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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 "gromacs/legacyheaders/types/simple.h"
46 #include "gromacs/math/vec.h"
47 #include "gromacs/legacyheaders/nrnb.h"
49 #include "kernelutil_sparc64_hpc_ace_double.h"
52 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJ_GeomW4P1_VF_sparc64_hpc_ace_double
53 * Electrostatics interaction: Ewald
54 * VdW interaction: LennardJones
55 * Geometry: Water4-Particle
56 * Calculate force/pot: PotentialAndForce
59 nb_kernel_ElecEw_VdwLJ_GeomW4P1_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;
88 _fjsp_v2r8 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
89 int vdwjidx0A,vdwjidx0B;
90 _fjsp_v2r8 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
91 _fjsp_v2r8 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
92 _fjsp_v2r8 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
93 _fjsp_v2r8 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
94 _fjsp_v2r8 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
95 _fjsp_v2r8 velec,felec,velecsum,facel,crf,krf,krf2;
98 _fjsp_v2r8 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
101 _fjsp_v2r8 one_sixth = gmx_fjsp_set1_v2r8(1.0/6.0);
102 _fjsp_v2r8 one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
103 _fjsp_v2r8 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
106 _fjsp_v2r8 dummy_mask,cutoff_mask;
107 _fjsp_v2r8 one = gmx_fjsp_set1_v2r8(1.0);
108 _fjsp_v2r8 two = gmx_fjsp_set1_v2r8(2.0);
109 union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
116 jindex = nlist->jindex;
118 shiftidx = nlist->shift;
120 shiftvec = fr->shift_vec[0];
121 fshift = fr->fshift[0];
122 facel = gmx_fjsp_set1_v2r8(fr->epsfac);
123 charge = mdatoms->chargeA;
124 nvdwtype = fr->ntype;
126 vdwtype = mdatoms->typeA;
128 sh_ewald = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
129 ewtab = fr->ic->tabq_coul_FDV0;
130 ewtabscale = gmx_fjsp_set1_v2r8(fr->ic->tabq_scale);
131 ewtabhalfspace = gmx_fjsp_set1_v2r8(0.5/fr->ic->tabq_scale);
133 /* Setup water-specific parameters */
134 inr = nlist->iinr[0];
135 iq1 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
136 iq2 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
137 iq3 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+3]));
138 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
140 /* Avoid stupid compiler warnings */
148 /* Start outer loop over neighborlists */
149 for(iidx=0; iidx<nri; iidx++)
151 /* Load shift vector for this list */
152 i_shift_offset = DIM*shiftidx[iidx];
154 /* Load limits for loop over neighbors */
155 j_index_start = jindex[iidx];
156 j_index_end = jindex[iidx+1];
158 /* Get outer coordinate index */
160 i_coord_offset = DIM*inr;
162 /* Load i particle coords and add shift vector */
163 gmx_fjsp_load_shift_and_4rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
164 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
166 fix0 = _fjsp_setzero_v2r8();
167 fiy0 = _fjsp_setzero_v2r8();
168 fiz0 = _fjsp_setzero_v2r8();
169 fix1 = _fjsp_setzero_v2r8();
170 fiy1 = _fjsp_setzero_v2r8();
171 fiz1 = _fjsp_setzero_v2r8();
172 fix2 = _fjsp_setzero_v2r8();
173 fiy2 = _fjsp_setzero_v2r8();
174 fiz2 = _fjsp_setzero_v2r8();
175 fix3 = _fjsp_setzero_v2r8();
176 fiy3 = _fjsp_setzero_v2r8();
177 fiz3 = _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);
207 dx30 = _fjsp_sub_v2r8(ix3,jx0);
208 dy30 = _fjsp_sub_v2r8(iy3,jy0);
209 dz30 = _fjsp_sub_v2r8(iz3,jz0);
211 /* Calculate squared distance and things based on it */
212 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
213 rsq10 = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
214 rsq20 = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
215 rsq30 = gmx_fjsp_calc_rsq_v2r8(dx30,dy30,dz30);
217 rinv10 = gmx_fjsp_invsqrt_v2r8(rsq10);
218 rinv20 = gmx_fjsp_invsqrt_v2r8(rsq20);
219 rinv30 = gmx_fjsp_invsqrt_v2r8(rsq30);
221 rinvsq00 = gmx_fjsp_inv_v2r8(rsq00);
222 rinvsq10 = _fjsp_mul_v2r8(rinv10,rinv10);
223 rinvsq20 = _fjsp_mul_v2r8(rinv20,rinv20);
224 rinvsq30 = _fjsp_mul_v2r8(rinv30,rinv30);
226 /* Load parameters for j particles */
227 jq0 = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
228 vdwjidx0A = 2*vdwtype[jnrA+0];
229 vdwjidx0B = 2*vdwtype[jnrB+0];
