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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_VdwLJEw_GeomW3P1_VF_sparc64_hpc_ace_double
53 * Electrostatics interaction: Ewald
54 * VdW interaction: LJEwald
55 * Geometry: Water3-Particle
56 * Calculate force/pot: PotentialAndForce
59 nb_kernel_ElecEw_VdwLJEw_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 c6grid_00;
101 _fjsp_v2r8 c6grid_10;
102 _fjsp_v2r8 c6grid_20;
104 _fjsp_v2r8 ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
105 _fjsp_v2r8 one_half = gmx_fjsp_set1_v2r8(0.5);
106 _fjsp_v2r8 minus_one = gmx_fjsp_set1_v2r8(-1.0);
107 _fjsp_v2r8 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
110 _fjsp_v2r8 dummy_mask,cutoff_mask;
111 _fjsp_v2r8 one = gmx_fjsp_set1_v2r8(1.0);
112 _fjsp_v2r8 two = gmx_fjsp_set1_v2r8(2.0);
113 union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
120 jindex = nlist->jindex;
122 shiftidx = nlist->shift;
124 shiftvec = fr->shift_vec[0];
125 fshift = fr->fshift[0];
126 facel = gmx_fjsp_set1_v2r8(fr->epsfac);
127 charge = mdatoms->chargeA;
128 nvdwtype = fr->ntype;
130 vdwtype = mdatoms->typeA;
131 vdwgridparam = fr->ljpme_c6grid;
132 sh_lj_ewald = gmx_fjsp_set1_v2r8(fr->ic->sh_lj_ewald);
133 ewclj = gmx_fjsp_set1_v2r8(fr->ewaldcoeff_lj);
134 ewclj2 = _fjsp_mul_v2r8(minus_one,_fjsp_mul_v2r8(ewclj,ewclj));
136 sh_ewald = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
137 ewtab = fr->ic->tabq_coul_FDV0;
138 ewtabscale = gmx_fjsp_set1_v2r8(fr->ic->tabq_scale);
139 ewtabhalfspace = gmx_fjsp_set1_v2r8(0.5/fr->ic->tabq_scale);
141 /* Setup water-specific parameters */
142 inr = nlist->iinr[0];
143 iq0 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+0]));
144 iq1 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
145 iq2 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
146 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
148 /* Avoid stupid compiler warnings */
156 /* Start outer loop over neighborlists */
157 for(iidx=0; iidx<nri; iidx++)
159 /* Load shift vector for this list */
160 i_shift_offset = DIM*shiftidx[iidx];
162 /* Load limits for loop over neighbors */
163 j_index_start = jindex[iidx];
164 j_index_end = jindex[iidx+1];
166 /* Get outer coordinate index */
168 i_coord_offset = DIM*inr;
170 /* Load i particle coords and add shift vector */
171 gmx_fjsp_load_shift_and_3rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
172 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
174 fix0 = _fjsp_setzero_v2r8();
175 fiy0 = _fjsp_setzero_v2r8();
176 fiz0 = _fjsp_setzero_v2r8();
177 fix1 = _fjsp_setzero_v2r8();
178 fiy1 = _fjsp_setzero_v2r8();
179 fiz1 = _fjsp_setzero_v2r8();
180 fix2 = _fjsp_setzero_v2r8();
181 fiy2 = _fjsp_setzero_v2r8();
182 fiz2 = _fjsp_setzero_v2r8();
184 /* Reset potential sums */
185 velecsum = _fjsp_setzero_v2r8();
186 vvdwsum = _fjsp_setzero_v2r8();
188 /* Start inner kernel loop */
189 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
192 /* Get j neighbor index, and coordinate index */
195 j_coord_offsetA = DIM*jnrA;
196 j_coord_offsetB = DIM*jnrB;
198 /* load j atom coordinates */
199 gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
202 /* Calculate displacement vector */
203 dx00 = _fjsp_sub_v2r8(ix0,jx0);
204 dy00 = _fjsp_sub_v2r8(iy0,jy0);
205 dz00 = _fjsp_sub_v2r8(iz0,jz0);
206 dx10 = _fjsp_sub_v2r8(ix1,jx0);
207 dy10 = _fjsp_sub_v2r8(iy1,jy0);
208 dz10 = _fjsp_sub_v2r8(iz1,jz0);
209 dx20 = _fjsp_sub_v2r8(ix2,jx0);
210 dy20 = _fjsp_sub_v2r8(iy2,jy0);
211 dz20 = _fjsp_sub_v2r8(iz2,jz0);
213 /* Calculate squared distance and things based on it */
214 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
215 rsq10 = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
216 rsq20 = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
218 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
219 rinv10 = gmx_fjsp_invsqrt_v2r8(rsq10);
220 rinv20 = gmx_fjsp_invsqrt_v2r8(rsq20);
222 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
223 rinvsq10 = _fjsp_mul_v2r8(rinv10,rinv10);
224 rinvsq20 = _fjsp_mul_v2r8(rinv20,rinv20);
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 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
241 /* Compute parameters for interactions between i and j atoms */
242 qq00 = _fjsp_mul_v2r8(iq0,jq0);
243 gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
244 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
246 c6grid_00 = gmx_fjsp_load_2real_swizzle_v2r8(vdwgridparam+vdwioffset0+vdwjidx0A,
247 vdwgridparam+vdwioffset0+vdwjidx0B);
249 /* EWALD ELECTROSTATICS */
251 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
252 ewrt = _fjsp_mul_v2r8(r00,ewtabscale);
