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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/gmxlib/nrnb.h"
47 #include "kernelutil_sparc64_hpc_ace_double.h"
50 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJEw_GeomW3P1_VF_sparc64_hpc_ace_double
51 * Electrostatics interaction: Ewald
52 * VdW interaction: LJEwald
53 * Geometry: Water3-Particle
54 * Calculate force/pot: PotentialAndForce
57 nb_kernel_ElecEw_VdwLJEw_GeomW3P1_VF_sparc64_hpc_ace_double
58 (t_nblist * gmx_restrict nlist,
59 rvec * gmx_restrict xx,
60 rvec * gmx_restrict ff,
61 struct t_forcerec * gmx_restrict fr,
62 t_mdatoms * gmx_restrict mdatoms,
63 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
64 t_nrnb * gmx_restrict nrnb)
66 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
67 * just 0 for non-waters.
68 * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
69 * jnr indices corresponding to data put in the four positions in the SIMD register.
71 int i_shift_offset,i_coord_offset,outeriter,inneriter;
72 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
74 int j_coord_offsetA,j_coord_offsetB;
75 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
77 real *shiftvec,*fshift,*x,*f;
78 _fjsp_v2r8 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
80 _fjsp_v2r8 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
82 _fjsp_v2r8 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
84 _fjsp_v2r8 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
85 int vdwjidx0A,vdwjidx0B;
86 _fjsp_v2r8 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
87 _fjsp_v2r8 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
88 _fjsp_v2r8 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
89 _fjsp_v2r8 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
90 _fjsp_v2r8 velec,felec,velecsum,facel,crf,krf,krf2;
93 _fjsp_v2r8 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
96 _fjsp_v2r8 one_sixth = gmx_fjsp_set1_v2r8(1.0/6.0);
97 _fjsp_v2r8 one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
100 _fjsp_v2r8 c6grid_20;
102 _fjsp_v2r8 ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
103 _fjsp_v2r8 one_half = gmx_fjsp_set1_v2r8(0.5);
104 _fjsp_v2r8 minus_one = gmx_fjsp_set1_v2r8(-1.0);
105 _fjsp_v2r8 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
108 _fjsp_v2r8 dummy_mask,cutoff_mask;
109 _fjsp_v2r8 one = gmx_fjsp_set1_v2r8(1.0);
110 _fjsp_v2r8 two = gmx_fjsp_set1_v2r8(2.0);
111 union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
118 jindex = nlist->jindex;
120 shiftidx = nlist->shift;
122 shiftvec = fr->shift_vec[0];
123 fshift = fr->fshift[0];
124 facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
125 charge = mdatoms->chargeA;
126 nvdwtype = fr->ntype;
128 vdwtype = mdatoms->typeA;
129 vdwgridparam = fr->ljpme_c6grid;
130 sh_lj_ewald = gmx_fjsp_set1_v2r8(fr->ic->sh_lj_ewald);
131 ewclj = gmx_fjsp_set1_v2r8(fr->ic->ewaldcoeff_lj);
132 ewclj2 = _fjsp_mul_v2r8(minus_one,_fjsp_mul_v2r8(ewclj,ewclj));
134 sh_ewald = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
135 ewtab = fr->ic->tabq_coul_FDV0;
136 ewtabscale = gmx_fjsp_set1_v2r8(fr->ic->tabq_scale);
137 ewtabhalfspace = gmx_fjsp_set1_v2r8(0.5/fr->ic->tabq_scale);
139 /* Setup water-specific parameters */
140 inr = nlist->iinr[0];
141 iq0 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+0]));
142 iq1 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
143 iq2 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
144 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
146 /* Avoid stupid compiler warnings */
154 /* Start outer loop over neighborlists */
155 for(iidx=0; iidx<nri; iidx++)
157 /* Load shift vector for this list */
158 i_shift_offset = DIM*shiftidx[iidx];
160 /* Load limits for loop over neighbors */
161 j_index_start = jindex[iidx];
162 j_index_end = jindex[iidx+1];
164 /* Get outer coordinate index */
166 i_coord_offset = DIM*inr;
168 /* Load i particle coords and add shift vector */
169 gmx_fjsp_load_shift_and_3rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
170 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
172 fix0 = _fjsp_setzero_v2r8();
173 fiy0 = _fjsp_setzero_v2r8();
174 fiz0 = _fjsp_setzero_v2r8();
175 fix1 = _fjsp_setzero_v2r8();