231 fjx0 = _fjsp_setzero_v2r8();
232 fjy0 = _fjsp_setzero_v2r8();
233 fjz0 = _fjsp_setzero_v2r8();
235 /**************************
236 * CALCULATE INTERACTIONS *
237 **************************/
239 /* Compute parameters for interactions between i and j atoms */
240 gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
241 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
243 /* LENNARD-JONES DISPERSION/REPULSION */
245 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
246 vvdw6 = _fjsp_mul_v2r8(c6_00,rinvsix);
247 vvdw12 = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
248 vvdw = _fjsp_msub_v2r8( vvdw12,one_twelfth, _fjsp_mul_v2r8(vvdw6,one_sixth) );
249 fvdw = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
251 /* Update potential sum for this i atom from the interaction with this j atom. */
252 vvdwsum = _fjsp_add_v2r8(vvdwsum,vvdw);
256 /* Update vectorial force */
257 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
258 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
259 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
261 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
262 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
263 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
265 /**************************
266 * CALCULATE INTERACTIONS *
267 **************************/
269 r10 = _fjsp_mul_v2r8(rsq10,rinv10);
271 /* Compute parameters for interactions between i and j atoms */
272 qq10 = _fjsp_mul_v2r8(iq1,jq0);
274 /* EWALD ELECTROSTATICS */
276 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
277 ewrt = _fjsp_mul_v2r8(r10,ewtabscale);
278 itab_tmp = _fjsp_dtox_v2r8(ewrt);
279 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
280 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
282 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
283 ewtabD = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
284 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
285 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
286 ewtabFn = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
287 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
288 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
289 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
290 velec = _fjsp_mul_v2r8(qq10,_fjsp_sub_v2r8(rinv10,velec));
291 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,rinv10),_fjsp_sub_v2r8(rinvsq10,felec));
293 /* Update potential sum for this i atom from the interaction with this j atom. */
294 velecsum = _fjsp_add_v2r8(velecsum,velec);
298 /* Update vectorial force */
299 fix1 = _fjsp_madd_v2r8(dx10,fscal,fix1);
300 fiy1 = _fjsp_madd_v2r8(dy10,fscal,fiy1);
301 fiz1 = _fjsp_madd_v2r8(dz10,fscal,fiz1);
303 fjx0 = _fjsp_madd_v2r8(dx10,fscal,fjx0);
304 fjy0 = _fjsp_madd_v2r8(dy10,fscal,fjy0);
305 fjz0 = _fjsp_madd_v2r8(dz10,fscal,fjz0);
307 /**************************
308 * CALCULATE INTERACTIONS *
309 **************************/
311 r20 = _fjsp_mul_v2r8(rsq20,rinv20);
313 /* Compute parameters for interactions between i and j atoms */
314 qq20 = _fjsp_mul_v2r8(iq2,jq0);
316 /* EWALD ELECTROSTATICS */
318 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
319 ewrt = _fjsp_mul_v2r8(r20,ewtabscale);
320 itab_tmp = _fjsp_dtox_v2r8(ewrt);
321 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
322 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
324 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
325 ewtabD = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
326 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
327 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
328 ewtabFn = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
329 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
330 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
331 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
332 velec = _fjsp_mul_v2r8(qq20,_fjsp_sub_v2r8(rinv20,velec));
333 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,rinv20),_fjsp_sub_v2r8(rinvsq20,felec));
335 /* Update potential sum for this i atom from the interaction with this j atom. */
336 velecsum = _fjsp_add_v2r8(velecsum,velec);
340 /* Update vectorial force */
341 fix2 = _fjsp_madd_v2r8(dx20,fscal,fix2);
342 fiy2 = _fjsp_madd_v2r8(dy20,fscal,fiy2);
