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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_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_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
449 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
451 /* LENNARD-JONES DISPERSION/REPULSION */
453 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
454 vvdw6 = _fjsp_mul_v2r8(c6_00,rinvsix);
455 vvdw12 = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
456 vvdw = _fjsp_msub_v2r8( vvdw12,one_twelfth, _fjsp_mul_v2r8(vvdw6,one_sixth) );
457 fvdw = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
459 /* Update potential sum for this i atom from the interaction with this j atom. */
460 vvdw = _fjsp_unpacklo_v2r8(vvdw,_fjsp_setzero_v2r8());
461 vvdwsum = _fjsp_add_v2r8(vvdwsum,vvdw);
465 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
467 /* Update vectorial force */
468 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
469 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
470 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
472 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
473 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
474 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
476 /**************************
477 * CALCULATE INTERACTIONS *
478 **************************/
480 r10 = _fjsp_mul_v2r8(rsq10,rinv10);
482 /* Compute parameters for interactions between i and j atoms */
483 qq10 = _fjsp_mul_v2r8(iq1,jq0);
485 /* EWALD ELECTROSTATICS */
487 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
488 ewrt = _fjsp_mul_v2r8(r10,ewtabscale);
489 itab_tmp = _fjsp_dtox_v2r8(ewrt);
490 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
491 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
493 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
494 ewtabD = _fjsp_setzero_v2r8();
495 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
496 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
497 ewtabFn = _fjsp_setzero_v2r8();
498 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
499 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
500 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
501 velec = _fjsp_mul_v2r8(qq10,_fjsp_sub_v2r8(rinv10,velec));
502 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,rinv10),_fjsp_sub_v2r8(rinvsq10,felec));
504 /* Update potential sum for this i atom from the interaction with this j atom. */
505 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
506 velecsum = _fjsp_add_v2r8(velecsum,velec);
510 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
512 /* Update vectorial force */
513 fix1 = _fjsp_madd_v2r8(dx10,fscal,fix1);
514 fiy1 = _fjsp_madd_v2r8(dy10,fscal,fiy1);
515 fiz1 = _fjsp_madd_v2r8(dz10,fscal,fiz1);
517 fjx0 = _fjsp_madd_v2r8(dx10,fscal,fjx0);
518 fjy0 = _fjsp_madd_v2r8(dy10,fscal,fjy0);
519 fjz0 = _fjsp_madd_v2r8(dz10,fscal,fjz0);
521 /**************************
522 * CALCULATE INTERACTIONS *
523 **************************/
525 r20 = _fjsp_mul_v2r8(rsq20,rinv20);
527 /* Compute parameters for interactions between i and j atoms */
528 qq20 = _fjsp_mul_v2r8(iq2,jq0);
530 /* EWALD ELECTROSTATICS */
532 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
533 ewrt = _fjsp_mul_v2r8(r20,ewtabscale);
534 itab_tmp = _fjsp_dtox_v2r8(ewrt);
535 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
536 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
538 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
539 ewtabD = _fjsp_setzero_v2r8();
540 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
541 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
542 ewtabFn = _fjsp_setzero_v2r8();
543 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
544 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
545 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