176 fiy1 = _fjsp_setzero_v2r8();
177 fiz1 = _fjsp_setzero_v2r8();
178 fix2 = _fjsp_setzero_v2r8();
179 fiy2 = _fjsp_setzero_v2r8();
180 fiz2 = _fjsp_setzero_v2r8();
182 /* Reset potential sums */
183 velecsum = _fjsp_setzero_v2r8();
184 vvdwsum = _fjsp_setzero_v2r8();
186 /* Start inner kernel loop */
187 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
190 /* Get j neighbor index, and coordinate index */
193 j_coord_offsetA = DIM*jnrA;
194 j_coord_offsetB = DIM*jnrB;
196 /* load j atom coordinates */
197 gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
200 /* Calculate displacement vector */
201 dx00 = _fjsp_sub_v2r8(ix0,jx0);
202 dy00 = _fjsp_sub_v2r8(iy0,jy0);
203 dz00 = _fjsp_sub_v2r8(iz0,jz0);
204 dx10 = _fjsp_sub_v2r8(ix1,jx0);
205 dy10 = _fjsp_sub_v2r8(iy1,jy0);
206 dz10 = _fjsp_sub_v2r8(iz1,jz0);
207 dx20 = _fjsp_sub_v2r8(ix2,jx0);
208 dy20 = _fjsp_sub_v2r8(iy2,jy0);
209 dz20 = _fjsp_sub_v2r8(iz2,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);
216 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
217 rinv10 = gmx_fjsp_invsqrt_v2r8(rsq10);
218 rinv20 = gmx_fjsp_invsqrt_v2r8(rsq20);
220 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
221 rinvsq10 = _fjsp_mul_v2r8(rinv10,rinv10);
222 rinvsq20 = _fjsp_mul_v2r8(rinv20,rinv20);
224 /* Load parameters for j particles */
225 jq0 = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
226 vdwjidx0A = 2*vdwtype[jnrA+0];
227 vdwjidx0B = 2*vdwtype[jnrB+0];
229 fjx0 = _fjsp_setzero_v2r8();
230 fjy0 = _fjsp_setzero_v2r8();
231 fjz0 = _fjsp_setzero_v2r8();
233 /**************************
234 * CALCULATE INTERACTIONS *
235 **************************/
237 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
239 /* Compute parameters for interactions between i and j atoms */
240 qq00 = _fjsp_mul_v2r8(iq0,jq0);
241 gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
242 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
244 c6grid_00 = gmx_fjsp_load_2real_swizzle_v2r8(vdwgridparam+vdwioffset0+vdwjidx0A,
245 vdwgridparam+vdwioffset0+vdwjidx0B);
247 /* EWALD ELECTROSTATICS */
249 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
250 ewrt = _fjsp_mul_v2r8(r00,ewtabscale);
251 itab_tmp = _fjsp_dtox_v2r8(ewrt);
252 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
253 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
255 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
256 ewtabD = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
257 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
258 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
259 ewtabFn = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
260 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
261 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
262 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
263 velec = _fjsp_mul_v2r8(qq00,_fjsp_sub_v2r8(rinv00,velec));
264 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq00,rinv00),_fjsp_sub_v2r8(rinvsq00,felec));
266 /* Analytical LJ-PME */
267 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
268 ewcljrsq = _fjsp_mul_v2r8(ewclj2,rsq00);
269 ewclj6 = _fjsp_mul_v2r8(ewclj2,_fjsp_mul_v2r8(ewclj2,ewclj2));
270 exponent = gmx_simd_exp_d(ewcljrsq);
271 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
272 poly = _fjsp_mul_v2r8(exponent,_fjsp_madd_v2r8(_fjsp_mul_v2r8(ewcljrsq,ewcljrsq),one_half,_fjsp_sub_v2r8(one,ewcljrsq)));
273 /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
274 vvdw6 = _fjsp_mul_v2r8(_fjsp_madd_v2r8(c6grid_00,_fjsp_sub_v2r8(poly,one),c6_00),rinvsix);
275 vvdw12 = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
276 vvdw = _fjsp_msub_v2r8(vvdw12,one_twelfth,_fjsp_mul_v2r8(vvdw6,one_sixth));
277 /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
278 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);
280 /* Update potential sum for this i atom from the interaction with this j atom. */
281 velecsum = _fjsp_add_v2r8(velecsum,velec);
282 vvdwsum = _fjsp_add_v2r8(vvdwsum,vvdw);
284 fscal = _fjsp_add_v2r8(felec,fvdw);
286 /* Update vectorial force */
287 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
288 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
