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36 * Note: this file was generated by the GROMACS sparc64_hpc_ace_double kernel generator.
42 #include "../nb_kernel.h"
43 #include "types/simple.h"
44 #include "gromacs/math/vec.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 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->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->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(one,poly),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_1pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
436 c6grid_00 = gmx_fjsp_load_1real_swizzle_v2r8(vdwgridparam+vdwioffset0+vdwjidx0A);
438 /* EWALD ELECTROSTATICS */
440 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
441 ewrt = _fjsp_mul_v2r8(r00,ewtabscale);
442 itab_tmp = _fjsp_dtox_v2r8(ewrt);
443 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
444 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
446 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
447 ewtabD = _fjsp_setzero_v2r8();
448 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
449 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
450 ewtabFn = _fjsp_setzero_v2r8();
451 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
452 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
453 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
454 velec = _fjsp_mul_v2r8(qq00,_fjsp_sub_v2r8(rinv00,velec));
455 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq00,rinv00),_fjsp_sub_v2r8(rinvsq00,felec));
457 /* Analytical LJ-PME */
458 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
459 ewcljrsq = _fjsp_mul_v2r8(ewclj2,rsq00);
460 ewclj6 = _fjsp_mul_v2r8(ewclj2,_fjsp_mul_v2r8(ewclj2,ewclj2));
461 exponent = gmx_simd_exp_d(-ewcljrsq);
462 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
463 poly = _fjsp_mul_v2r8(exponent,_fjsp_madd_v2r8(_fjsp_mul_v2r8(ewcljrsq,ewcljrsq),one_half,_fjsp_sub_v2r8(one,ewcljrsq)));
464 /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
465 vvdw6 = _fjsp_mul_v2r8(_fjsp_madd_v2r8(-c6grid_00,_fjsp_sub_v2r8(one,poly),c6_00),rinvsix);
466 vvdw12 = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
467 vvdw = _fjsp_msub_v2r8(vvdw12,one_twelfth,_fjsp_mul_v2r8(vvdw6,one_sixth));
468 /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
469 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);
471 /* Update potential sum for this i atom from the interaction with this j atom. */
472 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
473 velecsum = _fjsp_add_v2r8(velecsum,velec);
474 vvdw = _fjsp_unpacklo_v2r8(vvdw,_fjsp_setzero_v2r8());
475 vvdwsum = _fjsp_add_v2r8(vvdwsum,vvdw);
477 fscal = _fjsp_add_v2r8(felec,fvdw);
479 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
481 /* Update vectorial force */
482 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
483 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
484 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
486 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
487 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
488 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
490 /**************************
491 * CALCULATE INTERACTIONS *
492 **************************/
494 r10 = _fjsp_mul_v2r8(rsq10,rinv10);
496 /* Compute parameters for interactions between i and j atoms */
497 qq10 = _fjsp_mul_v2r8(iq1,jq0);
499 /* EWALD ELECTROSTATICS */
501 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
502 ewrt = _fjsp_mul_v2r8(r10,ewtabscale);
503 itab_tmp = _fjsp_dtox_v2r8(ewrt);
504 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
505 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
507 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
508 ewtabD = _fjsp_setzero_v2r8();
509 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
510 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
511 ewtabFn = _fjsp_setzero_v2r8();
512 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
