * CALCULATE INTERACTIONS *
915 **************************/
917 r20 = _fjsp_mul_v2r8(rsq20,rinv20);
919 /* Compute parameters for interactions between i and j atoms */
920 qq20 = _fjsp_mul_v2r8(iq2,jq0);
922 /* Calculate table index by multiplying r with table scale and truncate to integer */
923 rt = _fjsp_mul_v2r8(r20,vftabscale);
924 itab_tmp = _fjsp_dtox_v2r8(rt);
925 vfeps = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
926 twovfeps = _fjsp_add_v2r8(vfeps,vfeps);
927 _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
932 /* CUBIC SPLINE TABLE ELECTROSTATICS */
933 Y = _fjsp_load_v2r8( vftab + vfconv.i[0] );
934 F = _fjsp_load_v2r8( vftab + vfconv.i[1] );
935 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
936 G = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
937 H = _fjsp_load_v2r8( vftab + vfconv.i[1] +2);
938 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
939 Fp = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
940 FF = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
941 felec = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,FF),_fjsp_mul_v2r8(vftabscale,rinv20)));
945 /* Update vectorial force */
946 fix2 = _fjsp_madd_v2r8(dx20,fscal,fix2);
947 fiy2 = _fjsp_madd_v2r8(dy20,fscal,fiy2);
948 fiz2 = _fjsp_madd_v2r8(dz20,fscal,fiz2);
950 fjx0 = _fjsp_madd_v2r8(dx20,fscal,fjx0);
951 fjy0 = _fjsp_madd_v2r8(dy20,fscal,fjy0);
952 fjz0 = _fjsp_madd_v2r8(dz20,fscal,fjz0);
954 gmx_fjsp_decrement_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
956 /* Inner loop uses 151 flops */
963 j_coord_offsetA = DIM*jnrA;
965 /* load j atom coordinates */
966 gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
969 /* Calculate displacement vector */
970 dx00 = _fjsp_sub_v2r8(ix0,jx0);
971 dy00 = _fjsp_sub_v2r8(iy0,jy0);
972 dz00 = _fjsp_sub_v2r8(iz0,jz0);
973 dx10 = _fjsp_sub_v2r8(ix1,jx0);
974 dy10 = _fjsp_sub_v2r8(iy1,jy0);
975 dz10 = _fjsp_sub_v2r8(iz1,jz0);
976 dx20 = _fjsp_sub_v2r8(ix2,jx0);
977 dy20 = _fjsp_sub_v2r8(iy2,jy0);
978 dz20 = _fjsp_sub_v2r8(iz2,jz0);
980 /* Calculate squared distance and things based on it */
981 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
982 rsq10 = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
983 rsq20 = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
985 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
986 rinv10 = gmx_fjsp_invsqrt_v2r8(rsq10);
987 rinv20 = gmx_fjsp_invsqrt_v2r8(rsq20);
989 /* Load parameters for j particles */
990 jq0 = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
991 vdwjidx0A = 2*vdwtype[jnrA+0];
993 fjx0 = _fjsp_setzero_v2r8();
994 fjy0 = _fjsp_setzero_v2r8();
995 fjz0 = _fjsp_setzero_v2r8();
997 /**************************
998 * CALCULATE INTERACTIONS *
999 **************************/
1001 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
1003 /* Compute parameters for interactions between i and j atoms */
1004 qq00 = _fjsp_mul_v2r8(iq0,jq0);
1005 gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
1006 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
1008 /* Calculate table index by multiplying r with table scale and truncate to integer */
1009 rt = _fjsp_mul_v2r8(r00,vftabscale);
1010 itab_tmp = _fjsp_dtox_v2r8(rt);
1011 vfeps = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
1012 twovfeps = _fjsp_add_v2r8(vfeps,vfeps);
1013 _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
1018 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1019 Y = _fjsp_load_v2r8( vftab + vfconv.i[0] );
1020 F = _fjsp_setzero_v2r8();
1021 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
1022 G = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
1023 H = _fjsp_setzero_v2r8();
1024 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
1025 Fp = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
1026 FF = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
1027 felec = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq00,FF),_fjsp_mul_v2r8(vftabscale,rinv00)));
1029 /* CUBIC SPLINE TABLE DISPERSION */
1032 Y = _fjsp_load_v2r8( vftab + vfconv.i[0] );
1033 F = _fjsp_setzero_v2r8();
1034 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
1035 G = _fjsp_load_v2r8( vftab + vfconv.i[0] + 2 );
1036 H = _fjsp_setzero_v2r8();
1037 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
1038 Fp = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
1039 FF = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
1040 fvdw6 = _fjsp_mul_v2r8(c6_00,FF);
1042 /* CUBIC SPLINE TABLE REPULSION */
1043 Y = _fjsp_load_v2r8( vftab + vfconv.i[0] + 4 );
1044 F = _fjsp_setzero_v2r8();