253 itab_tmp = _fjsp_dtox_v2r8(ewrt);
254 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
255 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
257 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
258 ewtabD = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
259 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
260 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
261 ewtabFn = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
262 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
263 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
264 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
265 velec = _fjsp_mul_v2r8(qq00,_fjsp_sub_v2r8(rinv00,velec));
266 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq00,rinv00),_fjsp_sub_v2r8(rinvsq00,felec));
268 /* Analytical LJ-PME */
269 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
270 ewcljrsq = _fjsp_mul_v2r8(ewclj2,rsq00);
271 ewclj6 = _fjsp_mul_v2r8(ewclj2,_fjsp_mul_v2r8(ewclj2,ewclj2));
272 exponent = gmx_simd_exp_d(ewcljrsq);
273 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
274 poly = _fjsp_mul_v2r8(exponent,_fjsp_madd_v2r8(_fjsp_mul_v2r8(ewcljrsq,ewcljrsq),one_half,_fjsp_sub_v2r8(one,ewcljrsq)));
275 /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
276 vvdw6 = _fjsp_mul_v2r8(_fjsp_madd_v2r8(c6grid_00,_fjsp_sub_v2r8(poly,one),c6_00),rinvsix);
277 vvdw12 = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
278 vvdw = _fjsp_msub_v2r8(vvdw12,one_twelfth,_fjsp_mul_v2r8(vvdw6,one_sixth));
279 /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
280 fvdw = _fjsp_mul_v2r8(_fjsp_add_v2r8(vvdw12,_fjsp_msub_v2r8(_fjsp_mul_v2r8(c6grid_00,one_sixth),_fjsp_mul_v2r8(exponent,ewclj6),vvdw6)),rinvsq00);
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 /* EWALD ELECTROSTATICS */
308 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
309 ewrt = _fjsp_mul_v2r8(r10,ewtabscale);
310 itab_tmp = _fjsp_dtox_v2r8(ewrt);
311 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
312 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
314 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
315 ewtabD = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
316 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
317 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
318 ewtabFn = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
319 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
320 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
321 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
322 velec = _fjsp_mul_v2r8(qq10,_fjsp_sub_v2r8(rinv10,velec));
323 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,rinv10),_fjsp_sub_v2r8(rinvsq10,felec));
325 /* Update potential sum for this i atom from the interaction with this j atom. */
326 velecsum = _fjsp_add_v2r8(velecsum,velec);
330 /* Update vectorial force */
331 fix1 = _fjsp_madd_v2r8(dx10,fscal,fix1);
332 fiy1 = _fjsp_madd_v2r8(dy10,fscal,fiy1);
333 fiz1 = _fjsp_madd_v2r8(dz10,fscal,fiz1);
335 fjx0 = _fjsp_madd_v2r8(dx10,fscal,fjx0);
336 fjy0 = _fjsp_madd_v2r8(dy10,fscal,fjy0);
337 fjz0 = _fjsp_madd_v2r8(dz10,fscal,fjz0);
339 /**************************
340 * CALCULATE INTERACTIONS *
341 **************************/
343 r20 = _fjsp_mul_v2r8(rsq20,rinv20);
345 /* Compute parameters for interactions between i and j atoms */
346 qq20 = _fjsp_mul_v2r8(iq2,jq0);
348 /* EWALD ELECTROSTATICS */
350 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
351 ewrt = _fjsp_mul_v2r8(r20,ewtabscale);
352 itab_tmp = _fjsp_dtox_v2r8(ewrt);
353 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
354 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
356 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
357 ewtabD = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
358 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
359 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
360 ewtabFn = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
361 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
362 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
363 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
364 velec = _fjsp_mul_v2r8(qq20,_fjsp_sub_v2r8(rinv20,velec));
365 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,rinv20),_fjsp_sub_v2r8(rinvsq20,felec));
367 /* Update potential sum for this i atom from the interaction with this j atom. */
368 velecsum = _fjsp_add_v2r8(velecsum,velec);
372 /* Update vectorial force */
373 fix2 = _fjsp_madd_v2r8(dx20,fscal,fix2);
374 fiy2 = _fjsp_madd_v2r8(dy20,fscal,fiy2);
375 fiz2 = _fjsp_madd_v2r8(dz20,fscal,fiz2);