343 fiz2 = _fjsp_madd_v2r8(dz20,fscal,fiz2);
345 fjx0 = _fjsp_madd_v2r8(dx20,fscal,fjx0);
346 fjy0 = _fjsp_madd_v2r8(dy20,fscal,fjy0);
347 fjz0 = _fjsp_madd_v2r8(dz20,fscal,fjz0);
349 /**************************
350 * CALCULATE INTERACTIONS *
351 **************************/
353 r30 = _fjsp_mul_v2r8(rsq30,rinv30);
355 /* Compute parameters for interactions between i and j atoms */
356 qq30 = _fjsp_mul_v2r8(iq3,jq0);
358 /* EWALD ELECTROSTATICS */
360 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
361 ewrt = _fjsp_mul_v2r8(r30,ewtabscale);
362 itab_tmp = _fjsp_dtox_v2r8(ewrt);
363 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
364 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
366 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
367 ewtabD = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
368 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
369 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
370 ewtabFn = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
371 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
372 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
373 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
374 velec = _fjsp_mul_v2r8(qq30,_fjsp_sub_v2r8(rinv30,velec));
375 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq30,rinv30),_fjsp_sub_v2r8(rinvsq30,felec));
377 /* Update potential sum for this i atom from the interaction with this j atom. */
378 velecsum = _fjsp_add_v2r8(velecsum,velec);
382 /* Update vectorial force */
383 fix3 = _fjsp_madd_v2r8(dx30,fscal,fix3);
384 fiy3 = _fjsp_madd_v2r8(dy30,fscal,fiy3);
385 fiz3 = _fjsp_madd_v2r8(dz30,fscal,fiz3);
387 fjx0 = _fjsp_madd_v2r8(dx30,fscal,fjx0);
388 fjy0 = _fjsp_madd_v2r8(dy30,fscal,fjy0);
389 fjz0 = _fjsp_madd_v2r8(dz30,fscal,fjz0);
391 gmx_fjsp_decrement_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
393 /* Inner loop uses 170 flops */
400 j_coord_offsetA = DIM*jnrA;
402 /* load j atom coordinates */
403 gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
406 /* Calculate displacement vector */
407 dx00 = _fjsp_sub_v2r8(ix0,jx0);
408 dy00 = _fjsp_sub_v2r8(iy0,jy0);
409 dz00 = _fjsp_sub_v2r8(iz0,jz0);
410 dx10 = _fjsp_sub_v2r8(ix1,jx0);
411 dy10 = _fjsp_sub_v2r8(iy1,jy0);
412 dz10 = _fjsp_sub_v2r8(iz1,jz0);
413 dx20 = _fjsp_sub_v2r8(ix2,jx0);
414 dy20 = _fjsp_sub_v2r8(iy2,jy0);
415 dz20 = _fjsp_sub_v2r8(iz2,jz0);
416 dx30 = _fjsp_sub_v2r8(ix3,jx0);
417 dy30 = _fjsp_sub_v2r8(iy3,jy0);
418 dz30 = _fjsp_sub_v2r8(iz3,jz0);
420 /* Calculate squared distance and things based on it */
421 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
422 rsq10 = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
423 rsq20 = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
424 rsq30 = gmx_fjsp_calc_rsq_v2r8(dx30,dy30,dz30);
426 rinv10 = gmx_fjsp_invsqrt_v2r8(rsq10);
427 rinv20 = gmx_fjsp_invsqrt_v2r8(rsq20);
428 rinv30 = gmx_fjsp_invsqrt_v2r8(rsq30);
430 rinvsq00 = gmx_fjsp_inv_v2r8(rsq00);
431 rinvsq10 = _fjsp_mul_v2r8(rinv10,rinv10);
432 rinvsq20 = _fjsp_mul_v2r8(rinv20,rinv20);
433 rinvsq30 = _fjsp_mul_v2r8(rinv30,rinv30);
435 /* Load parameters for j particles */
436 jq0 = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
437 vdwjidx0A = 2*vdwtype[jnrA+0];
439 fjx0 = _fjsp_setzero_v2r8();
440 fjy0 = _fjsp_setzero_v2r8();
441 fjz0 = _fjsp_setzero_v2r8();
443 /**************************
444 * CALCULATE INTERACTIONS *
445 **************************/
447 /* Compute parameters for interactions between i and j atoms */
448 gmx_fjsp_load_1pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
450 /* LENNARD-JONES DISPERSION/REPULSION */
452 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
453 vvdw6 = _fjsp_mul_v2r8(c6_00,rinvsix);
454 vvdw12 = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
455 vvdw = _fjsp_msub_v2r8( vvdw12,one_twelfth, _fjsp_mul_v2r8(vvdw6,one_sixth) );
456 fvdw = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
458 /* Update potential sum for this i atom from the interaction with this j atom. */
459 vvdw = _fjsp_unpacklo_v2r8(vvdw,_fjsp_setzero_v2r8());
460 vvdwsum = _fjsp_add_v2r8(vvdwsum,vvdw);
464 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
466 /* Update vectorial force */