289 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
291 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
292 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
293 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
295 /**************************
296 * CALCULATE INTERACTIONS *
297 **************************/
299 r10 = _fjsp_mul_v2r8(rsq10,rinv10);
301 /* Compute parameters for interactions between i and j atoms */
302 qq10 = _fjsp_mul_v2r8(iq1,jq0);
304 /* EWALD ELECTROSTATICS */
306 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
307 ewrt = _fjsp_mul_v2r8(r10,ewtabscale);
308 itab_tmp = _fjsp_dtox_v2r8(ewrt);
309 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
310 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
312 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
313 ewtabD = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
314 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
315 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
316 ewtabFn = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
317 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
318 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
319 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
320 velec = _fjsp_mul_v2r8(qq10,_fjsp_sub_v2r8(rinv10,velec));
321 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,rinv10),_fjsp_sub_v2r8(rinvsq10,felec));
323 /* Update potential sum for this i atom from the interaction with this j atom. */
324 velecsum = _fjsp_add_v2r8(velecsum,velec);
328 /* Update vectorial force */
329 fix1 = _fjsp_madd_v2r8(dx10,fscal,fix1);
330 fiy1 = _fjsp_madd_v2r8(dy10,fscal,fiy1);
331 fiz1 = _fjsp_madd_v2r8(dz10,fscal,fiz1);
333 fjx0 = _fjsp_madd_v2r8(dx10,fscal,fjx0);
334 fjy0 = _fjsp_madd_v2r8(dy10,fscal,fjy0);
335 fjz0 = _fjsp_madd_v2r8(dz10,fscal,fjz0);
337 /**************************
338 * CALCULATE INTERACTIONS *
339 **************************/
341 r20 = _fjsp_mul_v2r8(rsq20,rinv20);
343 /* Compute parameters for interactions between i and j atoms */
344 qq20 = _fjsp_mul_v2r8(iq2,jq0);
346 /* EWALD ELECTROSTATICS */
348 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
349 ewrt = _fjsp_mul_v2r8(r20,ewtabscale);
350 itab_tmp = _fjsp_dtox_v2r8(ewrt);
351 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
352 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
354 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
355 ewtabD = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
356 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
357 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
358 ewtabFn = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
359 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
360 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
361 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
362 velec = _fjsp_mul_v2r8(qq20,_fjsp_sub_v2r8(rinv20,velec));
363 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,rinv20),_fjsp_sub_v2r8(rinvsq20,felec));
365 /* Update potential sum for this i atom from the interaction with this j atom. */
366 velecsum = _fjsp_add_v2r8(velecsum,velec);
370 /* Update vectorial force */
371 fix2 = _fjsp_madd_v2r8(dx20,fscal,fix2);
372 fiy2 = _fjsp_madd_v2r8(dy20,fscal,fiy2);
373 fiz2 = _fjsp_madd_v2r8(dz20,fscal,fiz2);
375 fjx0 = _fjsp_madd_v2r8(dx20,fscal,fjx0);
376 fjy0 = _fjsp_madd_v2r8(dy20,fscal,fjy0);
377 fjz0 = _fjsp_madd_v2r8(dz20,fscal,fjz0);
379 gmx_fjsp_decrement_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
381 /* Inner loop uses 159 flops */
388 j_coord_offsetA = DIM*jnrA;
390 /* load j atom coordinates */
391 gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
394 /* Calculate displacement vector */
395 dx00 = _fjsp_sub_v2r8(ix0,jx0);
396 dy00 = _fjsp_sub_v2r8(iy0,jy0);
397 dz00 = _fjsp_sub_v2r8(iz0,jz0);
398 dx10 = _fjsp_sub_v2r8(ix1,jx0);
399 dy10 = _fjsp_sub_v2r8(iy1,jy0);
400 dz10 = _fjsp_sub_v2r8(iz1,jz0);
401 dx20 = _fjsp_sub_v2r8(ix2,jx0);
402 dy20 = _fjsp_sub_v2r8(iy2,jy0);
403 dz20 = _fjsp_sub_v2r8(iz2,jz0);
405 /* Calculate squared distance and things based on it */
406 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
407 rsq10 = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