546 velec = _fjsp_mul_v2r8(qq20,_fjsp_sub_v2r8(rinv20,velec));
547 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,rinv20),_fjsp_sub_v2r8(rinvsq20,felec));
549 /* Update potential sum for this i atom from the interaction with this j atom. */
550 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
551 velecsum = _fjsp_add_v2r8(velecsum,velec);
555 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
557 /* Update vectorial force */
558 fix2 = _fjsp_madd_v2r8(dx20,fscal,fix2);
559 fiy2 = _fjsp_madd_v2r8(dy20,fscal,fiy2);
560 fiz2 = _fjsp_madd_v2r8(dz20,fscal,fiz2);
562 fjx0 = _fjsp_madd_v2r8(dx20,fscal,fjx0);
563 fjy0 = _fjsp_madd_v2r8(dy20,fscal,fjy0);
564 fjz0 = _fjsp_madd_v2r8(dz20,fscal,fjz0);
566 /**************************
567 * CALCULATE INTERACTIONS *
568 **************************/
570 r30 = _fjsp_mul_v2r8(rsq30,rinv30);
572 /* Compute parameters for interactions between i and j atoms */
573 qq30 = _fjsp_mul_v2r8(iq3,jq0);
575 /* EWALD ELECTROSTATICS */
577 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
578 ewrt = _fjsp_mul_v2r8(r30,ewtabscale);
579 itab_tmp = _fjsp_dtox_v2r8(ewrt);
580 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
581 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
583 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
584 ewtabD = _fjsp_setzero_v2r8();
585 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
586 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
587 ewtabFn = _fjsp_setzero_v2r8();
588 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
589 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
590 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
591 velec = _fjsp_mul_v2r8(qq30,_fjsp_sub_v2r8(rinv30,velec));
592 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq30,rinv30),_fjsp_sub_v2r8(rinvsq30,felec));
594 /* Update potential sum for this i atom from the interaction with this j atom. */
595 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
596 velecsum = _fjsp_add_v2r8(velecsum,velec);
600 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
602 /* Update vectorial force */
603 fix3 = _fjsp_madd_v2r8(dx30,fscal,fix3);
604 fiy3 = _fjsp_madd_v2r8(dy30,fscal,fiy3);
605 fiz3 = _fjsp_madd_v2r8(dz30,fscal,fiz3);
607 fjx0 = _fjsp_madd_v2r8(dx30,fscal,fjx0);
608 fjy0 = _fjsp_madd_v2r8(dy30,fscal,fjy0);
609 fjz0 = _fjsp_madd_v2r8(dz30,fscal,fjz0);
611 gmx_fjsp_decrement_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0);
613 /* Inner loop uses 170 flops */
616 /* End of innermost loop */
618 gmx_fjsp_update_iforce_4atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
619 f+i_coord_offset,fshift+i_shift_offset);
622 /* Update potential energies */
623 gmx_fjsp_update_1pot_v2r8(velecsum,kernel_data->energygrp_elec+ggid);
624 gmx_fjsp_update_1pot_v2r8(vvdwsum,kernel_data->energygrp_vdw+ggid);
626 /* Increment number of inner iterations */
627 inneriter += j_index_end - j_index_start;
629 /* Outer loop uses 26 flops */
632 /* Increment number of outer iterations */
635 /* Update outer/inner flops */
637 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*170);
640 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJ_GeomW4P1_F_sparc64_hpc_ace_double
641 * Electrostatics interaction: Ewald
642 * VdW interaction: LennardJones
643 * Geometry: Water4-Particle
644 * Calculate force/pot: Force
647 nb_kernel_ElecEw_VdwLJ_GeomW4P1_F_sparc64_hpc_ace_double
648 (t_nblist * gmx_restrict nlist,
649 rvec * gmx_restrict xx,
650 rvec * gmx_restrict ff,
651 t_forcerec * gmx_restrict fr,
652 t_mdatoms * gmx_restrict mdatoms,
653 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
654 t_nrnb * gmx_restrict nrnb)
656 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
657 * just 0 for non-waters.
658 * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
659 * jnr indices corresponding to data put in the four positions in the SIMD register.