467 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
468 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
469 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
471 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
472 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
473 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
475 /**************************
476 * CALCULATE INTERACTIONS *
477 **************************/
479 r10 = _fjsp_mul_v2r8(rsq10,rinv10);
481 /* Compute parameters for interactions between i and j atoms */
482 qq10 = _fjsp_mul_v2r8(iq1,jq0);
484 /* EWALD ELECTROSTATICS */
486 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
487 ewrt = _fjsp_mul_v2r8(r10,ewtabscale);
488 itab_tmp = _fjsp_dtox_v2r8(ewrt);
489 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
490 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
492 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
493 ewtabD = _fjsp_setzero_v2r8();
494 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
495 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
496 ewtabFn = _fjsp_setzero_v2r8();
497 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
498 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
499 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
500 velec = _fjsp_mul_v2r8(qq10,_fjsp_sub_v2r8(rinv10,velec));
501 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,rinv10),_fjsp_sub_v2r8(rinvsq10,felec));
503 /* Update potential sum for this i atom from the interaction with this j atom. */
504 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
505 velecsum = _fjsp_add_v2r8(velecsum,velec);
509 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
511 /* Update vectorial force */
512 fix1 = _fjsp_madd_v2r8(dx10,fscal,fix1);
513 fiy1 = _fjsp_madd_v2r8(dy10,fscal,fiy1);
514 fiz1 = _fjsp_madd_v2r8(dz10,fscal,fiz1);
516 fjx0 = _fjsp_madd_v2r8(dx10,fscal,fjx0);
517 fjy0 = _fjsp_madd_v2r8(dy10,fscal,fjy0);
518 fjz0 = _fjsp_madd_v2r8(dz10,fscal,fjz0);
520 /**************************
521 * CALCULATE INTERACTIONS *
522 **************************/
524 r20 = _fjsp_mul_v2r8(rsq20,rinv20);
526 /* Compute parameters for interactions between i and j atoms */
527 qq20 = _fjsp_mul_v2r8(iq2,jq0);
529 /* EWALD ELECTROSTATICS */
531 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
532 ewrt = _fjsp_mul_v2r8(r20,ewtabscale);
533 itab_tmp = _fjsp_dtox_v2r8(ewrt);
534 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
535 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
537 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
538 ewtabD = _fjsp_setzero_v2r8();
539 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
540 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
541 ewtabFn = _fjsp_setzero_v2r8();
542 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
543 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
544 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
545 velec = _fjsp_mul_v2r8(qq20,_fjsp_sub_v2r8(rinv20,velec));
546 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,rinv20),_fjsp_sub_v2r8(rinvsq20,felec));
548 /* Update potential sum for this i atom from the interaction with this j atom. */
549 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
550 velecsum = _fjsp_add_v2r8(velecsum,velec);
554 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
556 /* Update vectorial force */
557 fix2 = _fjsp_madd_v2r8(dx20,fscal,fix2);
558 fiy2 = _fjsp_madd_v2r8(dy20,fscal,fiy2);
559 fiz2 = _fjsp_madd_v2r8(dz20,fscal,fiz2);
561 fjx0 = _fjsp_madd_v2r8(dx20,fscal,fjx0);
562 fjy0 = _fjsp_madd_v2r8(dy20,fscal,fjy0);
563 fjz0 = _fjsp_madd_v2r8(dz20,fscal,fjz0);
565 /**************************
566 * CALCULATE INTERACTIONS *
567 **************************/
569 r30 = _fjsp_mul_v2r8(rsq30,rinv30);
571 /* Compute parameters for interactions between i and j atoms */
572 qq30 = _fjsp_mul_v2r8(iq3,jq0);
574 /* EWALD ELECTROSTATICS */
576 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
577 ewrt = _fjsp_mul_v2r8(r30,ewtabscale);
578 itab_tmp = _fjsp_dtox_v2r8(ewrt);
579 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
580 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
582 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
583 ewtabD = _fjsp_setzero_v2r8();
