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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_GeomP1P1_VF_sparc64_hpc_ace_double
53 * Electrostatics interaction: Ewald
54 * VdW interaction: LJEwald
55 * Geometry: Particle-Particle
56 * Calculate force/pot: PotentialAndForce
59 nb_kernel_ElecEw_VdwLJEw_GeomP1P1_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;
83 int vdwjidx0A,vdwjidx0B;
84 _fjsp_v2r8 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
85 _fjsp_v2r8 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
86 _fjsp_v2r8 velec,felec,velecsum,facel,crf,krf,krf2;
89 _fjsp_v2r8 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
92 _fjsp_v2r8 one_sixth = gmx_fjsp_set1_v2r8(1.0/6.0);
93 _fjsp_v2r8 one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
96 _fjsp_v2r8 ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
97 _fjsp_v2r8 one_half = gmx_fjsp_set1_v2r8(0.5);
98 _fjsp_v2r8 minus_one = gmx_fjsp_set1_v2r8(-1.0);
99 _fjsp_v2r8 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
102 _fjsp_v2r8 dummy_mask,cutoff_mask;
103 _fjsp_v2r8 one = gmx_fjsp_set1_v2r8(1.0);
104 _fjsp_v2r8 two = gmx_fjsp_set1_v2r8(2.0);
105 union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
112 jindex = nlist->jindex;
114 shiftidx = nlist->shift;
116 shiftvec = fr->shift_vec[0];
117 fshift = fr->fshift[0];
118 facel = gmx_fjsp_set1_v2r8(fr->epsfac);
119 charge = mdatoms->chargeA;
120 nvdwtype = fr->ntype;
122 vdwtype = mdatoms->typeA;
123 vdwgridparam = fr->ljpme_c6grid;
124 sh_lj_ewald = gmx_fjsp_set1_v2r8(fr->ic->sh_lj_ewald);
125 ewclj = gmx_fjsp_set1_v2r8(fr->ewaldcoeff_lj);
126 ewclj2 = _fjsp_mul_v2r8(minus_one,_fjsp_mul_v2r8(ewclj,ewclj));
128 sh_ewald = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
129 ewtab = fr->ic->tabq_coul_FDV0;
130 ewtabscale = gmx_fjsp_set1_v2r8(fr->ic->tabq_scale);
131 ewtabhalfspace = gmx_fjsp_set1_v2r8(0.5/fr->ic->tabq_scale);
133 /* Avoid stupid compiler warnings */
141 /* Start outer loop over neighborlists */
142 for(iidx=0; iidx<nri; iidx++)
144 /* Load shift vector for this list */
145 i_shift_offset = DIM*shiftidx[iidx];
147 /* Load limits for loop over neighbors */
148 j_index_start = jindex[iidx];
149 j_index_end = jindex[iidx+1];
151 /* Get outer coordinate index */
153 i_coord_offset = DIM*inr;
155 /* Load i particle coords and add shift vector */
156 gmx_fjsp_load_shift_and_1rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
158 fix0 = _fjsp_setzero_v2r8();
159 fiy0 = _fjsp_setzero_v2r8();
160 fiz0 = _fjsp_setzero_v2r8();
162 /* Load parameters for i particles */
163 iq0 = _fjsp_mul_v2r8(facel,gmx_fjsp_load1_v2r8(charge+inr+0));
164 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
166 /* Reset potential sums */
167 velecsum = _fjsp_setzero_v2r8();
168 vvdwsum = _fjsp_setzero_v2r8();
170 /* Start inner kernel loop */
171 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
174 /* Get j neighbor index, and coordinate index */
177 j_coord_offsetA = DIM*jnrA;
178 j_coord_offsetB = DIM*jnrB;
180 /* load j atom coordinates */
181 gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
184 /* Calculate displacement vector */
185 dx00 = _fjsp_sub_v2r8(ix0,jx0);
186 dy00 = _fjsp_sub_v2r8(iy0,jy0);
187 dz00 = _fjsp_sub_v2r8(iz0,jz0);
189 /* Calculate squared distance and things based on it */
190 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
192 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
194 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
196 /* Load parameters for j particles */
197 jq0 = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
198 vdwjidx0A = 2*vdwtype[jnrA+0];
199 vdwjidx0B = 2*vdwtype[jnrB+0];
201 /**************************
202 * CALCULATE INTERACTIONS *
203 **************************/
205 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
207 /* Compute parameters for interactions between i and j atoms */
208 qq00 = _fjsp_mul_v2r8(iq0,jq0);
209 gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
210 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