377 fjx0 = _fjsp_madd_v2r8(dx20,fscal,fjx0);
378 fjy0 = _fjsp_madd_v2r8(dy20,fscal,fjy0);
379 fjz0 = _fjsp_madd_v2r8(dz20,fscal,fjz0);
381 gmx_fjsp_decrement_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
383 /* Inner loop uses 159 flops */
390 j_coord_offsetA = DIM*jnrA;
392 /* load j atom coordinates */
393 gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
396 /* Calculate displacement vector */
397 dx00 = _fjsp_sub_v2r8(ix0,jx0);
398 dy00 = _fjsp_sub_v2r8(iy0,jy0);
399 dz00 = _fjsp_sub_v2r8(iz0,jz0);
400 dx10 = _fjsp_sub_v2r8(ix1,jx0);
401 dy10 = _fjsp_sub_v2r8(iy1,jy0);
402 dz10 = _fjsp_sub_v2r8(iz1,jz0);
403 dx20 = _fjsp_sub_v2r8(ix2,jx0);
404 dy20 = _fjsp_sub_v2r8(iy2,jy0);
405 dz20 = _fjsp_sub_v2r8(iz2,jz0);
407 /* Calculate squared distance and things based on it */
408 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
409 rsq10 = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
410 rsq20 = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
412 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
413 rinv10 = gmx_fjsp_invsqrt_v2r8(rsq10);
414 rinv20 = gmx_fjsp_invsqrt_v2r8(rsq20);
416 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
417 rinvsq10 = _fjsp_mul_v2r8(rinv10,rinv10);
418 rinvsq20 = _fjsp_mul_v2r8(rinv20,rinv20);
420 /* Load parameters for j particles */
421 jq0 = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
422 vdwjidx0A = 2*vdwtype[jnrA+0];
424 fjx0 = _fjsp_setzero_v2r8();
425 fjy0 = _fjsp_setzero_v2r8();
426 fjz0 = _fjsp_setzero_v2r8();
428 /**************************
429 * CALCULATE INTERACTIONS *
430 **************************/
432 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
434 /* Compute parameters for interactions between i and j atoms */
435 qq00 = _fjsp_mul_v2r8(iq0,jq0);
436 gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
437 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
439 c6grid_00 = gmx_fjsp_load_2real_swizzle_v2r8(vdwgridparam+vdwioffset0+vdwjidx0A,
440 vdwgridparam+vdwioffset0+vdwjidx0B);
442 /* EWALD ELECTROSTATICS */
444 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
445 ewrt = _fjsp_mul_v2r8(r00,ewtabscale);
446 itab_tmp = _fjsp_dtox_v2r8(ewrt);
447 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
448 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
450 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
451 ewtabD = _fjsp_setzero_v2r8();
452 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
453 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
454 ewtabFn = _fjsp_setzero_v2r8();
455 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
456 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
457 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
458 velec = _fjsp_mul_v2r8(qq00,_fjsp_sub_v2r8(rinv00,velec));
459 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq00,rinv00),_fjsp_sub_v2r8(rinvsq00,felec));
461 /* Analytical LJ-PME */
462 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
463 ewcljrsq = _fjsp_mul_v2r8(ewclj2,rsq00);
464 ewclj6 = _fjsp_mul_v2r8(ewclj2,_fjsp_mul_v2r8(ewclj2,ewclj2));
465 exponent = gmx_simd_exp_d(ewcljrsq);
466 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
467 poly = _fjsp_mul_v2r8(exponent,_fjsp_madd_v2r8(_fjsp_mul_v2r8(ewcljrsq,ewcljrsq),one_half,_fjsp_sub_v2r8(one,ewcljrsq)));
468 /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
469 vvdw6 = _fjsp_mul_v2r8(_fjsp_madd_v2r8(c6grid_00,_fjsp_sub_v2r8(poly,one),c6_00),rinvsix);
470 vvdw12 = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
471 vvdw = _fjsp_msub_v2r8(vvdw12,one_twelfth,_fjsp_mul_v2r8(vvdw6,one_sixth));
472 /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
473 fvdw = _fjsp_mul_v2r8(_fjsp_add_v2r8(vvdw12,_fjsp_msub_v2r8(_fjsp_mul_v2r8(c6grid_00,one_sixth),_fjsp_mul_v2r8(exponent,ewclj6),vvdw6)),rinvsq00);
475 /* Update potential sum for this i atom from the interaction with this j atom. */
476 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
477 velecsum = _fjsp_add_v2r8(velecsum,velec);
478 vvdw = _fjsp_unpacklo_v2r8(vvdw,_fjsp_setzero_v2r8());
479 vvdwsum = _fjsp_add_v2r8(vvdwsum,vvdw);
481 fscal = _fjsp_add_v2r8(felec,fvdw);
483 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
485 /* Update vectorial force */
486 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
487 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
488 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
490 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
491 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
492 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
494 /**************************