584 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
585 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
586 ewtabFn = _fjsp_setzero_v2r8();
587 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
588 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
589 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
590 velec = _fjsp_mul_v2r8(qq30,_fjsp_sub_v2r8(rinv30,velec));
591 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq30,rinv30),_fjsp_sub_v2r8(rinvsq30,felec));
593 /* Update potential sum for this i atom from the interaction with this j atom. */
594 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
595 velecsum = _fjsp_add_v2r8(velecsum,velec);
599 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
601 /* Update vectorial force */
602 fix3 = _fjsp_madd_v2r8(dx30,fscal,fix3);
603 fiy3 = _fjsp_madd_v2r8(dy30,fscal,fiy3);
604 fiz3 = _fjsp_madd_v2r8(dz30,fscal,fiz3);
606 fjx0 = _fjsp_madd_v2r8(dx30,fscal,fjx0);
607 fjy0 = _fjsp_madd_v2r8(dy30,fscal,fjy0);
608 fjz0 = _fjsp_madd_v2r8(dz30,fscal,fjz0);
610 gmx_fjsp_decrement_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0);
612 /* Inner loop uses 170 flops */
615 /* End of innermost loop */
617 gmx_fjsp_update_iforce_4atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
618 f+i_coord_offset,fshift+i_shift_offset);
621 /* Update potential energies */
622 gmx_fjsp_update_1pot_v2r8(velecsum,kernel_data->energygrp_elec+ggid);
623 gmx_fjsp_update_1pot_v2r8(vvdwsum,kernel_data->energygrp_vdw+ggid);
625 /* Increment number of inner iterations */
626 inneriter += j_index_end - j_index_start;
628 /* Outer loop uses 26 flops */
631 /* Increment number of outer iterations */
634 /* Update outer/inner flops */
636 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*170);
639 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJ_GeomW4P1_F_sparc64_hpc_ace_double
640 * Electrostatics interaction: Ewald
641 * VdW interaction: LennardJones
642 * Geometry: Water4-Particle
643 * Calculate force/pot: Force
646 nb_kernel_ElecEw_VdwLJ_GeomW4P1_F_sparc64_hpc_ace_double
647 (t_nblist * gmx_restrict nlist,
648 rvec * gmx_restrict xx,
649 rvec * gmx_restrict ff,
650 t_forcerec * gmx_restrict fr,
651 t_mdatoms * gmx_restrict mdatoms,
652 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
653 t_nrnb * gmx_restrict nrnb)
655 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
656 * just 0 for non-waters.
657 * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
658 * jnr indices corresponding to data put in the four positions in the SIMD register.
660 int i_shift_offset,i_coord_offset,outeriter,inneriter;
661 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
663 int j_coord_offsetA,j_coord_offsetB;
664 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
666 real *shiftvec,*fshift,*x,*f;
667 _fjsp_v2r8 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
669 _fjsp_v2r8 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
671 _fjsp_v2r8 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
673 _fjsp_v2r8 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
675 _fjsp_v2r8 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
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 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
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 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
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 sh_ewald = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
716 ewtab = fr->ic->tabq_coul_F;
717 ewtabscale = gmx_fjsp_set1_v2r8(fr->ic->tabq_scale);
718 ewtabhalfspace = gmx_fjsp_set1_v2r8(0.5/fr->ic->tabq_scale);
720 /* Setup water-specific parameters */
721 inr = nlist->iinr[0];
722 iq1 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
723 iq2 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
724 iq3 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+3]));
725 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
727 /* Avoid stupid compiler warnings */
735 /* Start outer loop over neighborlists */
736 for(iidx=0; iidx<nri; iidx++)
738 /* Load shift vector for this list */
739 i_shift_offset = DIM*shiftidx[iidx];
741 /* Load limits for loop over neighbors */
742 j_index_start = jindex[iidx];