212 c6grid_00 = gmx_fjsp_load_2real_swizzle_v2r8(vdwgridparam+vdwioffset0+vdwjidx0A,
213 vdwgridparam+vdwioffset0+vdwjidx0B);
215 /* EWALD ELECTROSTATICS */
217 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
218 ewrt = _fjsp_mul_v2r8(r00,ewtabscale);
219 itab_tmp = _fjsp_dtox_v2r8(ewrt);
220 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
221 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
223 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
224 ewtabD = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
225 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
226 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
227 ewtabFn = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
228 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
229 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
230 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
231 velec = _fjsp_mul_v2r8(qq00,_fjsp_sub_v2r8(rinv00,velec));
232 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq00,rinv00),_fjsp_sub_v2r8(rinvsq00,felec));
234 /* Analytical LJ-PME */
235 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
236 ewcljrsq = _fjsp_mul_v2r8(ewclj2,rsq00);
237 ewclj6 = _fjsp_mul_v2r8(ewclj2,_fjsp_mul_v2r8(ewclj2,ewclj2));
238 exponent = gmx_simd_exp_d(ewcljrsq);
239 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
240 poly = _fjsp_mul_v2r8(exponent,_fjsp_madd_v2r8(_fjsp_mul_v2r8(ewcljrsq,ewcljrsq),one_half,_fjsp_sub_v2r8(one,ewcljrsq)));
241 /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
242 vvdw6 = _fjsp_mul_v2r8(_fjsp_madd_v2r8(c6grid_00,_fjsp_sub_v2r8(poly,one),c6_00),rinvsix);
243 vvdw12 = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
244 vvdw = _fjsp_msub_v2r8(vvdw12,one_twelfth,_fjsp_mul_v2r8(vvdw6,one_sixth));
245 /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
246 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);
248 /* Update potential sum for this i atom from the interaction with this j atom. */
249 velecsum = _fjsp_add_v2r8(velecsum,velec);
250 vvdwsum = _fjsp_add_v2r8(vvdwsum,vvdw);
252 fscal = _fjsp_add_v2r8(felec,fvdw);
254 /* Update vectorial force */
255 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
256 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
257 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
259 gmx_fjsp_decrement_fma_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fscal,dx00,dy00,dz00);
261 /* Inner loop uses 68 flops */
268 j_coord_offsetA = DIM*jnrA;
270 /* load j atom coordinates */
271 gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
274 /* Calculate displacement vector */
275 dx00 = _fjsp_sub_v2r8(ix0,jx0);
276 dy00 = _fjsp_sub_v2r8(iy0,jy0);
277 dz00 = _fjsp_sub_v2r8(iz0,jz0);
279 /* Calculate squared distance and things based on it */
280 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
282 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
284 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
286 /* Load parameters for j particles */
287 jq0 = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
288 vdwjidx0A = 2*vdwtype[jnrA+0];
290 /**************************
291 * CALCULATE INTERACTIONS *
292 **************************/
294 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
296 /* Compute parameters for interactions between i and j atoms */
297 qq00 = _fjsp_mul_v2r8(iq0,jq0);
298 gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
299 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
301 c6grid_00 = gmx_fjsp_load_2real_swizzle_v2r8(vdwgridparam+vdwioffset0+vdwjidx0A,
302 vdwgridparam+vdwioffset0+vdwjidx0B);
304 /* EWALD ELECTROSTATICS */
306 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
307 ewrt = _fjsp_mul_v2r8(r00,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_setzero_v2r8();
314 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
315 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
316 ewtabFn = _fjsp_setzero_v2r8();
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(qq00,_fjsp_sub_v2r8(rinv00,velec));
321 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq00,rinv00),_fjsp_sub_v2r8(rinvsq00,felec));