408 rsq20 = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
410 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
411 rinv10 = gmx_fjsp_invsqrt_v2r8(rsq10);
412 rinv20 = gmx_fjsp_invsqrt_v2r8(rsq20);
414 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
415 rinvsq10 = _fjsp_mul_v2r8(rinv10,rinv10);
416 rinvsq20 = _fjsp_mul_v2r8(rinv20,rinv20);
418 /* Load parameters for j particles */
419 jq0 = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
420 vdwjidx0A = 2*vdwtype[jnrA+0];
422 fjx0 = _fjsp_setzero_v2r8();
423 fjy0 = _fjsp_setzero_v2r8();
424 fjz0 = _fjsp_setzero_v2r8();
426 /**************************
427 * CALCULATE INTERACTIONS *
428 **************************/
430 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
432 /* Compute parameters for interactions between i and j atoms */
433 qq00 = _fjsp_mul_v2r8(iq0,jq0);
434 gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
435 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
437 c6grid_00 = gmx_fjsp_load_2real_swizzle_v2r8(vdwgridparam+vdwioffset0+vdwjidx0A,
438 vdwgridparam+vdwioffset0+vdwjidx0B);
440 /* EWALD ELECTROSTATICS */
442 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
443 ewrt = _fjsp_mul_v2r8(r00,ewtabscale);
444 itab_tmp = _fjsp_dtox_v2r8(ewrt);
445 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
446 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
448 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
449 ewtabD = _fjsp_setzero_v2r8();
450 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
451 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
452 ewtabFn = _fjsp_setzero_v2r8();
453 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
454 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
455 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
456 velec = _fjsp_mul_v2r8(qq00,_fjsp_sub_v2r8(rinv00,velec));
457 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq00,rinv00),_fjsp_sub_v2r8(rinvsq00,felec));
459 /* Analytical LJ-PME */
460 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
461 ewcljrsq = _fjsp_mul_v2r8(ewclj2,rsq00);
462 ewclj6 = _fjsp_mul_v2r8(ewclj2,_fjsp_mul_v2r8(ewclj2,ewclj2));
463 exponent = gmx_simd_exp_d(ewcljrsq);
464 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
465 poly = _fjsp_mul_v2r8(exponent,_fjsp_madd_v2r8(_fjsp_mul_v2r8(ewcljrsq,ewcljrsq),one_half,_fjsp_sub_v2r8(one,ewcljrsq)));
466 /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
467 vvdw6 = _fjsp_mul_v2r8(_fjsp_madd_v2r8(c6grid_00,_fjsp_sub_v2r8(poly,one),c6_00),rinvsix);
468 vvdw12 = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
469 vvdw = _fjsp_msub_v2r8(vvdw12,one_twelfth,_fjsp_mul_v2r8(vvdw6,one_sixth));
470 /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
471 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);
473 /* Update potential sum for this i atom from the interaction with this j atom. */
474 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
475 velecsum = _fjsp_add_v2r8(velecsum,velec);
476 vvdw = _fjsp_unpacklo_v2r8(vvdw,_fjsp_setzero_v2r8());
477 vvdwsum = _fjsp_add_v2r8(vvdwsum,vvdw);
479 fscal = _fjsp_add_v2r8(felec,fvdw);
481 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
483 /* Update vectorial force */
484 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
485 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
486 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
488 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
489 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
490 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
492 /**************************
493 * CALCULATE INTERACTIONS *
494 **************************/
496 r10 = _fjsp_mul_v2r8(rsq10,rinv10);
498 /* Compute parameters for interactions between i and j atoms */
499 qq10 = _fjsp_mul_v2r8(iq1,jq0);
501 /* EWALD ELECTROSTATICS */
503 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
504 ewrt = _fjsp_mul_v2r8(r10,ewtabscale);
505 itab_tmp = _fjsp_dtox_v2r8(ewrt);
506 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
507 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
509 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
510 ewtabD = _fjsp_setzero_v2r8();