743 j_index_end = jindex[iidx+1];
745 /* Get outer coordinate index */
747 i_coord_offset = DIM*inr;
749 /* Load i particle coords and add shift vector */
750 gmx_fjsp_load_shift_and_4rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
751 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
753 fix0 = _fjsp_setzero_v2r8();
754 fiy0 = _fjsp_setzero_v2r8();
755 fiz0 = _fjsp_setzero_v2r8();
756 fix1 = _fjsp_setzero_v2r8();
757 fiy1 = _fjsp_setzero_v2r8();
758 fiz1 = _fjsp_setzero_v2r8();
759 fix2 = _fjsp_setzero_v2r8();
760 fiy2 = _fjsp_setzero_v2r8();
761 fiz2 = _fjsp_setzero_v2r8();
762 fix3 = _fjsp_setzero_v2r8();
763 fiy3 = _fjsp_setzero_v2r8();
764 fiz3 = _fjsp_setzero_v2r8();
766 /* Start inner kernel loop */
767 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
770 /* Get j neighbor index, and coordinate index */
773 j_coord_offsetA = DIM*jnrA;
774 j_coord_offsetB = DIM*jnrB;
776 /* load j atom coordinates */
777 gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
780 /* Calculate displacement vector */
781 dx00 = _fjsp_sub_v2r8(ix0,jx0);
782 dy00 = _fjsp_sub_v2r8(iy0,jy0);
783 dz00 = _fjsp_sub_v2r8(iz0,jz0);
784 dx10 = _fjsp_sub_v2r8(ix1,jx0);
785 dy10 = _fjsp_sub_v2r8(iy1,jy0);
786 dz10 = _fjsp_sub_v2r8(iz1,jz0);
787 dx20 = _fjsp_sub_v2r8(ix2,jx0);
788 dy20 = _fjsp_sub_v2r8(iy2,jy0);
789 dz20 = _fjsp_sub_v2r8(iz2,jz0);
790 dx30 = _fjsp_sub_v2r8(ix3,jx0);
791 dy30 = _fjsp_sub_v2r8(iy3,jy0);
792 dz30 = _fjsp_sub_v2r8(iz3,jz0);
794 /* Calculate squared distance and things based on it */
795 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
796 rsq10 = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
797 rsq20 = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
798 rsq30 = gmx_fjsp_calc_rsq_v2r8(dx30,dy30,dz30);
800 rinv10 = gmx_fjsp_invsqrt_v2r8(rsq10);
801 rinv20 = gmx_fjsp_invsqrt_v2r8(rsq20);
802 rinv30 = gmx_fjsp_invsqrt_v2r8(rsq30);
804 rinvsq00 = gmx_fjsp_inv_v2r8(rsq00);
805 rinvsq10 = _fjsp_mul_v2r8(rinv10,rinv10);
806 rinvsq20 = _fjsp_mul_v2r8(rinv20,rinv20);
807 rinvsq30 = _fjsp_mul_v2r8(rinv30,rinv30);
809 /* Load parameters for j particles */
810 jq0 = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
811 vdwjidx0A = 2*vdwtype[jnrA+0];
812 vdwjidx0B = 2*vdwtype[jnrB+0];
814 fjx0 = _fjsp_setzero_v2r8();
815 fjy0 = _fjsp_setzero_v2r8();
816 fjz0 = _fjsp_setzero_v2r8();
818 /**************************
819 * CALCULATE INTERACTIONS *
820 **************************/
822 /* Compute parameters for interactions between i and j atoms */
823 gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
824 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
826 /* LENNARD-JONES DISPERSION/REPULSION */
828 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
829 fvdw = _fjsp_mul_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,c6_00),_fjsp_mul_v2r8(rinvsix,rinvsq00));
833 /* Update vectorial force */
834 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
835 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
836 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
838 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
839 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
840 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
842 /**************************
843 * CALCULATE INTERACTIONS *
844 **************************/
846 r10 = _fjsp_mul_v2r8(rsq10,rinv10);
848 /* Compute parameters for interactions between i and j atoms */
849 qq10 = _fjsp_mul_v2r8(iq1,jq0);
851 /* EWALD ELECTROSTATICS */
853 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
854 ewrt = _fjsp_mul_v2r8(r10,ewtabscale);
855 itab_tmp = _fjsp_dtox_v2r8(ewrt);
856 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
857 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
859 gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
861 felec = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
862 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,rinv10),_fjsp_sub_v2r8(rinvsq10,felec));
866 /* Update vectorial force */
867 fix1 = _fjsp_madd_v2r8(dx10,fscal,fix1);
868 fiy1 = _fjsp_madd_v2r8(dy10,fscal,fiy1);
869 fiz1 = _fjsp_madd_v2r8(dz10,fscal,fiz1);
871 fjx0 = _fjsp_madd_v2r8(dx10,fscal,fjx0);
872 fjy0 = _fjsp_madd_v2r8(dy10,fscal,fjy0);
873 fjz0 = _fjsp_madd_v2r8(dz10,fscal,fjz0);