323 /* Analytical LJ-PME */
324 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
325 ewcljrsq = _fjsp_mul_v2r8(ewclj2,rsq00);
326 ewclj6 = _fjsp_mul_v2r8(ewclj2,_fjsp_mul_v2r8(ewclj2,ewclj2));
327 exponent = gmx_simd_exp_d(ewcljrsq);
328 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
329 poly = _fjsp_mul_v2r8(exponent,_fjsp_madd_v2r8(_fjsp_mul_v2r8(ewcljrsq,ewcljrsq),one_half,_fjsp_sub_v2r8(one,ewcljrsq)));
330 /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
331 vvdw6 = _fjsp_mul_v2r8(_fjsp_madd_v2r8(c6grid_00,_fjsp_sub_v2r8(poly,one),c6_00),rinvsix);
332 vvdw12 = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
333 vvdw = _fjsp_msub_v2r8(vvdw12,one_twelfth,_fjsp_mul_v2r8(vvdw6,one_sixth));
334 /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
335 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);
337 /* Update potential sum for this i atom from the interaction with this j atom. */
338 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
339 velecsum = _fjsp_add_v2r8(velecsum,velec);
340 vvdw = _fjsp_unpacklo_v2r8(vvdw,_fjsp_setzero_v2r8());
341 vvdwsum = _fjsp_add_v2r8(vvdwsum,vvdw);
343 fscal = _fjsp_add_v2r8(felec,fvdw);
345 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
347 /* Update vectorial force */
348 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
349 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
350 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
352 gmx_fjsp_decrement_fma_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fscal,dx00,dy00,dz00);
354 /* Inner loop uses 68 flops */
357 /* End of innermost loop */
359 gmx_fjsp_update_iforce_1atom_swizzle_v2r8(fix0,fiy0,fiz0,
360 f+i_coord_offset,fshift+i_shift_offset);
363 /* Update potential energies */
364 gmx_fjsp_update_1pot_v2r8(velecsum,kernel_data->energygrp_elec+ggid);
365 gmx_fjsp_update_1pot_v2r8(vvdwsum,kernel_data->energygrp_vdw+ggid);
367 /* Increment number of inner iterations */
368 inneriter += j_index_end - j_index_start;
370 /* Outer loop uses 9 flops */
373 /* Increment number of outer iterations */
376 /* Update outer/inner flops */
378 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*68);
381 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJEw_GeomP1P1_F_sparc64_hpc_ace_double
382 * Electrostatics interaction: Ewald
383 * VdW interaction: LJEwald
384 * Geometry: Particle-Particle
385 * Calculate force/pot: Force
388 nb_kernel_ElecEw_VdwLJEw_GeomP1P1_F_sparc64_hpc_ace_double
389 (t_nblist * gmx_restrict nlist,
390 rvec * gmx_restrict xx,
391 rvec * gmx_restrict ff,
392 t_forcerec * gmx_restrict fr,
393 t_mdatoms * gmx_restrict mdatoms,
394 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
395 t_nrnb * gmx_restrict nrnb)
397 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
398 * just 0 for non-waters.
399 * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
400 * jnr indices corresponding to data put in the four positions in the SIMD register.
402 int i_shift_offset,i_coord_offset,outeriter,inneriter;
403 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
405 int j_coord_offsetA,j_coord_offsetB;
406 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
408 real *shiftvec,*fshift,*x,*f;
409 _fjsp_v2r8 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
411 _fjsp_v2r8 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
412 int vdwjidx0A,vdwjidx0B;
413 _fjsp_v2r8 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
414 _fjsp_v2r8 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
415 _fjsp_v2r8 velec,felec,velecsum,facel,crf,krf,krf2;
418 _fjsp_v2r8 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
421 _fjsp_v2r8 one_sixth = gmx_fjsp_set1_v2r8(1.0/6.0);
422 _fjsp_v2r8 one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
423 _fjsp_v2r8 c6grid_00;
425 _fjsp_v2r8 ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
426 _fjsp_v2r8 one_half = gmx_fjsp_set1_v2r8(0.5);
427 _fjsp_v2r8 minus_one = gmx_fjsp_set1_v2r8(-1.0);
428 _fjsp_v2r8 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