513 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
514 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
515 velec = _fjsp_mul_v2r8(qq10,_fjsp_sub_v2r8(rinv10,velec));
516 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,rinv10),_fjsp_sub_v2r8(rinvsq10,felec));
518 /* Update potential sum for this i atom from the interaction with this j atom. */
519 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
520 velecsum = _fjsp_add_v2r8(velecsum,velec);
524 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
526 /* Update vectorial force */
527 fix1 = _fjsp_madd_v2r8(dx10,fscal,fix1);
528 fiy1 = _fjsp_madd_v2r8(dy10,fscal,fiy1);
529 fiz1 = _fjsp_madd_v2r8(dz10,fscal,fiz1);
531 fjx0 = _fjsp_madd_v2r8(dx10,fscal,fjx0);
532 fjy0 = _fjsp_madd_v2r8(dy10,fscal,fjy0);
533 fjz0 = _fjsp_madd_v2r8(dz10,fscal,fjz0);
535 /**************************
536 * CALCULATE INTERACTIONS *
537 **************************/
539 r20 = _fjsp_mul_v2r8(rsq20,rinv20);
541 /* Compute parameters for interactions between i and j atoms */
542 qq20 = _fjsp_mul_v2r8(iq2,jq0);
544 /* EWALD ELECTROSTATICS */
546 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
547 ewrt = _fjsp_mul_v2r8(r20,ewtabscale);
548 itab_tmp = _fjsp_dtox_v2r8(ewrt);
549 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
550 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
552 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
553 ewtabD = _fjsp_setzero_v2r8();
554 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
555 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
556 ewtabFn = _fjsp_setzero_v2r8();
557 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
558 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
559 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
560 velec = _fjsp_mul_v2r8(qq20,_fjsp_sub_v2r8(rinv20,velec));
561 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,rinv20),_fjsp_sub_v2r8(rinvsq20,felec));
563 /* Update potential sum for this i atom from the interaction with this j atom. */
564 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
565 velecsum = _fjsp_add_v2r8(velecsum,velec);
569 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
571 /* Update vectorial force */
572 fix2 = _fjsp_madd_v2r8(dx20,fscal,fix2);
573 fiy2 = _fjsp_madd_v2r8(dy20,fscal,fiy2);
574 fiz2 = _fjsp_madd_v2r8(dz20,fscal,fiz2);
576 fjx0 = _fjsp_madd_v2r8(dx20,fscal,fjx0);
577 fjy0 = _fjsp_madd_v2r8(dy20,fscal,fjy0);
578 fjz0 = _fjsp_madd_v2r8(dz20,fscal,fjz0);
580 gmx_fjsp_decrement_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0);
582 /* Inner loop uses 159 flops */
585 /* End of innermost loop */
587 gmx_fjsp_update_iforce_3atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
588 f+i_coord_offset,fshift+i_shift_offset);
591 /* Update potential energies */
592 gmx_fjsp_update_1pot_v2r8(velecsum,kernel_data->energygrp_elec+ggid);
593 gmx_fjsp_update_1pot_v2r8(vvdwsum,kernel_data->energygrp_vdw+ggid);
595 /* Increment number of inner iterations */
596 inneriter += j_index_end - j_index_start;
598 /* Outer loop uses 20 flops */
601 /* Increment number of outer iterations */
604 /* Update outer/inner flops */
606 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*159);
609 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJEw_GeomW3P1_F_sparc64_hpc_ace_double
610 * Electrostatics interaction: Ewald
611 * VdW interaction: LJEwald
612 * Geometry: Water3-Particle
613 * Calculate force/pot: Force
616 nb_kernel_ElecEw_VdwLJEw_GeomW3P1_F_sparc64_hpc_ace_double
617 (t_nblist * gmx_restrict nlist,
618 rvec * gmx_restrict xx,
619 rvec * gmx_restrict ff,
620 t_forcerec * gmx_restrict fr,
621 t_mdatoms * gmx_restrict mdatoms,
622 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
623 t_nrnb * gmx_restrict nrnb)
625 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
626 * just 0 for non-waters.
627 * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
628 * jnr indices corresponding to data put in the four positions in the SIMD register.