511 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
512 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
513 ewtabFn = _fjsp_setzero_v2r8();
514 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
515 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
516 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
517 velec = _fjsp_mul_v2r8(qq10,_fjsp_sub_v2r8(rinv10,velec));
518 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,rinv10),_fjsp_sub_v2r8(rinvsq10,felec));
520 /* Update potential sum for this i atom from the interaction with this j atom. */
521 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
522 velecsum = _fjsp_add_v2r8(velecsum,velec);
526 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
528 /* Update vectorial force */
529 fix1 = _fjsp_madd_v2r8(dx10,fscal,fix1);
530 fiy1 = _fjsp_madd_v2r8(dy10,fscal,fiy1);
531 fiz1 = _fjsp_madd_v2r8(dz10,fscal,fiz1);
533 fjx0 = _fjsp_madd_v2r8(dx10,fscal,fjx0);
534 fjy0 = _fjsp_madd_v2r8(dy10,fscal,fjy0);
535 fjz0 = _fjsp_madd_v2r8(dz10,fscal,fjz0);
537 /**************************
538 * CALCULATE INTERACTIONS *
539 **************************/
541 r20 = _fjsp_mul_v2r8(rsq20,rinv20);
543 /* Compute parameters for interactions between i and j atoms */
544 qq20 = _fjsp_mul_v2r8(iq2,jq0);
546 /* EWALD ELECTROSTATICS */
548 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
549 ewrt = _fjsp_mul_v2r8(r20,ewtabscale);
550 itab_tmp = _fjsp_dtox_v2r8(ewrt);
551 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
552 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
554 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
555 ewtabD = _fjsp_setzero_v2r8();
556 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
557 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
558 ewtabFn = _fjsp_setzero_v2r8();
559 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
560 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
561 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
562 velec = _fjsp_mul_v2r8(qq20,_fjsp_sub_v2r8(rinv20,velec));
563 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,rinv20),_fjsp_sub_v2r8(rinvsq20,felec));
565 /* Update potential sum for this i atom from the interaction with this j atom. */
566 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
567 velecsum = _fjsp_add_v2r8(velecsum,velec);
571 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
573 /* Update vectorial force */
574 fix2 = _fjsp_madd_v2r8(dx20,fscal,fix2);
575 fiy2 = _fjsp_madd_v2r8(dy20,fscal,fiy2);
576 fiz2 = _fjsp_madd_v2r8(dz20,fscal,fiz2);
578 fjx0 = _fjsp_madd_v2r8(dx20,fscal,fjx0);
579 fjy0 = _fjsp_madd_v2r8(dy20,fscal,fjy0);
580 fjz0 = _fjsp_madd_v2r8(dz20,fscal,fjz0);
582 gmx_fjsp_decrement_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0);
584 /* Inner loop uses 159 flops */
587 /* End of innermost loop */
589 gmx_fjsp_update_iforce_3atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
590 f+i_coord_offset,fshift+i_shift_offset);
593 /* Update potential energies */
594 gmx_fjsp_update_1pot_v2r8(velecsum,kernel_data->energygrp_elec+ggid);
595 gmx_fjsp_update_1pot_v2r8(vvdwsum,kernel_data->energygrp_vdw+ggid);
597 /* Increment number of inner iterations */
598 inneriter += j_index_end - j_index_start;
600 /* Outer loop uses 20 flops */
603 /* Increment number of outer iterations */
606 /* Update outer/inner flops */
608 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*159);
611 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJEw_GeomW3P1_F_sparc64_hpc_ace_double
612 * Electrostatics interaction: Ewald
613 * VdW interaction: LJEwald
614 * Geometry: Water3-Particle
615 * Calculate force/pot: Force
618 nb_kernel_ElecEw_VdwLJEw_GeomW3P1_F_sparc64_hpc_ace_double
619 (t_nblist * gmx_restrict nlist,
620 rvec * gmx_restrict xx,
621 rvec * gmx_restrict ff,
622 struct t_forcerec * gmx_restrict fr,
623 t_mdatoms * gmx_restrict mdatoms,
624 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
625 t_nrnb * gmx_restrict nrnb)
627 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
628 * just 0 for non-waters.
629 * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
630 * jnr indices corresponding to data put in the four positions in the SIMD register.