661 int i_shift_offset,i_coord_offset,outeriter,inneriter;
662 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
664 int j_coord_offsetA,j_coord_offsetB;
665 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
667 real *shiftvec,*fshift,*x,*f;
668 _fjsp_v2r8 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
670 _fjsp_v2r8 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
672 _fjsp_v2r8 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
674 _fjsp_v2r8 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
676 _fjsp_v2r8 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
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 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
683 _fjsp_v2r8 velec,felec,velecsum,facel,crf,krf,krf2;
686 _fjsp_v2r8 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
689 _fjsp_v2r8 one_sixth = gmx_fjsp_set1_v2r8(1.0/6.0);
690 _fjsp_v2r8 one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
691 _fjsp_v2r8 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
694 _fjsp_v2r8 dummy_mask,cutoff_mask;
695 _fjsp_v2r8 one = gmx_fjsp_set1_v2r8(1.0);
696 _fjsp_v2r8 two = gmx_fjsp_set1_v2r8(2.0);
697 union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
704 jindex = nlist->jindex;
706 shiftidx = nlist->shift;
708 shiftvec = fr->shift_vec[0];
709 fshift = fr->fshift[0];
710 facel = gmx_fjsp_set1_v2r8(fr->epsfac);
711 charge = mdatoms->chargeA;
712 nvdwtype = fr->ntype;
714 vdwtype = mdatoms->typeA;
716 sh_ewald = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
717 ewtab = fr->ic->tabq_coul_F;
718 ewtabscale = gmx_fjsp_set1_v2r8(fr->ic->tabq_scale);
719 ewtabhalfspace = gmx_fjsp_set1_v2r8(0.5/fr->ic->tabq_scale);
721 /* Setup water-specific parameters */
722 inr = nlist->iinr[0];
723 iq1 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
724 iq2 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
725 iq3 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+3]));
726 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
728 /* Avoid stupid compiler warnings */
736 /* Start outer loop over neighborlists */
737 for(iidx=0; iidx<nri; iidx++)
739 /* Load shift vector for this list */
740 i_shift_offset = DIM*shiftidx[iidx];
742 /* Load limits for loop over neighbors */
743 j_index_start = jindex[iidx];
744 j_index_end = jindex[iidx+1];
746 /* Get outer coordinate index */
748 i_coord_offset = DIM*inr;
750 /* Load i particle coords and add shift vector */
751 gmx_fjsp_load_shift_and_4rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
752 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
754 fix0 = _fjsp_setzero_v2r8();
755 fiy0 = _fjsp_setzero_v2r8();
756 fiz0 = _fjsp_setzero_v2r8();
757 fix1 = _fjsp_setzero_v2r8();
758 fiy1 = _fjsp_setzero_v2r8();
759 fiz1 = _fjsp_setzero_v2r8();
760 fix2 = _fjsp_setzero_v2r8();
761 fiy2 = _fjsp_setzero_v2r8();
762 fiz2 = _fjsp_setzero_v2r8();
763 fix3 = _fjsp_setzero_v2r8();
764 fiy3 = _fjsp_setzero_v2r8();
765 fiz3 = _fjsp_setzero_v2r8();
767 /* Start inner kernel loop */
768 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
771 /* Get j neighbor index, and coordinate index */
774 j_coord_offsetA = DIM*jnrA;
775 j_coord_offsetB = DIM*jnrB;
777 /* load j atom coordinates */
778 gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
781 /* Calculate displacement vector */
782 dx00 = _fjsp_sub_v2r8(ix0,jx0);
783 dy00 = _fjsp_sub_v2r8(iy0,jy0);
784 dz00 = _fjsp_sub_v2r8(iz0,jz0);
785 dx10 = _fjsp_sub_v2r8(ix1,jx0);
786 dy10 = _fjsp_sub_v2r8(iy1,jy0);
787 dz10 = _fjsp_sub_v2r8(iz1,jz0);
788 dx20 = _fjsp_sub_v2r8(ix2,jx0);
789 dy20 = _fjsp_sub_v2r8(iy2,jy0);
790 dz20 = _fjsp_sub_v2r8(iz2,jz0);
791 dx30 = _fjsp_sub_v2r8(ix3,jx0);
792 dy30 = _fjsp_sub_v2r8(iy3,jy0);
793 dz30 = _fjsp_sub_v2r8(iz3,jz0);