431 _fjsp_v2r8 dummy_mask,cutoff_mask;
432 _fjsp_v2r8 one = gmx_fjsp_set1_v2r8(1.0);
433 _fjsp_v2r8 two = gmx_fjsp_set1_v2r8(2.0);
434 union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
441 jindex = nlist->jindex;
443 shiftidx = nlist->shift;
445 shiftvec = fr->shift_vec[0];
446 fshift = fr->fshift[0];
447 facel = gmx_fjsp_set1_v2r8(fr->epsfac);
448 charge = mdatoms->chargeA;
449 nvdwtype = fr->ntype;
451 vdwtype = mdatoms->typeA;
452 vdwgridparam = fr->ljpme_c6grid;
453 sh_lj_ewald = gmx_fjsp_set1_v2r8(fr->ic->sh_lj_ewald);
454 ewclj = gmx_fjsp_set1_v2r8(fr->ewaldcoeff_lj);
455 ewclj2 = _fjsp_mul_v2r8(minus_one,_fjsp_mul_v2r8(ewclj,ewclj));
457 sh_ewald = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
458 ewtab = fr->ic->tabq_coul_F;
459 ewtabscale = gmx_fjsp_set1_v2r8(fr->ic->tabq_scale);
460 ewtabhalfspace = gmx_fjsp_set1_v2r8(0.5/fr->ic->tabq_scale);
462 /* Avoid stupid compiler warnings */
470 /* Start outer loop over neighborlists */
471 for(iidx=0; iidx<nri; iidx++)
473 /* Load shift vector for this list */
474 i_shift_offset = DIM*shiftidx[iidx];
476 /* Load limits for loop over neighbors */
477 j_index_start = jindex[iidx];
478 j_index_end = jindex[iidx+1];
480 /* Get outer coordinate index */
482 i_coord_offset = DIM*inr;
484 /* Load i particle coords and add shift vector */
485 gmx_fjsp_load_shift_and_1rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
487 fix0 = _fjsp_setzero_v2r8();
488 fiy0 = _fjsp_setzero_v2r8();
489 fiz0 = _fjsp_setzero_v2r8();
491 /* Load parameters for i particles */
492 iq0 = _fjsp_mul_v2r8(facel,gmx_fjsp_load1_v2r8(charge+inr+0));
493 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
495 /* Start inner kernel loop */
496 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
499 /* Get j neighbor index, and coordinate index */
502 j_coord_offsetA = DIM*jnrA;
503 j_coord_offsetB = DIM*jnrB;
505 /* load j atom coordinates */
506 gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
509 /* Calculate displacement vector */
510 dx00 = _fjsp_sub_v2r8(ix0,jx0);
511 dy00 = _fjsp_sub_v2r8(iy0,jy0);
512 dz00 = _fjsp_sub_v2r8(iz0,jz0);
514 /* Calculate squared distance and things based on it */
515 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
517 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
519 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
521 /* Load parameters for j particles */
522 jq0 = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
523 vdwjidx0A = 2*vdwtype[jnrA+0];
524 vdwjidx0B = 2*vdwtype[jnrB+0];
526 /**************************
527 * CALCULATE INTERACTIONS *
528 **************************/
530 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
532 /* Compute parameters for interactions between i and j atoms */
533 qq00 = _fjsp_mul_v2r8(iq0,jq0);
534 gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
535 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
537 c6grid_00 = gmx_fjsp_load_2real_swizzle_v2r8(vdwgridparam+vdwioffset0+vdwjidx0A,
538 vdwgridparam+vdwioffset0+vdwjidx0B);
540 /* EWALD ELECTROSTATICS */
542 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
543 ewrt = _fjsp_mul_v2r8(r00,ewtabscale);
544 itab_tmp = _fjsp_dtox_v2r8(ewrt);
545 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
546 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
548 gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
550 felec = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
551 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq00,rinv00),_fjsp_sub_v2r8(rinvsq00,felec));
553 /* Analytical LJ-PME */
554 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
555 ewcljrsq = _fjsp_mul_v2r8(ewclj2,rsq00);
556 ewclj6 = _fjsp_mul_v2r8(ewclj2,_fjsp_mul_v2r8(ewclj2,ewclj2));
557 exponent = gmx_simd_exp_d(ewcljrsq);
558 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
559 poly = _fjsp_mul_v2r8(exponent,_fjsp_madd_v2r8(_fjsp_mul_v2r8(ewcljrsq,ewcljrsq),one_half,_fjsp_sub_v2r8(one,ewcljrsq)));
560 /* f6A = 6 * C6grid * (1 - poly) */
561 f6A = _fjsp_mul_v2r8(c6grid_00,_fjsp_sub_v2r8(one,poly));
562 /* f6B = C6grid * exponent * beta^6 */