495 * CALCULATE INTERACTIONS *
496 **************************/
498 r10 = _fjsp_mul_v2r8(rsq10,rinv10);
500 /* Compute parameters for interactions between i and j atoms */
501 qq10 = _fjsp_mul_v2r8(iq1,jq0);
503 /* EWALD ELECTROSTATICS */
505 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
506 ewrt = _fjsp_mul_v2r8(r10,ewtabscale);
507 itab_tmp = _fjsp_dtox_v2r8(ewrt);
508 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
509 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
511 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
512 ewtabD = _fjsp_setzero_v2r8();
513 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
514 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
515 ewtabFn = _fjsp_setzero_v2r8();
516 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
517 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
518 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
519 velec = _fjsp_mul_v2r8(qq10,_fjsp_sub_v2r8(rinv10,velec));
520 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,rinv10),_fjsp_sub_v2r8(rinvsq10,felec));
522 /* Update potential sum for this i atom from the interaction with this j atom. */
523 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
524 velecsum = _fjsp_add_v2r8(velecsum,velec);
528 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
530 /* Update vectorial force */
531 fix1 = _fjsp_madd_v2r8(dx10,fscal,fix1);
532 fiy1 = _fjsp_madd_v2r8(dy10,fscal,fiy1);
533 fiz1 = _fjsp_madd_v2r8(dz10,fscal,fiz1);
535 fjx0 = _fjsp_madd_v2r8(dx10,fscal,fjx0);
536 fjy0 = _fjsp_madd_v2r8(dy10,fscal,fjy0);
537 fjz0 = _fjsp_madd_v2r8(dz10,fscal,fjz0);
539 /**************************
540 * CALCULATE INTERACTIONS *
541 **************************/
543 r20 = _fjsp_mul_v2r8(rsq20,rinv20);
545 /* Compute parameters for interactions between i and j atoms */
546 qq20 = _fjsp_mul_v2r8(iq2,jq0);
548 /* EWALD ELECTROSTATICS */
550 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
551 ewrt = _fjsp_mul_v2r8(r20,ewtabscale);
552 itab_tmp = _fjsp_dtox_v2r8(ewrt);
553 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
554 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
556 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
557 ewtabD = _fjsp_setzero_v2r8();
558 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
559 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
560 ewtabFn = _fjsp_setzero_v2r8();
561 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
562 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
563 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
564 velec = _fjsp_mul_v2r8(qq20,_fjsp_sub_v2r8(rinv20,velec));
565 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,rinv20),_fjsp_sub_v2r8(rinvsq20,felec));
567 /* Update potential sum for this i atom from the interaction with this j atom. */
568 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
569 velecsum = _fjsp_add_v2r8(velecsum,velec);
573 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
575 /* Update vectorial force */
576 fix2 = _fjsp_madd_v2r8(dx20,fscal,fix2);
577 fiy2 = _fjsp_madd_v2r8(dy20,fscal,fiy2);
578 fiz2 = _fjsp_madd_v2r8(dz20,fscal,fiz2);
580 fjx0 = _fjsp_madd_v2r8(dx20,fscal,fjx0);
581 fjy0 = _fjsp_madd_v2r8(dy20,fscal,fjy0);
582 fjz0 = _fjsp_madd_v2r8(dz20,fscal,fjz0);
584 gmx_fjsp_decrement_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0);
586 /* Inner loop uses 159 flops */
589 /* End of innermost loop */
591 gmx_fjsp_update_iforce_3atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
592 f+i_coord_offset,fshift+i_shift_offset);
595 /* Update potential energies */
596 gmx_fjsp_update_1pot_v2r8(velecsum,kernel_data->energygrp_elec+ggid);
597 gmx_fjsp_update_1pot_v2r8(vvdwsum,kernel_data->energygrp_vdw+ggid);
599 /* Increment number of inner iterations */
600 inneriter += j_index_end - j_index_start;
602 /* Outer loop uses 20 flops */
605 /* Increment number of outer iterations */
608 /* Update outer/inner flops */
610 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*159);
613 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJEw_GeomW3P1_F_sparc64_hpc_ace_double
614 * Electrostatics interaction: Ewald
615 * VdW interaction: LJEwald
616 * Geometry: Water3-Particle
617 * Calculate force/pot: Force
620 nb_kernel_ElecEw_VdwLJEw_GeomW3P1_F_sparc64_hpc_ace_double
621 (t_nblist * gmx_restrict nlist,
622 rvec * gmx_restrict xx,
623 rvec * gmx_restrict ff,
624 t_forcerec * gmx_restrict fr,
625 t_mdatoms * gmx_restrict mdatoms,
626 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
627 t_nrnb * gmx_restrict nrnb)
629 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
630 * just 0 for non-waters.