795 /* Calculate squared distance and things based on it */
796 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
797 rsq10 = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
798 rsq20 = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
799 rsq30 = gmx_fjsp_calc_rsq_v2r8(dx30,dy30,dz30);
801 rinv10 = gmx_fjsp_invsqrt_v2r8(rsq10);
802 rinv20 = gmx_fjsp_invsqrt_v2r8(rsq20);
803 rinv30 = gmx_fjsp_invsqrt_v2r8(rsq30);
805 rinvsq00 = gmx_fjsp_inv_v2r8(rsq00);
806 rinvsq10 = _fjsp_mul_v2r8(rinv10,rinv10);
807 rinvsq20 = _fjsp_mul_v2r8(rinv20,rinv20);
808 rinvsq30 = _fjsp_mul_v2r8(rinv30,rinv30);
810 /* Load parameters for j particles */
811 jq0 = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
812 vdwjidx0A = 2*vdwtype[jnrA+0];
813 vdwjidx0B = 2*vdwtype[jnrB+0];
815 fjx0 = _fjsp_setzero_v2r8();
816 fjy0 = _fjsp_setzero_v2r8();
817 fjz0 = _fjsp_setzero_v2r8();
819 /**************************
820 * CALCULATE INTERACTIONS *
821 **************************/
823 /* Compute parameters for interactions between i and j atoms */
824 gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
825 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
827 /* LENNARD-JONES DISPERSION/REPULSION */
829 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
830 fvdw = _fjsp_mul_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,c6_00),_fjsp_mul_v2r8(rinvsix,rinvsq00));
834 /* Update vectorial force */
835 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
836 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
837 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
839 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
840 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
841 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
843 /**************************
844 * CALCULATE INTERACTIONS *
845 **************************/
847 r10 = _fjsp_mul_v2r8(rsq10,rinv10);
849 /* Compute parameters for interactions between i and j atoms */
850 qq10 = _fjsp_mul_v2r8(iq1,jq0);
852 /* EWALD ELECTROSTATICS */
854 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
855 ewrt = _fjsp_mul_v2r8(r10,ewtabscale);
856 itab_tmp = _fjsp_dtox_v2r8(ewrt);
857 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
858 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
860 gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
862 felec = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
863 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,rinv10),_fjsp_sub_v2r8(rinvsq10,felec));
867 /* Update vectorial force */
868 fix1 = _fjsp_madd_v2r8(dx10,fscal,fix1);
869 fiy1 = _fjsp_madd_v2r8(dy10,fscal,fiy1);
870 fiz1 = _fjsp_madd_v2r8(dz10,fscal,fiz1);
872 fjx0 = _fjsp_madd_v2r8(dx10,fscal,fjx0);
873 fjy0 = _fjsp_madd_v2r8(dy10,fscal,fjy0);
874 fjz0 = _fjsp_madd_v2r8(dz10,fscal,fjz0);
876 /**************************
877 * CALCULATE INTERACTIONS *
878 **************************/
880 r20 = _fjsp_mul_v2r8(rsq20,rinv20);
882 /* Compute parameters for interactions between i and j atoms */
883 qq20 = _fjsp_mul_v2r8(iq2,jq0);
885 /* EWALD ELECTROSTATICS */
887 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
888 ewrt = _fjsp_mul_v2r8(r20,ewtabscale);
889 itab_tmp = _fjsp_dtox_v2r8(ewrt);
890 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
891 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
893 gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
895 felec = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
896 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,rinv20),_fjsp_sub_v2r8(rinvsq20,felec));
900 /* Update vectorial force */
901 fix2 = _fjsp_madd_v2r8(dx20,fscal,fix2);
902 fiy2 = _fjsp_madd_v2r8(dy20,fscal,fiy2);
903 fiz2 = _fjsp_madd_v2r8(dz20,fscal,fiz2);
905 fjx0 = _fjsp_madd_v2r8(dx20,fscal,fjx0);
906 fjy0 = _fjsp_madd_v2r8(dy20,fscal,fjy0);