632 int i_shift_offset,i_coord_offset,outeriter,inneriter;
633 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
635 int j_coord_offsetA,j_coord_offsetB;
636 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
638 real *shiftvec,*fshift,*x,*f;
639 _fjsp_v2r8 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
641 _fjsp_v2r8 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
643 _fjsp_v2r8 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
645 _fjsp_v2r8 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
646 int vdwjidx0A,vdwjidx0B;
647 _fjsp_v2r8 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
648 _fjsp_v2r8 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
649 _fjsp_v2r8 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
650 _fjsp_v2r8 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
651 _fjsp_v2r8 velec,felec,velecsum,facel,crf,krf,krf2;
654 _fjsp_v2r8 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
657 _fjsp_v2r8 one_sixth = gmx_fjsp_set1_v2r8(1.0/6.0);
658 _fjsp_v2r8 one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
659 _fjsp_v2r8 c6grid_00;
660 _fjsp_v2r8 c6grid_10;
661 _fjsp_v2r8 c6grid_20;
663 _fjsp_v2r8 ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
664 _fjsp_v2r8 one_half = gmx_fjsp_set1_v2r8(0.5);
665 _fjsp_v2r8 minus_one = gmx_fjsp_set1_v2r8(-1.0);
666 _fjsp_v2r8 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
669 _fjsp_v2r8 dummy_mask,cutoff_mask;
670 _fjsp_v2r8 one = gmx_fjsp_set1_v2r8(1.0);
671 _fjsp_v2r8 two = gmx_fjsp_set1_v2r8(2.0);
672 union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
679 jindex = nlist->jindex;
681 shiftidx = nlist->shift;
683 shiftvec = fr->shift_vec[0];
684 fshift = fr->fshift[0];
685 facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
686 charge = mdatoms->chargeA;
687 nvdwtype = fr->ntype;
689 vdwtype = mdatoms->typeA;
690 vdwgridparam = fr->ljpme_c6grid;
691 sh_lj_ewald = gmx_fjsp_set1_v2r8(fr->ic->sh_lj_ewald);
692 ewclj = gmx_fjsp_set1_v2r8(fr->ic->ewaldcoeff_lj);
693 ewclj2 = _fjsp_mul_v2r8(minus_one,_fjsp_mul_v2r8(ewclj,ewclj));
695 sh_ewald = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
696 ewtab = fr->ic->tabq_coul_F;
697 ewtabscale = gmx_fjsp_set1_v2r8(fr->ic->tabq_scale);
698 ewtabhalfspace = gmx_fjsp_set1_v2r8(0.5/fr->ic->tabq_scale);
700 /* Setup water-specific parameters */
701 inr = nlist->iinr[0];
702 iq0 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+0]));
703 iq1 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
704 iq2 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
705 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
707 /* Avoid stupid compiler warnings */
715 /* Start outer loop over neighborlists */
716 for(iidx=0; iidx<nri; iidx++)
718 /* Load shift vector for this list */
719 i_shift_offset = DIM*shiftidx[iidx];
721 /* Load limits for loop over neighbors */
722 j_index_start = jindex[iidx];
723 j_index_end = jindex[iidx+1];
725 /* Get outer coordinate index */
727 i_coord_offset = DIM*inr;
729 /* Load i particle coords and add shift vector */
730 gmx_fjsp_load_shift_and_3rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
731 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
733 fix0 = _fjsp_setzero_v2r8();
734 fiy0 = _fjsp_setzero_v2r8();
735 fiz0 = _fjsp_setzero_v2r8();
736 fix1 = _fjsp_setzero_v2r8();
737 fiy1 = _fjsp_setzero_v2r8();
738 fiz1 = _fjsp_setzero_v2r8();
739 fix2 = _fjsp_setzero_v2r8();
740 fiy2 = _fjsp_setzero_v2r8();
741 fiz2 = _fjsp_setzero_v2r8();
743 /* Start inner kernel loop */
744 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
747 /* Get j neighbor index, and coordinate index */
750 j_coord_offsetA = DIM*jnrA;
751 j_coord_offsetB = DIM*jnrB;
753 /* load j atom coordinates */
754 gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
757 /* Calculate displacement vector */
758 dx00 = _fjsp_sub_v2r8(ix0,jx0);
759 dy00 = _fjsp_sub_v2r8(iy0,jy0);
760 dz00 = _fjsp_sub_v2r8(iz0,jz0);
761 dx10 = _fjsp_sub_v2r8(ix1,jx0);
762 dy10 = _fjsp_sub_v2r8(iy1,jy0);
763 dz10 = _fjsp_sub_v2r8(iz1,jz0);
764 dx20 = _fjsp_sub_v2r8(ix2,jx0);
765 dy20 = _fjsp_sub_v2r8(iy2,jy0);
766 dz20 = _fjsp_sub_v2r8(iz2,jz0);
768 /* Calculate squared distance and things based on it */
769 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
770 rsq10 = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
771 rsq20 = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
773 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
774 rinv10 = gmx_fjsp_invsqrt_v2r8(rsq10);