630 int i_shift_offset,i_coord_offset,outeriter,inneriter;
631 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
633 int j_coord_offsetA,j_coord_offsetB;
634 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
636 real *shiftvec,*fshift,*x,*f;
637 _fjsp_v2r8 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
639 _fjsp_v2r8 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
641 _fjsp_v2r8 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
643 _fjsp_v2r8 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
644 int vdwjidx0A,vdwjidx0B;
645 _fjsp_v2r8 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
646 _fjsp_v2r8 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
647 _fjsp_v2r8 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
648 _fjsp_v2r8 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
649 _fjsp_v2r8 velec,felec,velecsum,facel,crf,krf,krf2;
652 _fjsp_v2r8 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
655 _fjsp_v2r8 one_sixth = gmx_fjsp_set1_v2r8(1.0/6.0);
656 _fjsp_v2r8 one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
657 _fjsp_v2r8 c6grid_00;
658 _fjsp_v2r8 c6grid_10;
659 _fjsp_v2r8 c6grid_20;
661 _fjsp_v2r8 ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
662 _fjsp_v2r8 one_half = gmx_fjsp_set1_v2r8(0.5);
663 _fjsp_v2r8 minus_one = gmx_fjsp_set1_v2r8(-1.0);
664 _fjsp_v2r8 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
667 _fjsp_v2r8 dummy_mask,cutoff_mask;
668 _fjsp_v2r8 one = gmx_fjsp_set1_v2r8(1.0);
669 _fjsp_v2r8 two = gmx_fjsp_set1_v2r8(2.0);
670 union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
677 jindex = nlist->jindex;
679 shiftidx = nlist->shift;
681 shiftvec = fr->shift_vec[0];
682 fshift = fr->fshift[0];
683 facel = gmx_fjsp_set1_v2r8(fr->epsfac);
684 charge = mdatoms->chargeA;
685 nvdwtype = fr->ntype;
687 vdwtype = mdatoms->typeA;
688 vdwgridparam = fr->ljpme_c6grid;
689 sh_lj_ewald = gmx_fjsp_set1_v2r8(fr->ic->sh_lj_ewald);
690 ewclj = gmx_fjsp_set1_v2r8(fr->ewaldcoeff_lj);
691 ewclj2 = _fjsp_mul_v2r8(minus_one,_fjsp_mul_v2r8(ewclj,ewclj));
693 sh_ewald = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
694 ewtab = fr->ic->tabq_coul_F;
695 ewtabscale = gmx_fjsp_set1_v2r8(fr->ic->tabq_scale);
696 ewtabhalfspace = gmx_fjsp_set1_v2r8(0.5/fr->ic->tabq_scale);
698 /* Setup water-specific parameters */
699 inr = nlist->iinr[0];
700 iq0 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+0]));
701 iq1 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
702 iq2 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
703 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
705 /* Avoid stupid compiler warnings */
713 /* Start outer loop over neighborlists */
714 for(iidx=0; iidx<nri; iidx++)
716 /* Load shift vector for this list */
717 i_shift_offset = DIM*shiftidx[iidx];
719 /* Load limits for loop over neighbors */
720 j_index_start = jindex[iidx];
721 j_index_end = jindex[iidx+1];
723 /* Get outer coordinate index */
725 i_coord_offset = DIM*inr;
727 /* Load i particle coords and add shift vector */
728 gmx_fjsp_load_shift_and_3rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
729 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
731 fix0 = _fjsp_setzero_v2r8();
732 fiy0 = _fjsp_setzero_v2r8();
733 fiz0 = _fjsp_setzero_v2r8();
734 fix1 = _fjsp_setzero_v2r8();
735 fiy1 = _fjsp_setzero_v2r8();
736 fiz1 = _fjsp_setzero_v2r8();
737 fix2 = _fjsp_setzero_v2r8();
738 fiy2 = _fjsp_setzero_v2r8();
739 fiz2 = _fjsp_setzero_v2r8();
741 /* Start inner kernel loop */
742 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
745 /* Get j neighbor index, and coordinate index */
748 j_coord_offsetA = DIM*jnrA;
749 j_coord_offsetB = DIM*jnrB;
751 /* load j atom coordinates */
752 gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
755 /* Calculate displacement vector */
756 dx00 = _fjsp_sub_v2r8(ix0,jx0);
757 dy00 = _fjsp_sub_v2r8(iy0,jy0);
758 dz00 = _fjsp_sub_v2r8(iz0,jz0);
759 dx10 = _fjsp_sub_v2r8(ix1,jx0);