907 fjz0 = _fjsp_madd_v2r8(dz20,fscal,fjz0);
909 /**************************
910 * CALCULATE INTERACTIONS *
911 **************************/
913 r30 = _fjsp_mul_v2r8(rsq30,rinv30);
915 /* Compute parameters for interactions between i and j atoms */
916 qq30 = _fjsp_mul_v2r8(iq3,jq0);
918 /* EWALD ELECTROSTATICS */
920 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
921 ewrt = _fjsp_mul_v2r8(r30,ewtabscale);
922 itab_tmp = _fjsp_dtox_v2r8(ewrt);
923 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
924 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
926 gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
928 felec = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
929 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq30,rinv30),_fjsp_sub_v2r8(rinvsq30,felec));
933 /* Update vectorial force */
934 fix3 = _fjsp_madd_v2r8(dx30,fscal,fix3);
935 fiy3 = _fjsp_madd_v2r8(dy30,fscal,fiy3);
936 fiz3 = _fjsp_madd_v2r8(dz30,fscal,fiz3);
938 fjx0 = _fjsp_madd_v2r8(dx30,fscal,fjx0);
939 fjy0 = _fjsp_madd_v2r8(dy30,fscal,fjy0);
940 fjz0 = _fjsp_madd_v2r8(dz30,fscal,fjz0);
942 gmx_fjsp_decrement_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
944 /* Inner loop uses 150 flops */
951 j_coord_offsetA = DIM*jnrA;
953 /* load j atom coordinates */
954 gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
957 /* Calculate displacement vector */
958 dx00 = _fjsp_sub_v2r8(ix0,jx0);
959 dy00 = _fjsp_sub_v2r8(iy0,jy0);
960 dz00 = _fjsp_sub_v2r8(iz0,jz0);
961 dx10 = _fjsp_sub_v2r8(ix1,jx0);
962 dy10 = _fjsp_sub_v2r8(iy1,jy0);
963 dz10 = _fjsp_sub_v2r8(iz1,jz0);
964 dx20 = _fjsp_sub_v2r8(ix2,jx0);
965 dy20 = _fjsp_sub_v2r8(iy2,jy0);
966 dz20 = _fjsp_sub_v2r8(iz2,jz0);
967 dx30 = _fjsp_sub_v2r8(ix3,jx0);
968 dy30 = _fjsp_sub_v2r8(iy3,jy0);
969 dz30 = _fjsp_sub_v2r8(iz3,jz0);
971 /* Calculate squared distance and things based on it */
972 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
973 rsq10 = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
974 rsq20 = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
975 rsq30 = gmx_fjsp_calc_rsq_v2r8(dx30,dy30,dz30);
977 rinv10 = gmx_fjsp_invsqrt_v2r8(rsq10);
978 rinv20 = gmx_fjsp_invsqrt_v2r8(rsq20);
979 rinv30 = gmx_fjsp_invsqrt_v2r8(rsq30);
981 rinvsq00 = gmx_fjsp_inv_v2r8(rsq00);
982 rinvsq10 = _fjsp_mul_v2r8(rinv10,rinv10);
983 rinvsq20 = _fjsp_mul_v2r8(rinv20,rinv20);
984 rinvsq30 = _fjsp_mul_v2r8(rinv30,rinv30);
986 /* Load parameters for j particles */
987 jq0 = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
988 vdwjidx0A = 2*vdwtype[jnrA+0];
990 fjx0 = _fjsp_setzero_v2r8();
991 fjy0 = _fjsp_setzero_v2r8();
992 fjz0 = _fjsp_setzero_v2r8();
994 /**************************
995 * CALCULATE INTERACTIONS *
996 **************************/
998 /* Compute parameters for interactions between i and j atoms */
999 gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
1000 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
1002 /* LENNARD-JONES DISPERSION/REPULSION */
1004 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
1005 fvdw = _fjsp_mul_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,c6_00),_fjsp_mul_v2r8(rinvsix,rinvsq00));
1009 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1011 /* Update vectorial force */
1012 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
1013 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
1014 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
1016 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
1017 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
1018 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
1020 /**************************
1021 * CALCULATE INTERACTIONS *
1022 **************************/
1024 r10 = _fjsp_mul_v2r8(rsq10,rinv10);