631 * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
632 * jnr indices corresponding to data put in the four positions in the SIMD register.
634 int i_shift_offset,i_coord_offset,outeriter,inneriter;
635 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
637 int j_coord_offsetA,j_coord_offsetB;
638 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
640 real *shiftvec,*fshift,*x,*f;
641 _fjsp_v2r8 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
643 _fjsp_v2r8 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
645 _fjsp_v2r8 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
647 _fjsp_v2r8 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
648 int vdwjidx0A,vdwjidx0B;
649 _fjsp_v2r8 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
650 _fjsp_v2r8 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
651 _fjsp_v2r8 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
652 _fjsp_v2r8 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
653 _fjsp_v2r8 velec,felec,velecsum,facel,crf,krf,krf2;
656 _fjsp_v2r8 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
659 _fjsp_v2r8 one_sixth = gmx_fjsp_set1_v2r8(1.0/6.0);
660 _fjsp_v2r8 one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
661 _fjsp_v2r8 c6grid_00;
662 _fjsp_v2r8 c6grid_10;
663 _fjsp_v2r8 c6grid_20;
665 _fjsp_v2r8 ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
666 _fjsp_v2r8 one_half = gmx_fjsp_set1_v2r8(0.5);
667 _fjsp_v2r8 minus_one = gmx_fjsp_set1_v2r8(-1.0);
668 _fjsp_v2r8 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
671 _fjsp_v2r8 dummy_mask,cutoff_mask;
672 _fjsp_v2r8 one = gmx_fjsp_set1_v2r8(1.0);
673 _fjsp_v2r8 two = gmx_fjsp_set1_v2r8(2.0);
674 union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
681 jindex = nlist->jindex;
683 shiftidx = nlist->shift;
685 shiftvec = fr->shift_vec[0];
686 fshift = fr->fshift[0];
687 facel = gmx_fjsp_set1_v2r8(fr->epsfac);
688 charge = mdatoms->chargeA;
689 nvdwtype = fr->ntype;
691 vdwtype = mdatoms->typeA;
692 vdwgridparam = fr->ljpme_c6grid;
693 sh_lj_ewald = gmx_fjsp_set1_v2r8(fr->ic->sh_lj_ewald);
694 ewclj = gmx_fjsp_set1_v2r8(fr->ewaldcoeff_lj);
695 ewclj2 = _fjsp_mul_v2r8(minus_one,_fjsp_mul_v2r8(ewclj,ewclj));
697 sh_ewald = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
698 ewtab = fr->ic->tabq_coul_F;
699 ewtabscale = gmx_fjsp_set1_v2r8(fr->ic->tabq_scale);
700 ewtabhalfspace = gmx_fjsp_set1_v2r8(0.5/fr->ic->tabq_scale);
702 /* Setup water-specific parameters */
703 inr = nlist->iinr[0];
704 iq0 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+0]));
705 iq1 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
706 iq2 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
707 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
709 /* Avoid stupid compiler warnings */
717 /* Start outer loop over neighborlists */
718 for(iidx=0; iidx<nri; iidx++)
720 /* Load shift vector for this list */
721 i_shift_offset = DIM*shiftidx[iidx];
723 /* Load limits for loop over neighbors */
724 j_index_start = jindex[iidx];
725 j_index_end = jindex[iidx+1];
727 /* Get outer coordinate index */
729 i_coord_offset = DIM*inr;
731 /* Load i particle coords and add shift vector */
732 gmx_fjsp_load_shift_and_3rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
733 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
735 fix0 = _fjsp_setzero_v2r8();
736 fiy0 = _fjsp_setzero_v2r8();
737 fiz0 = _fjsp_setzero_v2r8();
738 fix1 = _fjsp_setzero_v2r8();
739 fiy1 = _fjsp_setzero_v2r8();
740 fiz1 = _fjsp_setzero_v2r8();
741 fix2 = _fjsp_setzero_v2r8();
742 fiy2 = _fjsp_setzero_v2r8();
743 fiz2 = _fjsp_setzero_v2r8();
745 /* Start inner kernel loop */
746 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
749 /* Get j neighbor index, and coordinate index */
752 j_coord_offsetA = DIM*jnrA;
753 j_coord_offsetB = DIM*jnrB;
755 /* load j atom coordinates */
756 gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
759 /* Calculate displacement vector */
760 dx00 = _fjsp_sub_v2r8(ix0,jx0);