875 /**************************
876 * CALCULATE INTERACTIONS *
877 **************************/
879 r20 = _fjsp_mul_v2r8(rsq20,rinv20);
881 /* Compute parameters for interactions between i and j atoms */
882 qq20 = _fjsp_mul_v2r8(iq2,jq0);
884 /* EWALD ELECTROSTATICS */
886 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
887 ewrt = _fjsp_mul_v2r8(r20,ewtabscale);
888 itab_tmp = _fjsp_dtox_v2r8(ewrt);
889 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
890 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
892 gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
894 felec = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
895 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,rinv20),_fjsp_sub_v2r8(rinvsq20,felec));
899 /* Update vectorial force */
900 fix2 = _fjsp_madd_v2r8(dx20,fscal,fix2);
901 fiy2 = _fjsp_madd_v2r8(dy20,fscal,fiy2);
902 fiz2 = _fjsp_madd_v2r8(dz20,fscal,fiz2);
904 fjx0 = _fjsp_madd_v2r8(dx20,fscal,fjx0);
905 fjy0 = _fjsp_madd_v2r8(dy20,fscal,fjy0);
906 fjz0 = _fjsp_madd_v2r8(dz20,fscal,fjz0);
908 /**************************
909 * CALCULATE INTERACTIONS *
910 **************************/
912 r30 = _fjsp_mul_v2r8(rsq30,rinv30);
914 /* Compute parameters for interactions between i and j atoms */
915 qq30 = _fjsp_mul_v2r8(iq3,jq0);
917 /* EWALD ELECTROSTATICS */
919 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
920 ewrt = _fjsp_mul_v2r8(r30,ewtabscale);
921 itab_tmp = _fjsp_dtox_v2r8(ewrt);
922 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
923 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
925 gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
927 felec = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
928 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq30,rinv30),_fjsp_sub_v2r8(rinvsq30,felec));
932 /* Update vectorial force */
933 fix3 = _fjsp_madd_v2r8(dx30,fscal,fix3);
934 fiy3 = _fjsp_madd_v2r8(dy30,fscal,fiy3);
935 fiz3 = _fjsp_madd_v2r8(dz30,fscal,fiz3);
937 fjx0 = _fjsp_madd_v2r8(dx30,fscal,fjx0);
938 fjy0 = _fjsp_madd_v2r8(dy30,fscal,fjy0);
939 fjz0 = _fjsp_madd_v2r8(dz30,fscal,fjz0);
941 gmx_fjsp_decrement_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
943 /* Inner loop uses 150 flops */
950 j_coord_offsetA = DIM*jnrA;
952 /* load j atom coordinates */
953 gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
956 /* Calculate displacement vector */
957 dx00 = _fjsp_sub_v2r8(ix0,jx0);
958 dy00 = _fjsp_sub_v2r8(iy0,jy0);
959 dz00 = _fjsp_sub_v2r8(iz0,jz0);
960 dx10 = _fjsp_sub_v2r8(ix1,jx0);
961 dy10 = _fjsp_sub_v2r8(iy1,jy0);
962 dz10 = _fjsp_sub_v2r8(iz1,jz0);
963 dx20 = _fjsp_sub_v2r8(ix2,jx0);
964 dy20 = _fjsp_sub_v2r8(iy2,jy0);
965 dz20 = _fjsp_sub_v2r8(iz2,jz0);
966 dx30 = _fjsp_sub_v2r8(ix3,jx0);
967 dy30 = _fjsp_sub_v2r8(iy3,jy0);
968 dz30 = _fjsp_sub_v2r8(iz3,jz0);
970 /* Calculate squared distance and things based on it */
971 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
972 rsq10 = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
973 rsq20 = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
974 rsq30 = gmx_fjsp_calc_rsq_v2r8(dx30,dy30,dz30);
976 rinv10 = gmx_fjsp_invsqrt_v2r8(rsq10);
977 rinv20 = gmx_fjsp_invsqrt_v2r8(rsq20);
978 rinv30 = gmx_fjsp_invsqrt_v2r8(rsq30);
980 rinvsq00 = gmx_fjsp_inv_v2r8(rsq00);
981 rinvsq10 = _fjsp_mul_v2r8(rinv10,rinv10);
982 rinvsq20 = _fjsp_mul_v2r8(rinv20,rinv20);
983 rinvsq30 = _fjsp_mul_v2r8(rinv30,rinv30);
985 /* Load parameters for j particles */
986 jq0 = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
987 vdwjidx0A = 2*vdwtype[jnrA+0];
989 fjx0 = _fjsp_setzero_v2r8();
990 fjy0 = _fjsp_setzero_v2r8();
991 fjz0 = _fjsp_setzero_v2r8();
993 /**************************
994 * CALCULATE INTERACTIONS *
995 **************************/
997 /* Compute parameters for interactions between i and j atoms */
998 gmx_fjsp_load_1pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
1000 /* LENNARD-JONES DISPERSION/REPULSION */
1002 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
1003 fvdw = _fjsp_mul_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,c6_00),_fjsp_mul_v2r8(rinvsix,rinvsq00));
1007 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1009 /* Update vectorial force */
1010 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