1045 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
1046 G = _fjsp_load_v2r8( vftab + vfconv.i[0] + 6 );
1047 H = _fjsp_setzero_v2r8();
1048 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
1049 Fp = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
1050 FF = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
1051 fvdw12 = _fjsp_mul_v2r8(c12_00,FF);
1052 fvdw = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_add_v2r8(fvdw6,fvdw12),_fjsp_mul_v2r8(vftabscale,rinv00)));
1054 fscal = _fjsp_add_v2r8(felec,fvdw);
1056 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1058 /* Update vectorial force */
1059 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
1060 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
1061 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
1063 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
1064 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
1065 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
1067 /**************************
1068 * CALCULATE INTERACTIONS *
1069 **************************/
1071 r10 = _fjsp_mul_v2r8(rsq10,rinv10);
1073 /* Compute parameters for interactions between i and j atoms */
1074 qq10 = _fjsp_mul_v2r8(iq1,jq0);
1076 /* Calculate table index by multiplying r with table scale and truncate to integer */
1077 rt = _fjsp_mul_v2r8(r10,vftabscale);
1078 itab_tmp = _fjsp_dtox_v2r8(rt);
1079 vfeps = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
1080 twovfeps = _fjsp_add_v2r8(vfeps,vfeps);
1081 _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
1086 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1087 Y = _fjsp_load_v2r8( vftab + vfconv.i[0] );
1088 F = _fjsp_setzero_v2r8();
1089 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
1090 G = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
1091 H = _fjsp_setzero_v2r8();
1092 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
1093 Fp = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
1094 FF = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
1095 felec = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,FF),_fjsp_mul_v2r8(vftabscale,rinv10)));
1099 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1101 /* Update vectorial force */
1102 fix1 = _fjsp_madd_v2r8(dx10,fscal,fix1);
1103 fiy1 = _fjsp_madd_v2r8(dy10,fscal,fiy1);
1104 fiz1 = _fjsp_madd_v2r8(dz10,fscal,fiz1);
1106 fjx0 = _fjsp_madd_v2r8(dx10,fscal,fjx0);
1107 fjy0 = _fjsp_madd_v2r8(dy10,fscal,fjy0);
1108 fjz0 = _fjsp_madd_v2r8(dz10,fscal,fjz0);
1110 /**************************
1111 * CALCULATE INTERACTIONS *
1112 **************************/
1114 r20 = _fjsp_mul_v2r8(rsq20,rinv20);
1116 /* Compute parameters for interactions between i and j atoms */
1117 qq20 = _fjsp_mul_v2r8(iq2,jq0);
1119 /* Calculate table index by multiplying r with table scale and truncate to integer */
1120 rt = _fjsp_mul_v2r8(r20,vftabscale);
1121 itab_tmp = _fjsp_dtox_v2r8(rt);
1122 vfeps = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
1123 twovfeps = _fjsp_add_v2r8(vfeps,vfeps);
1124 _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
1129 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1130 Y = _fjsp_load_v2r8( vftab + vfconv.i[0] );
1131 F = _fjsp_setzero_v2r8();
1132 GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
1133 G = _fjsp_load_v2r8( vftab + vfconv.i[0] +2);
1134 H = _fjsp_setzero_v2r8();
1135 GMX_FJSP_TRANSPOSE2_V2R8(G,H);
1136 Fp = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(vfeps,H,G),F);
1137 FF = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twovfeps,H,G),vfeps,Fp);
1138 felec = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,FF),_fjsp_mul_v2r8(vftabscale,rinv20)));
1142 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1144 /* Update vectorial force */
1145 fix2 = _fjsp_madd_v2r8(dx20,fscal,fix2);
1146 fiy2 = _fjsp_madd_v2r8(dy20,fscal,fiy2);
1147 fiz2 = _fjsp_madd_v2r8(dz20,fscal,fiz2);
1149 fjx0 = _fjsp_madd_v2r8(dx20,fscal,fjx0);
1150 fjy0 = _fjsp_madd_v2r8(dy20,fscal,fjy0);
1151 fjz0 = _fjsp_madd_v2r8(dz20,fscal,fjz0);
1153 gmx_fjsp_decrement_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1155 /* Inner loop uses 151 flops */
1158 /* End of innermost loop */
1160 gmx_fjsp_update_iforce_3atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1161 f+i_coord_offset,fshift+i_shift_offset);
1163 /* Increment number of inner iterations */
1164 inneriter += j_index_end - j_index_start;
1166 /* Outer loop uses 18 flops */
1169 /* Increment number of outer iterations */
1172 /* Update outer/inner flops */
1174 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*151);