775 rinv20 = gmx_fjsp_invsqrt_v2r8(rsq20);
777 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
778 rinvsq10 = _fjsp_mul_v2r8(rinv10,rinv10);
779 rinvsq20 = _fjsp_mul_v2r8(rinv20,rinv20);
781 /* Load parameters for j particles */
782 jq0 = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
783 vdwjidx0A = 2*vdwtype[jnrA+0];
784 vdwjidx0B = 2*vdwtype[jnrB+0];
786 fjx0 = _fjsp_setzero_v2r8();
787 fjy0 = _fjsp_setzero_v2r8();
788 fjz0 = _fjsp_setzero_v2r8();
790 /**************************
791 * CALCULATE INTERACTIONS *
792 **************************/
794 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
796 /* Compute parameters for interactions between i and j atoms */
797 qq00 = _fjsp_mul_v2r8(iq0,jq0);
798 gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
799 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
801 c6grid_00 = gmx_fjsp_load_2real_swizzle_v2r8(vdwgridparam+vdwioffset0+vdwjidx0A,
802 vdwgridparam+vdwioffset0+vdwjidx0B);
804 /* EWALD ELECTROSTATICS */
806 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
807 ewrt = _fjsp_mul_v2r8(r00,ewtabscale);
808 itab_tmp = _fjsp_dtox_v2r8(ewrt);
809 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
810 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
812 gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
814 felec = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
815 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq00,rinv00),_fjsp_sub_v2r8(rinvsq00,felec));
817 /* Analytical LJ-PME */
818 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
819 ewcljrsq = _fjsp_mul_v2r8(ewclj2,rsq00);
820 ewclj6 = _fjsp_mul_v2r8(ewclj2,_fjsp_mul_v2r8(ewclj2,ewclj2));
821 exponent = gmx_simd_exp_d(ewcljrsq);
822 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
823 poly = _fjsp_mul_v2r8(exponent,_fjsp_madd_v2r8(_fjsp_mul_v2r8(ewcljrsq,ewcljrsq),one_half,_fjsp_sub_v2r8(one,ewcljrsq)));
824 /* f6A = 6 * C6grid * (1 - poly) */
825 f6A = _fjsp_mul_v2r8(c6grid_00,_fjsp_sub_v2r8(one,poly));
826 /* f6B = C6grid * exponent * beta^6 */
827 f6B = _fjsp_mul_v2r8(_fjsp_mul_v2r8(c6grid_00,one_sixth),_fjsp_mul_v2r8(exponent,ewclj6));
828 /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
829 fvdw = _fjsp_mul_v2r8(_fjsp_madd_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,_fjsp_sub_v2r8(c6_00,f6A)),rinvsix,f6B),rinvsq00);
831 fscal = _fjsp_add_v2r8(felec,fvdw);
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 gmx_fjsp_decrement_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
910 /* Inner loop uses 142 flops */
917 j_coord_offsetA = DIM*jnrA;
919 /* load j atom coordinates */
920 gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
923 /* Calculate displacement vector */
924 dx00 = _fjsp_sub_v2r8(ix0,jx0);
925 dy00 = _fjsp_sub_v2r8(iy0,jy0);
926 dz00 = _fjsp_sub_v2r8(iz0,jz0);
927 dx10 = _fjsp_sub_v2r8(ix1,jx0);
928 dy10 = _fjsp_sub_v2r8(iy1,jy0);
929 dz10 = _fjsp_sub_v2r8(iz1,jz0);
930 dx20 = _fjsp_sub_v2r8(ix2,jx0);
931 dy20 = _fjsp_sub_v2r8(iy2,jy0);
932 dz20 = _fjsp_sub_v2r8(iz2,jz0);
934 /* Calculate squared distance and things based on it */
935 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
936 rsq10 = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
937 rsq20 = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
939 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
940 rinv10 = gmx_fjsp_invsqrt_v2r8(rsq10);
941 rinv20 = gmx_fjsp_invsqrt_v2r8(rsq20);
943 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
944 rinvsq10 = _fjsp_mul_v2r8(rinv10,rinv10);
945 rinvsq20 = _fjsp_mul_v2r8(rinv20,rinv20);
947 /* Load parameters for j particles */
948 jq0 = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
949 vdwjidx0A = 2*vdwtype[jnrA+0];
951 fjx0 = _fjsp_setzero_v2r8();
952 fjy0 = _fjsp_setzero_v2r8();
953 fjz0 = _fjsp_setzero_v2r8();
955 /**************************
956 * CALCULATE INTERACTIONS *
957 **************************/
959 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
961 /* Compute parameters for interactions between i and j atoms */
962 qq00 = _fjsp_mul_v2r8(iq0,jq0);
963 gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
964 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
966 c6grid_00 = gmx_fjsp_load_2real_swizzle_v2r8(vdwgridparam+vdwioffset0+vdwjidx0A,
967 vdwgridparam+vdwioffset0+vdwjidx0B);
969 /* EWALD ELECTROSTATICS */
971 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
972 ewrt = _fjsp_mul_v2r8(r00,ewtabscale);
973 itab_tmp = _fjsp_dtox_v2r8(ewrt);