761 dy00 = _fjsp_sub_v2r8(iy0,jy0);
762 dz00 = _fjsp_sub_v2r8(iz0,jz0);
763 dx10 = _fjsp_sub_v2r8(ix1,jx0);
764 dy10 = _fjsp_sub_v2r8(iy1,jy0);
765 dz10 = _fjsp_sub_v2r8(iz1,jz0);
766 dx20 = _fjsp_sub_v2r8(ix2,jx0);
767 dy20 = _fjsp_sub_v2r8(iy2,jy0);
768 dz20 = _fjsp_sub_v2r8(iz2,jz0);
770 /* Calculate squared distance and things based on it */
771 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
772 rsq10 = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
773 rsq20 = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
775 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
776 rinv10 = gmx_fjsp_invsqrt_v2r8(rsq10);
777 rinv20 = gmx_fjsp_invsqrt_v2r8(rsq20);
779 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
780 rinvsq10 = _fjsp_mul_v2r8(rinv10,rinv10);
781 rinvsq20 = _fjsp_mul_v2r8(rinv20,rinv20);
783 /* Load parameters for j particles */
784 jq0 = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
785 vdwjidx0A = 2*vdwtype[jnrA+0];
786 vdwjidx0B = 2*vdwtype[jnrB+0];
788 fjx0 = _fjsp_setzero_v2r8();
789 fjy0 = _fjsp_setzero_v2r8();
790 fjz0 = _fjsp_setzero_v2r8();
792 /**************************
793 * CALCULATE INTERACTIONS *
794 **************************/
796 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
798 /* Compute parameters for interactions between i and j atoms */
799 qq00 = _fjsp_mul_v2r8(iq0,jq0);
800 gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
801 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
803 c6grid_00 = gmx_fjsp_load_2real_swizzle_v2r8(vdwgridparam+vdwioffset0+vdwjidx0A,
804 vdwgridparam+vdwioffset0+vdwjidx0B);
806 /* EWALD ELECTROSTATICS */
808 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
809 ewrt = _fjsp_mul_v2r8(r00,ewtabscale);
810 itab_tmp = _fjsp_dtox_v2r8(ewrt);
811 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
812 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
814 gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
816 felec = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
817 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq00,rinv00),_fjsp_sub_v2r8(rinvsq00,felec));
819 /* Analytical LJ-PME */
820 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
821 ewcljrsq = _fjsp_mul_v2r8(ewclj2,rsq00);
822 ewclj6 = _fjsp_mul_v2r8(ewclj2,_fjsp_mul_v2r8(ewclj2,ewclj2));
823 exponent = gmx_simd_exp_d(ewcljrsq);
824 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
825 poly = _fjsp_mul_v2r8(exponent,_fjsp_madd_v2r8(_fjsp_mul_v2r8(ewcljrsq,ewcljrsq),one_half,_fjsp_sub_v2r8(one,ewcljrsq)));
826 /* f6A = 6 * C6grid * (1 - poly) */
827 f6A = _fjsp_mul_v2r8(c6grid_00,_fjsp_sub_v2r8(one,poly));
828 /* f6B = C6grid * exponent * beta^6 */
829 f6B = _fjsp_mul_v2r8(_fjsp_mul_v2r8(c6grid_00,one_sixth),_fjsp_mul_v2r8(exponent,ewclj6));
830 /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
831 fvdw = _fjsp_mul_v2r8(_fjsp_madd_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,_fjsp_sub_v2r8(c6_00,f6A)),rinvsix,f6B),rinvsq00);
833 fscal = _fjsp_add_v2r8(felec,fvdw);
835 /* Update vectorial force */
836 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
837 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
838 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
840 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
841 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
842 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
844 /**************************
845 * CALCULATE INTERACTIONS *
846 **************************/
848 r10 = _fjsp_mul_v2r8(rsq10,rinv10);
850 /* Compute parameters for interactions between i and j atoms */
851 qq10 = _fjsp_mul_v2r8(iq1,jq0);
853 /* EWALD ELECTROSTATICS */
855 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
856 ewrt = _fjsp_mul_v2r8(r10,ewtabscale);
857 itab_tmp = _fjsp_dtox_v2r8(ewrt);
858 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
859 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
861 gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
863 felec = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