760 dy10 = _fjsp_sub_v2r8(iy1,jy0);
761 dz10 = _fjsp_sub_v2r8(iz1,jz0);
762 dx20 = _fjsp_sub_v2r8(ix2,jx0);
763 dy20 = _fjsp_sub_v2r8(iy2,jy0);
764 dz20 = _fjsp_sub_v2r8(iz2,jz0);
766 /* Calculate squared distance and things based on it */
767 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
768 rsq10 = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
769 rsq20 = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
771 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
772 rinv10 = gmx_fjsp_invsqrt_v2r8(rsq10);
773 rinv20 = gmx_fjsp_invsqrt_v2r8(rsq20);
775 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
776 rinvsq10 = _fjsp_mul_v2r8(rinv10,rinv10);
777 rinvsq20 = _fjsp_mul_v2r8(rinv20,rinv20);
779 /* Load parameters for j particles */
780 jq0 = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
781 vdwjidx0A = 2*vdwtype[jnrA+0];
782 vdwjidx0B = 2*vdwtype[jnrB+0];
784 fjx0 = _fjsp_setzero_v2r8();
785 fjy0 = _fjsp_setzero_v2r8();
786 fjz0 = _fjsp_setzero_v2r8();
788 /**************************
789 * CALCULATE INTERACTIONS *
790 **************************/
792 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
794 /* Compute parameters for interactions between i and j atoms */
795 qq00 = _fjsp_mul_v2r8(iq0,jq0);
796 gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
797 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
799 c6grid_00 = gmx_fjsp_load_2real_swizzle_v2r8(vdwgridparam+vdwioffset0+vdwjidx0A,
800 vdwgridparam+vdwioffset0+vdwjidx0B);
802 /* EWALD ELECTROSTATICS */
804 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
805 ewrt = _fjsp_mul_v2r8(r00,ewtabscale);
806 itab_tmp = _fjsp_dtox_v2r8(ewrt);
807 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
808 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
810 gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
812 felec = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
813 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq00,rinv00),_fjsp_sub_v2r8(rinvsq00,felec));
815 /* Analytical LJ-PME */
816 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
817 ewcljrsq = _fjsp_mul_v2r8(ewclj2,rsq00);
818 ewclj6 = _fjsp_mul_v2r8(ewclj2,_fjsp_mul_v2r8(ewclj2,ewclj2));
819 exponent = gmx_simd_exp_d(-ewcljrsq);
820 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
821 poly = _fjsp_mul_v2r8(exponent,_fjsp_madd_v2r8(_fjsp_mul_v2r8(ewcljrsq,ewcljrsq),one_half,_fjsp_sub_v2r8(one,ewcljrsq)));
822 /* f6A = 6 * C6grid * (1 - poly) */
823 f6A = _fjsp_mul_v2r8(c6grid_00,_fjsp_msub_v2r8(one,poly));
824 /* f6B = C6grid * exponent * beta^6 */
825 f6B = _fjsp_mul_v2r8(_fjsp_mul_v2r8(c6grid_00,one_sixth),_fjsp_mul_v2r8(exponent,ewclj6));
826 /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
827 fvdw = _fjsp_mul_v2r8(_fjsp_madd_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,_fjsp_sub_v2r8(c6_00,f6A)),rinvsix,f6B),rinvsq00);
829 fscal = _fjsp_add_v2r8(felec,fvdw);
831 /* Update vectorial force */
832 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
833 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
834 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
836 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
837 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
838 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
840 /**************************
841 * CALCULATE INTERACTIONS *
842 **************************/
844 r10 = _fjsp_mul_v2r8(rsq10,rinv10);
846 /* Compute parameters for interactions between i and j atoms */
847 qq10 = _fjsp_mul_v2r8(iq1,jq0);
849 /* EWALD ELECTROSTATICS */
851 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
852 ewrt = _fjsp_mul_v2r8(r10,ewtabscale);
853 itab_tmp = _fjsp_dtox_v2r8(ewrt);
854 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
855 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
857 gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
859 felec = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