1026 /* Compute parameters for interactions between i and j atoms */
1027 qq10 = _fjsp_mul_v2r8(iq1,jq0);
1029 /* EWALD ELECTROSTATICS */
1031 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1032 ewrt = _fjsp_mul_v2r8(r10,ewtabscale);
1033 itab_tmp = _fjsp_dtox_v2r8(ewrt);
1034 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1035 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1037 gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
1038 felec = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1039 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,rinv10),_fjsp_sub_v2r8(rinvsq10,felec));
1043 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1045 /* Update vectorial force */
1046 fix1 = _fjsp_madd_v2r8(dx10,fscal,fix1);
1047 fiy1 = _fjsp_madd_v2r8(dy10,fscal,fiy1);
1048 fiz1 = _fjsp_madd_v2r8(dz10,fscal,fiz1);
1050 fjx0 = _fjsp_madd_v2r8(dx10,fscal,fjx0);
1051 fjy0 = _fjsp_madd_v2r8(dy10,fscal,fjy0);
1052 fjz0 = _fjsp_madd_v2r8(dz10,fscal,fjz0);
1054 /**************************
1055 * CALCULATE INTERACTIONS *
1056 **************************/
1058 r20 = _fjsp_mul_v2r8(rsq20,rinv20);
1060 /* Compute parameters for interactions between i and j atoms */
1061 qq20 = _fjsp_mul_v2r8(iq2,jq0);
1063 /* EWALD ELECTROSTATICS */
1065 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1066 ewrt = _fjsp_mul_v2r8(r20,ewtabscale);
1067 itab_tmp = _fjsp_dtox_v2r8(ewrt);
1068 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1069 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1071 gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
1072 felec = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1073 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,rinv20),_fjsp_sub_v2r8(rinvsq20,felec));
1077 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1079 /* Update vectorial force */
1080 fix2 = _fjsp_madd_v2r8(dx20,fscal,fix2);
1081 fiy2 = _fjsp_madd_v2r8(dy20,fscal,fiy2);
1082 fiz2 = _fjsp_madd_v2r8(dz20,fscal,fiz2);
1084 fjx0 = _fjsp_madd_v2r8(dx20,fscal,fjx0);
1085 fjy0 = _fjsp_madd_v2r8(dy20,fscal,fjy0);
1086 fjz0 = _fjsp_madd_v2r8(dz20,fscal,fjz0);
1088 /**************************
1089 * CALCULATE INTERACTIONS *
1090 **************************/
1092 r30 = _fjsp_mul_v2r8(rsq30,rinv30);
1094 /* Compute parameters for interactions between i and j atoms */
1095 qq30 = _fjsp_mul_v2r8(iq3,jq0);
1097 /* EWALD ELECTROSTATICS */
1099 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1100 ewrt = _fjsp_mul_v2r8(r30,ewtabscale);
1101 itab_tmp = _fjsp_dtox_v2r8(ewrt);
1102 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1103 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1105 gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
1106 felec = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1107 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq30,rinv30),_fjsp_sub_v2r8(rinvsq30,felec));
1111 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1113 /* Update vectorial force */
1114 fix3 = _fjsp_madd_v2r8(dx30,fscal,fix3);
1115 fiy3 = _fjsp_madd_v2r8(dy30,fscal,fiy3);
1116 fiz3 = _fjsp_madd_v2r8(dz30,fscal,fiz3);
1118 fjx0 = _fjsp_madd_v2r8(dx30,fscal,fjx0);
1119 fjy0 = _fjsp_madd_v2r8(dy30,fscal,fjy0);
1120 fjz0 = _fjsp_madd_v2r8(dz30,fscal,fjz0);
1122 gmx_fjsp_decrement_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1124 /* Inner loop uses 150 flops */
1127 /* End of innermost loop */
1129 gmx_fjsp_update_iforce_4atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1130 f+i_coord_offset,fshift+i_shift_offset);
1132 /* Increment number of inner iterations */
1133 inneriter += j_index_end - j_index_start;
1135 /* Outer loop uses 24 flops */
1138 /* Increment number of outer iterations */
1141 /* Update outer/inner flops */
1143 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*150);