864 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,rinv10),_fjsp_sub_v2r8(rinvsq10,felec));
868 /* Update vectorial force */
869 fix1 = _fjsp_madd_v2r8(dx10,fscal,fix1);
870 fiy1 = _fjsp_madd_v2r8(dy10,fscal,fiy1);
871 fiz1 = _fjsp_madd_v2r8(dz10,fscal,fiz1);
873 fjx0 = _fjsp_madd_v2r8(dx10,fscal,fjx0);
874 fjy0 = _fjsp_madd_v2r8(dy10,fscal,fjy0);
875 fjz0 = _fjsp_madd_v2r8(dz10,fscal,fjz0);
877 /**************************
878 * CALCULATE INTERACTIONS *
879 **************************/
881 r20 = _fjsp_mul_v2r8(rsq20,rinv20);
883 /* Compute parameters for interactions between i and j atoms */
884 qq20 = _fjsp_mul_v2r8(iq2,jq0);
886 /* EWALD ELECTROSTATICS */
888 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
889 ewrt = _fjsp_mul_v2r8(r20,ewtabscale);
890 itab_tmp = _fjsp_dtox_v2r8(ewrt);
891 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
892 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
894 gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
896 felec = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
897 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,rinv20),_fjsp_sub_v2r8(rinvsq20,felec));
901 /* Update vectorial force */
902 fix2 = _fjsp_madd_v2r8(dx20,fscal,fix2);
903 fiy2 = _fjsp_madd_v2r8(dy20,fscal,fiy2);
904 fiz2 = _fjsp_madd_v2r8(dz20,fscal,fiz2);
906 fjx0 = _fjsp_madd_v2r8(dx20,fscal,fjx0);
907 fjy0 = _fjsp_madd_v2r8(dy20,fscal,fjy0);
908 fjz0 = _fjsp_madd_v2r8(dz20,fscal,fjz0);
910 gmx_fjsp_decrement_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
912 /* Inner loop uses 142 flops */
919 j_coord_offsetA = DIM*jnrA;
921 /* load j atom coordinates */
922 gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
925 /* Calculate displacement vector */
926 dx00 = _fjsp_sub_v2r8(ix0,jx0);
927 dy00 = _fjsp_sub_v2r8(iy0,jy0);
928 dz00 = _fjsp_sub_v2r8(iz0,jz0);
929 dx10 = _fjsp_sub_v2r8(ix1,jx0);
930 dy10 = _fjsp_sub_v2r8(iy1,jy0);
931 dz10 = _fjsp_sub_v2r8(iz1,jz0);
932 dx20 = _fjsp_sub_v2r8(ix2,jx0);
933 dy20 = _fjsp_sub_v2r8(iy2,jy0);
934 dz20 = _fjsp_sub_v2r8(iz2,jz0);
936 /* Calculate squared distance and things based on it */
937 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
938 rsq10 = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
939 rsq20 = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
941 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
942 rinv10 = gmx_fjsp_invsqrt_v2r8(rsq10);
943 rinv20 = gmx_fjsp_invsqrt_v2r8(rsq20);
945 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
946 rinvsq10 = _fjsp_mul_v2r8(rinv10,rinv10);
947 rinvsq20 = _fjsp_mul_v2r8(rinv20,rinv20);
949 /* Load parameters for j particles */
950 jq0 = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
951 vdwjidx0A = 2*vdwtype[jnrA+0];
953 fjx0 = _fjsp_setzero_v2r8();
954 fjy0 = _fjsp_setzero_v2r8();
955 fjz0 = _fjsp_setzero_v2r8();
957 /**************************
958 * CALCULATE INTERACTIONS *
959 **************************/
961 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
963 /* Compute parameters for interactions between i and j atoms */
964 qq00 = _fjsp_mul_v2r8(iq0,jq0);
965 gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
966 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
968 c6grid_00 = gmx_fjsp_load_2real_swizzle_v2r8(vdwgridparam+vdwioffset0+vdwjidx0A,
969 vdwgridparam+vdwioffset0+vdwjidx0B);
971 /* EWALD ELECTROSTATICS */
973 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
974 ewrt = _fjsp_mul_v2r8(r00,ewtabscale);
975 itab_tmp = _fjsp_dtox_v2r8(ewrt);
976 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
977 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
979 gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
980 felec = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
981 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq00,rinv00),_fjsp_sub_v2r8(rinvsq00,felec));
983 /* Analytical LJ-PME */
984 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
985 ewcljrsq = _fjsp_mul_v2r8(ewclj2,rsq00);