860 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,rinv10),_fjsp_sub_v2r8(rinvsq10,felec));
864 /* Update vectorial force */
865 fix1 = _fjsp_madd_v2r8(dx10,fscal,fix1);
866 fiy1 = _fjsp_madd_v2r8(dy10,fscal,fiy1);
867 fiz1 = _fjsp_madd_v2r8(dz10,fscal,fiz1);
869 fjx0 = _fjsp_madd_v2r8(dx10,fscal,fjx0);
870 fjy0 = _fjsp_madd_v2r8(dy10,fscal,fjy0);
871 fjz0 = _fjsp_madd_v2r8(dz10,fscal,fjz0);
873 /**************************
874 * CALCULATE INTERACTIONS *
875 **************************/
877 r20 = _fjsp_mul_v2r8(rsq20,rinv20);
879 /* Compute parameters for interactions between i and j atoms */
880 qq20 = _fjsp_mul_v2r8(iq2,jq0);
882 /* EWALD ELECTROSTATICS */
884 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
885 ewrt = _fjsp_mul_v2r8(r20,ewtabscale);
886 itab_tmp = _fjsp_dtox_v2r8(ewrt);
887 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
888 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
890 gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
892 felec = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
893 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,rinv20),_fjsp_sub_v2r8(rinvsq20,felec));
897 /* Update vectorial force */
898 fix2 = _fjsp_madd_v2r8(dx20,fscal,fix2);
899 fiy2 = _fjsp_madd_v2r8(dy20,fscal,fiy2);
900 fiz2 = _fjsp_madd_v2r8(dz20,fscal,fiz2);
902 fjx0 = _fjsp_madd_v2r8(dx20,fscal,fjx0);
903 fjy0 = _fjsp_madd_v2r8(dy20,fscal,fjy0);
904 fjz0 = _fjsp_madd_v2r8(dz20,fscal,fjz0);
906 gmx_fjsp_decrement_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
908 /* Inner loop uses 142 flops */
915 j_coord_offsetA = DIM*jnrA;
917 /* load j atom coordinates */
918 gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
921 /* Calculate displacement vector */
922 dx00 = _fjsp_sub_v2r8(ix0,jx0);
923 dy00 = _fjsp_sub_v2r8(iy0,jy0);
924 dz00 = _fjsp_sub_v2r8(iz0,jz0);
925 dx10 = _fjsp_sub_v2r8(ix1,jx0);
926 dy10 = _fjsp_sub_v2r8(iy1,jy0);
927 dz10 = _fjsp_sub_v2r8(iz1,jz0);
928 dx20 = _fjsp_sub_v2r8(ix2,jx0);
929 dy20 = _fjsp_sub_v2r8(iy2,jy0);
930 dz20 = _fjsp_sub_v2r8(iz2,jz0);
932 /* Calculate squared distance and things based on it */
933 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
934 rsq10 = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
935 rsq20 = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
937 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
938 rinv10 = gmx_fjsp_invsqrt_v2r8(rsq10);
939 rinv20 = gmx_fjsp_invsqrt_v2r8(rsq20);
941 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
942 rinvsq10 = _fjsp_mul_v2r8(rinv10,rinv10);
943 rinvsq20 = _fjsp_mul_v2r8(rinv20,rinv20);
945 /* Load parameters for j particles */
946 jq0 = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
947 vdwjidx0A = 2*vdwtype[jnrA+0];
949 fjx0 = _fjsp_setzero_v2r8();
950 fjy0 = _fjsp_setzero_v2r8();
951 fjz0 = _fjsp_setzero_v2r8();
953 /**************************
954 * CALCULATE INTERACTIONS *
955 **************************/
957 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
959 /* Compute parameters for interactions between i and j atoms */
960 qq00 = _fjsp_mul_v2r8(iq0,jq0);
961 gmx_fjsp_load_1pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
963 c6grid_00 = gmx_fjsp_load_1real_swizzle_v2r8(vdwgridparam+vdwioffset0+vdwjidx0A);
965 /* EWALD ELECTROSTATICS */
967 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
968 ewrt = _fjsp_mul_v2r8(r00,ewtabscale);
969 itab_tmp = _fjsp_dtox_v2r8(ewrt);
970 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
971 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
973 gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
974 felec = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
975 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq00,rinv00),_fjsp_sub_v2r8(rinvsq00,felec));
977 /* Analytical LJ-PME */
978 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
979 ewcljrsq = _fjsp_mul_v2r8(ewclj2,rsq00);
980 ewclj6 = _fjsp_mul_v2r8(ewclj2,_fjsp_mul_v2r8(ewclj2,ewclj2));