974 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
975 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
977 gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
978 felec = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
979 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq00,rinv00),_fjsp_sub_v2r8(rinvsq00,felec));
981 /* Analytical LJ-PME */
982 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
983 ewcljrsq = _fjsp_mul_v2r8(ewclj2,rsq00);
984 ewclj6 = _fjsp_mul_v2r8(ewclj2,_fjsp_mul_v2r8(ewclj2,ewclj2));
985 exponent = gmx_simd_exp_d(ewcljrsq);
986 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
987 poly = _fjsp_mul_v2r8(exponent,_fjsp_madd_v2r8(_fjsp_mul_v2r8(ewcljrsq,ewcljrsq),one_half,_fjsp_sub_v2r8(one,ewcljrsq)));
988 /* f6A = 6 * C6grid * (1 - poly) */
989 f6A = _fjsp_mul_v2r8(c6grid_00,_fjsp_sub_v2r8(one,poly));
990 /* f6B = C6grid * exponent * beta^6 */
991 f6B = _fjsp_mul_v2r8(_fjsp_mul_v2r8(c6grid_00,one_sixth),_fjsp_mul_v2r8(exponent,ewclj6));
992 /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
993 fvdw = _fjsp_mul_v2r8(_fjsp_madd_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,_fjsp_sub_v2r8(c6_00,f6A)),rinvsix,f6B),rinvsq00);
995 fscal = _fjsp_add_v2r8(felec,fvdw);
997 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
999 /* Update vectorial force */
1000 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
1001 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
1002 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
1004 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
1005 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
1006 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
1008 /**************************
1009 * CALCULATE INTERACTIONS *
1010 **************************/
1012 r10 = _fjsp_mul_v2r8(rsq10,rinv10);
1014 /* Compute parameters for interactions between i and j atoms */
1015 qq10 = _fjsp_mul_v2r8(iq1,jq0);
1017 /* EWALD ELECTROSTATICS */
1019 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1020 ewrt = _fjsp_mul_v2r8(r10,ewtabscale);
1021 itab_tmp = _fjsp_dtox_v2r8(ewrt);
1022 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1023 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1025 gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
1026 felec = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1027 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,rinv10),_fjsp_sub_v2r8(rinvsq10,felec));
1031 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1033 /* Update vectorial force */
1034 fix1 = _fjsp_madd_v2r8(dx10,fscal,fix1);
1035 fiy1 = _fjsp_madd_v2r8(dy10,fscal,fiy1);
1036 fiz1 = _fjsp_madd_v2r8(dz10,fscal,fiz1);
1038 fjx0 = _fjsp_madd_v2r8(dx10,fscal,fjx0);
1039 fjy0 = _fjsp_madd_v2r8(dy10,fscal,fjy0);
1040 fjz0 = _fjsp_madd_v2r8(dz10,fscal,fjz0);
1042 /**************************
1043 * CALCULATE INTERACTIONS *
1044 **************************/
1046 r20 = _fjsp_mul_v2r8(rsq20,rinv20);
1048 /* Compute parameters for interactions between i and j atoms */
1049 qq20 = _fjsp_mul_v2r8(iq2,jq0);
1051 /* EWALD ELECTROSTATICS */
1053 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1054 ewrt = _fjsp_mul_v2r8(r20,ewtabscale);
1055 itab_tmp = _fjsp_dtox_v2r8(ewrt);
1056 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1057 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1059 gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
1060 felec = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1061 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,rinv20),_fjsp_sub_v2r8(rinvsq20,felec));
1065 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1067 /* Update vectorial force */
1068 fix2 = _fjsp_madd_v2r8(dx20,fscal,fix2);
1069 fiy2 = _fjsp_madd_v2r8(dy20,fscal,fiy2);
1070 fiz2 = _fjsp_madd_v2r8(dz20,fscal,fiz2);
1072 fjx0 = _fjsp_madd_v2r8(dx20,fscal,fjx0);
1073 fjy0 = _fjsp_madd_v2r8(dy20,fscal,fjy0);
1074 fjz0 = _fjsp_madd_v2r8(dz20,fscal,fjz0);
1076 gmx_fjsp_decrement_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1078 /* Inner loop uses 142 flops */
1081 /* End of innermost loop */
1083 gmx_fjsp_update_iforce_3atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1084 f+i_coord_offset,fshift+i_shift_offset);
1086 /* Increment number of inner iterations */
1087 inneriter += j_index_end - j_index_start;
1089 /* Outer loop uses 18 flops */
1092 /* Increment number of outer iterations */
1095 /* Update outer/inner flops */
1097 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*142);