563 f6B = _fjsp_mul_v2r8(_fjsp_mul_v2r8(c6grid_00,one_sixth),_fjsp_mul_v2r8(exponent,ewclj6));
564 /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
565 fvdw = _fjsp_mul_v2r8(_fjsp_madd_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,_fjsp_sub_v2r8(c6_00,f6A)),rinvsix,f6B),rinvsq00);
567 fscal = _fjsp_add_v2r8(felec,fvdw);
569 /* Update vectorial force */
570 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
571 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
572 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
574 gmx_fjsp_decrement_fma_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fscal,dx00,dy00,dz00);
576 /* Inner loop uses 61 flops */
583 j_coord_offsetA = DIM*jnrA;
585 /* load j atom coordinates */
586 gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
589 /* Calculate displacement vector */
590 dx00 = _fjsp_sub_v2r8(ix0,jx0);
591 dy00 = _fjsp_sub_v2r8(iy0,jy0);
592 dz00 = _fjsp_sub_v2r8(iz0,jz0);
594 /* Calculate squared distance and things based on it */
595 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
597 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
599 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
601 /* Load parameters for j particles */
602 jq0 = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
603 vdwjidx0A = 2*vdwtype[jnrA+0];
605 /**************************
606 * CALCULATE INTERACTIONS *
607 **************************/
609 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
611 /* Compute parameters for interactions between i and j atoms */
612 qq00 = _fjsp_mul_v2r8(iq0,jq0);
613 gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
614 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
616 c6grid_00 = gmx_fjsp_load_2real_swizzle_v2r8(vdwgridparam+vdwioffset0+vdwjidx0A,
617 vdwgridparam+vdwioffset0+vdwjidx0B);
619 /* EWALD ELECTROSTATICS */
621 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
622 ewrt = _fjsp_mul_v2r8(r00,ewtabscale);
623 itab_tmp = _fjsp_dtox_v2r8(ewrt);
624 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
625 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
627 gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
628 felec = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
629 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq00,rinv00),_fjsp_sub_v2r8(rinvsq00,felec));
631 /* Analytical LJ-PME */
632 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
633 ewcljrsq = _fjsp_mul_v2r8(ewclj2,rsq00);
634 ewclj6 = _fjsp_mul_v2r8(ewclj2,_fjsp_mul_v2r8(ewclj2,ewclj2));
635 exponent = gmx_simd_exp_d(ewcljrsq);
636 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
637 poly = _fjsp_mul_v2r8(exponent,_fjsp_madd_v2r8(_fjsp_mul_v2r8(ewcljrsq,ewcljrsq),one_half,_fjsp_sub_v2r8(one,ewcljrsq)));
638 /* f6A = 6 * C6grid * (1 - poly) */
639 f6A = _fjsp_mul_v2r8(c6grid_00,_fjsp_sub_v2r8(one,poly));
640 /* f6B = C6grid * exponent * beta^6 */
641 f6B = _fjsp_mul_v2r8(_fjsp_mul_v2r8(c6grid_00,one_sixth),_fjsp_mul_v2r8(exponent,ewclj6));
642 /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
643 fvdw = _fjsp_mul_v2r8(_fjsp_madd_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,_fjsp_sub_v2r8(c6_00,f6A)),rinvsix,f6B),rinvsq00);
645 fscal = _fjsp_add_v2r8(felec,fvdw);
647 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
649 /* Update vectorial force */
650 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
651 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
652 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
654 gmx_fjsp_decrement_fma_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fscal,dx00,dy00,dz00);
656 /* Inner loop uses 61 flops */
659 /* End of innermost loop */
661 gmx_fjsp_update_iforce_1atom_swizzle_v2r8(fix0,fiy0,fiz0,
662 f+i_coord_offset,fshift+i_shift_offset);
664 /* Increment number of inner iterations */
665 inneriter += j_index_end - j_index_start;
667 /* Outer loop uses 7 flops */
670 /* Increment number of outer iterations */
673 /* Update outer/inner flops */
675 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*61);