1011 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
1012 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
1014 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
1015 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
1016 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
1018 /**************************
1019 * CALCULATE INTERACTIONS *
1020 **************************/
1022 r10 = _fjsp_mul_v2r8(rsq10,rinv10);
1024 /* Compute parameters for interactions between i and j atoms */
1025 qq10 = _fjsp_mul_v2r8(iq1,jq0);
1027 /* EWALD ELECTROSTATICS */
1029 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1030 ewrt = _fjsp_mul_v2r8(r10,ewtabscale);
1031 itab_tmp = _fjsp_dtox_v2r8(ewrt);
1032 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1033 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1035 gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
1036 felec = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1037 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,rinv10),_fjsp_sub_v2r8(rinvsq10,felec));
1041 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1043 /* Update vectorial force */
1044 fix1 = _fjsp_madd_v2r8(dx10,fscal,fix1);
1045 fiy1 = _fjsp_madd_v2r8(dy10,fscal,fiy1);
1046 fiz1 = _fjsp_madd_v2r8(dz10,fscal,fiz1);
1048 fjx0 = _fjsp_madd_v2r8(dx10,fscal,fjx0);
1049 fjy0 = _fjsp_madd_v2r8(dy10,fscal,fjy0);
1050 fjz0 = _fjsp_madd_v2r8(dz10,fscal,fjz0);
1052 /**************************
1053 * CALCULATE INTERACTIONS *
1054 **************************/
1056 r20 = _fjsp_mul_v2r8(rsq20,rinv20);
1058 /* Compute parameters for interactions between i and j atoms */
1059 qq20 = _fjsp_mul_v2r8(iq2,jq0);
1061 /* EWALD ELECTROSTATICS */
1063 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1064 ewrt = _fjsp_mul_v2r8(r20,ewtabscale);
1065 itab_tmp = _fjsp_dtox_v2r8(ewrt);
1066 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1067 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1069 gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
1070 felec = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1071 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,rinv20),_fjsp_sub_v2r8(rinvsq20,felec));
1075 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1077 /* Update vectorial force */
1078 fix2 = _fjsp_madd_v2r8(dx20,fscal,fix2);
1079 fiy2 = _fjsp_madd_v2r8(dy20,fscal,fiy2);
1080 fiz2 = _fjsp_madd_v2r8(dz20,fscal,fiz2);
1082 fjx0 = _fjsp_madd_v2r8(dx20,fscal,fjx0);
1083 fjy0 = _fjsp_madd_v2r8(dy20,fscal,fjy0);
1084 fjz0 = _fjsp_madd_v2r8(dz20,fscal,fjz0);
1086 /**************************
1087 * CALCULATE INTERACTIONS *
1088 **************************/
1090 r30 = _fjsp_mul_v2r8(rsq30,rinv30);
1092 /* Compute parameters for interactions between i and j atoms */
1093 qq30 = _fjsp_mul_v2r8(iq3,jq0);
1095 /* EWALD ELECTROSTATICS */
1097 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1098 ewrt = _fjsp_mul_v2r8(r30,ewtabscale);
1099 itab_tmp = _fjsp_dtox_v2r8(ewrt);
1100 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1101 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1103 gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
1104 felec = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1105 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq30,rinv30),_fjsp_sub_v2r8(rinvsq30,felec));
1109 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1111 /* Update vectorial force */
1112 fix3 = _fjsp_madd_v2r8(dx30,fscal,fix3);
1113 fiy3 = _fjsp_madd_v2r8(dy30,fscal,fiy3);
1114 fiz3 = _fjsp_madd_v2r8(dz30,fscal,fiz3);
1116 fjx0 = _fjsp_madd_v2r8(dx30,fscal,fjx0);
1117 fjy0 = _fjsp_madd_v2r8(dy30,fscal,fjy0);
1118 fjz0 = _fjsp_madd_v2r8(dz30,fscal,fjz0);
1120 gmx_fjsp_decrement_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1122 /* Inner loop uses 150 flops */
1125 /* End of innermost loop */
1127 gmx_fjsp_update_iforce_4atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1128 f+i_coord_offset,fshift+i_shift_offset);
1130 /* Increment number of inner iterations */
1131 inneriter += j_index_end - j_index_start;
1133 /* Outer loop uses 24 flops */
1136 /* Increment number of outer iterations */
1139 /* Update outer/inner flops */
1141 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*150);