986 ewclj6 = _fjsp_mul_v2r8(ewclj2,_fjsp_mul_v2r8(ewclj2,ewclj2));
987 exponent = gmx_simd_exp_d(ewcljrsq);
988 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
989 poly = _fjsp_mul_v2r8(exponent,_fjsp_madd_v2r8(_fjsp_mul_v2r8(ewcljrsq,ewcljrsq),one_half,_fjsp_sub_v2r8(one,ewcljrsq)));
990 /* f6A = 6 * C6grid * (1 - poly) */
991 f6A = _fjsp_mul_v2r8(c6grid_00,_fjsp_sub_v2r8(one,poly));
992 /* f6B = C6grid * exponent * beta^6 */
993 f6B = _fjsp_mul_v2r8(_fjsp_mul_v2r8(c6grid_00,one_sixth),_fjsp_mul_v2r8(exponent,ewclj6));
994 /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
995 fvdw = _fjsp_mul_v2r8(_fjsp_madd_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,_fjsp_sub_v2r8(c6_00,f6A)),rinvsix,f6B),rinvsq00);
997 fscal = _fjsp_add_v2r8(felec,fvdw);
999 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1001 /* Update vectorial force */
1002 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
1003 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
1004 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
1006 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
1007 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
1008 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
1010 /**************************
1011 * CALCULATE INTERACTIONS *
1012 **************************/
1014 r10 = _fjsp_mul_v2r8(rsq10,rinv10);
1016 /* Compute parameters for interactions between i and j atoms */
1017 qq10 = _fjsp_mul_v2r8(iq1,jq0);
1019 /* EWALD ELECTROSTATICS */
1021 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1022 ewrt = _fjsp_mul_v2r8(r10,ewtabscale);
1023 itab_tmp = _fjsp_dtox_v2r8(ewrt);
1024 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1025 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1027 gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
1028 felec = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1029 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,rinv10),_fjsp_sub_v2r8(rinvsq10,felec));
1033 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1035 /* Update vectorial force */
1036 fix1 = _fjsp_madd_v2r8(dx10,fscal,fix1);
1037 fiy1 = _fjsp_madd_v2r8(dy10,fscal,fiy1);
1038 fiz1 = _fjsp_madd_v2r8(dz10,fscal,fiz1);
1040 fjx0 = _fjsp_madd_v2r8(dx10,fscal,fjx0);
1041 fjy0 = _fjsp_madd_v2r8(dy10,fscal,fjy0);
1042 fjz0 = _fjsp_madd_v2r8(dz10,fscal,fjz0);
1044 /**************************
1045 * CALCULATE INTERACTIONS *
1046 **************************/
1048 r20 = _fjsp_mul_v2r8(rsq20,rinv20);
1050 /* Compute parameters for interactions between i and j atoms */
1051 qq20 = _fjsp_mul_v2r8(iq2,jq0);
1053 /* EWALD ELECTROSTATICS */
1055 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1056 ewrt = _fjsp_mul_v2r8(r20,ewtabscale);
1057 itab_tmp = _fjsp_dtox_v2r8(ewrt);
1058 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1059 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1061 gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
1062 felec = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1063 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,rinv20),_fjsp_sub_v2r8(rinvsq20,felec));
1067 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1069 /* Update vectorial force */
1070 fix2 = _fjsp_madd_v2r8(dx20,fscal,fix2);
1071 fiy2 = _fjsp_madd_v2r8(dy20,fscal,fiy2);
1072 fiz2 = _fjsp_madd_v2r8(dz20,fscal,fiz2);
1074 fjx0 = _fjsp_madd_v2r8(dx20,fscal,fjx0);
1075 fjy0 = _fjsp_madd_v2r8(dy20,fscal,fjy0);
1076 fjz0 = _fjsp_madd_v2r8(dz20,fscal,fjz0);
1078 gmx_fjsp_decrement_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1080 /* Inner loop uses 142 flops */
1083 /* End of innermost loop */
1085 gmx_fjsp_update_iforce_3atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1086 f+i_coord_offset,fshift+i_shift_offset);
1088 /* Increment number of inner iterations */
1089 inneriter += j_index_end - j_index_start;
1091 /* Outer loop uses 18 flops */
1094 /* Increment number of outer iterations */
1097 /* Update outer/inner flops */
1099 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*142);