981 exponent = gmx_simd_exp_d(-ewcljrsq);
982 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
983 poly = _fjsp_mul_v2r8(exponent,_fjsp_madd_v2r8(_fjsp_mul_v2r8(ewcljrsq,ewcljrsq),one_half,_fjsp_sub_v2r8(one,ewcljrsq)));
984 /* f6A = 6 * C6grid * (1 - poly) */
985 f6A = _fjsp_mul_v2r8(c6grid_00,_fjsp_msub_v2r8(one,poly));
986 /* f6B = C6grid * exponent * beta^6 */
987 f6B = _fjsp_mul_v2r8(_fjsp_mul_v2r8(c6grid_00,one_sixth),_fjsp_mul_v2r8(exponent,ewclj6));
988 /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
989 fvdw = _fjsp_mul_v2r8(_fjsp_madd_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,_fjsp_sub_v2r8(c6_00,f6A)),rinvsix,f6B),rinvsq00);
991 fscal = _fjsp_add_v2r8(felec,fvdw);
993 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
995 /* Update vectorial force */
996 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
997 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
998 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
1000 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
1001 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
1002 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
1004 /**************************
1005 * CALCULATE INTERACTIONS *
1006 **************************/
1008 r10 = _fjsp_mul_v2r8(rsq10,rinv10);
1010 /* Compute parameters for interactions between i and j atoms */
1011 qq10 = _fjsp_mul_v2r8(iq1,jq0);
1013 /* EWALD ELECTROSTATICS */
1015 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1016 ewrt = _fjsp_mul_v2r8(r10,ewtabscale);
1017 itab_tmp = _fjsp_dtox_v2r8(ewrt);
1018 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1019 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1021 gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
1022 felec = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1023 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,rinv10),_fjsp_sub_v2r8(rinvsq10,felec));
1027 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1029 /* Update vectorial force */
1030 fix1 = _fjsp_madd_v2r8(dx10,fscal,fix1);
1031 fiy1 = _fjsp_madd_v2r8(dy10,fscal,fiy1);
1032 fiz1 = _fjsp_madd_v2r8(dz10,fscal,fiz1);
1034 fjx0 = _fjsp_madd_v2r8(dx10,fscal,fjx0);
1035 fjy0 = _fjsp_madd_v2r8(dy10,fscal,fjy0);
1036 fjz0 = _fjsp_madd_v2r8(dz10,fscal,fjz0);
1038 /**************************
1039 * CALCULATE INTERACTIONS *
1040 **************************/
1042 r20 = _fjsp_mul_v2r8(rsq20,rinv20);
1044 /* Compute parameters for interactions between i and j atoms */
1045 qq20 = _fjsp_mul_v2r8(iq2,jq0);
1047 /* EWALD ELECTROSTATICS */
1049 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1050 ewrt = _fjsp_mul_v2r8(r20,ewtabscale);
1051 itab_tmp = _fjsp_dtox_v2r8(ewrt);
1052 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1053 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1055 gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
1056 felec = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1057 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,rinv20),_fjsp_sub_v2r8(rinvsq20,felec));
1061 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1063 /* Update vectorial force */
1064 fix2 = _fjsp_madd_v2r8(dx20,fscal,fix2);
1065 fiy2 = _fjsp_madd_v2r8(dy20,fscal,fiy2);
1066 fiz2 = _fjsp_madd_v2r8(dz20,fscal,fiz2);
1068 fjx0 = _fjsp_madd_v2r8(dx20,fscal,fjx0);
1069 fjy0 = _fjsp_madd_v2r8(dy20,fscal,fjy0);
1070 fjz0 = _fjsp_madd_v2r8(dz20,fscal,fjz0);
1072 gmx_fjsp_decrement_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1074 /* Inner loop uses 142 flops */
1077 /* End of innermost loop */
1079 gmx_fjsp_update_iforce_3atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1080 f+i_coord_offset,fshift+i_shift_offset);
1082 /* Increment number of inner iterations */
1083 inneriter += j_index_end - j_index_start;
1085 /* Outer loop uses 18 flops */
1088 /* Increment number of outer iterations */
1091 /* Update outer/inner flops */
1093 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*142);