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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_ElecEwSh_VdwLJSh_GeomP1P1_VF_sparc64_hpc_ace_double
53 * Electrostatics interaction: Ewald
54 * VdW interaction: LennardJones
55 * Geometry: Particle-Particle
56 * Calculate force/pot: PotentialAndForce
59 nb_kernel_ElecEwSh_VdwLJSh_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);
94 _fjsp_v2r8 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
97 _fjsp_v2r8 dummy_mask,cutoff_mask;
98 _fjsp_v2r8 one = gmx_fjsp_set1_v2r8(1.0);
99 _fjsp_v2r8 two = gmx_fjsp_set1_v2r8(2.0);
100 union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
107 jindex = nlist->jindex;
109 shiftidx = nlist->shift;
111 shiftvec = fr->shift_vec[0];
112 fshift = fr->fshift[0];
113 facel = gmx_fjsp_set1_v2r8(fr->epsfac);
114 charge = mdatoms->chargeA;
115 nvdwtype = fr->ntype;
117 vdwtype = mdatoms->typeA;
119 sh_ewald = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
120 ewtab = fr->ic->tabq_coul_FDV0;
121 ewtabscale = gmx_fjsp_set1_v2r8(fr->ic->tabq_scale);
122 ewtabhalfspace = gmx_fjsp_set1_v2r8(0.5/fr->ic->tabq_scale);
124 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
125 rcutoff_scalar = fr->rcoulomb;
126 rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
127 rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
129 sh_vdw_invrcut6 = gmx_fjsp_set1_v2r8(fr->ic->sh_invrc6);
130 rvdw = gmx_fjsp_set1_v2r8(fr->rvdw);
132 /* Avoid stupid compiler warnings */
140 /* Start outer loop over neighborlists */
141 for(iidx=0; iidx<nri; iidx++)
143 /* Load shift vector for this list */
144 i_shift_offset = DIM*shiftidx[iidx];
146 /* Load limits for loop over neighbors */
147 j_index_start = jindex[iidx];
148 j_index_end = jindex[iidx+1];
150 /* Get outer coordinate index */
152 i_coord_offset = DIM*inr;
154 /* Load i particle coords and add shift vector */
155 gmx_fjsp_load_shift_and_1rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
157 fix0 = _fjsp_setzero_v2r8();
158 fiy0 = _fjsp_setzero_v2r8();
159 fiz0 = _fjsp_setzero_v2r8();
161 /* Load parameters for i particles */
162 iq0 = _fjsp_mul_v2r8(facel,gmx_fjsp_load1_v2r8(charge+inr+0));
163 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
165 /* Reset potential sums */
166 velecsum = _fjsp_setzero_v2r8();
167 vvdwsum = _fjsp_setzero_v2r8();
169 /* Start inner kernel loop */
170 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
173 /* Get j neighbor index, and coordinate index */
176 j_coord_offsetA = DIM*jnrA;
177 j_coord_offsetB = DIM*jnrB;
179 /* load j atom coordinates */
180 gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
183 /* Calculate displacement vector */
184 dx00 = _fjsp_sub_v2r8(ix0,jx0);
185 dy00 = _fjsp_sub_v2r8(iy0,jy0);
186 dz00 = _fjsp_sub_v2r8(iz0,jz0);
188 /* Calculate squared distance and things based on it */
189 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
191 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
193 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
195 /* Load parameters for j particles */
196 jq0 = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
197 vdwjidx0A = 2*vdwtype[jnrA+0];
198 vdwjidx0B = 2*vdwtype[jnrB+0];
200 /**************************
201 * CALCULATE INTERACTIONS *
202 **************************/
204 if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
207 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
209 /* Compute parameters for interactions between i and j atoms */
210 qq00 = _fjsp_mul_v2r8(iq0,jq0);
211 gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
212 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
214 /* EWALD ELECTROSTATICS */
216 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
217 ewrt = _fjsp_mul_v2r8(r00,ewtabscale);
218 itab_tmp = _fjsp_dtox_v2r8(ewrt);
219 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
220 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
222 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
223 ewtabD = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
224 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
225 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
226 ewtabFn = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
227 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
228 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
229 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
230 velec = _fjsp_mul_v2r8(qq00,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv00,sh_ewald),velec));
231 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq00,rinv00),_fjsp_sub_v2r8(rinvsq00,felec));
233 /* LENNARD-JONES DISPERSION/REPULSION */
235 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
236 vvdw6 = _fjsp_mul_v2r8(c6_00,rinvsix);
237 vvdw12 = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
238 vvdw = _fjsp_msub_v2r8(_fjsp_nmsub_v2r8(c12_00,_fjsp_mul_v2r8(sh_vdw_invrcut6,sh_vdw_invrcut6),vvdw12),one_twelfth,
239 _fjsp_mul_v2r8(_fjsp_nmsub_v2r8( c6_00,sh_vdw_invrcut6,vvdw6),one_sixth));
240 fvdw = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
242 cutoff_mask = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
244 /* Update potential sum for this i atom from the interaction with this j atom. */
245 velec = _fjsp_and_v2r8(velec,cutoff_mask);
246 velecsum = _fjsp_add_v2r8(velecsum,velec);
247 vvdw = _fjsp_and_v2r8(vvdw,cutoff_mask);
248 vvdwsum = _fjsp_add_v2r8(vvdwsum,vvdw);
250 fscal = _fjsp_add_v2r8(felec,fvdw);
252 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
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);
263 /* Inner loop uses 67 flops */
270 j_coord_offsetA = DIM*jnrA;
272 /* load j atom coordinates */
273 gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
276 /* Calculate displacement vector */
277 dx00 = _fjsp_sub_v2r8(ix0,jx0);
278 dy00 = _fjsp_sub_v2r8(iy0,jy0);
279 dz00 = _fjsp_sub_v2r8(iz0,jz0);
281 /* Calculate squared distance and things based on it */
282 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
284 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
286 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
288 /* Load parameters for j particles */
289 jq0 = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
290 vdwjidx0A = 2*vdwtype[jnrA+0];
292 /**************************
293 * CALCULATE INTERACTIONS *
294 **************************/
296 if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
299 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
301 /* Compute parameters for interactions between i and j atoms */
302 qq00 = _fjsp_mul_v2r8(iq0,jq0);
303 gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
304 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
306 /* EWALD ELECTROSTATICS */
308 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
309 ewrt = _fjsp_mul_v2r8(r00,ewtabscale);
310 itab_tmp = _fjsp_dtox_v2r8(ewrt);
311 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
312 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
314 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
315 ewtabD = _fjsp_setzero_v2r8();
316 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
317 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
318 ewtabFn = _fjsp_setzero_v2r8();
319 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
320 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
321 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
322 velec = _fjsp_mul_v2r8(qq00,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv00,sh_ewald),velec));
323 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq00,rinv00),_fjsp_sub_v2r8(rinvsq00,felec));
325 /* LENNARD-JONES DISPERSION/REPULSION */
327 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
328 vvdw6 = _fjsp_mul_v2r8(c6_00,rinvsix);
329 vvdw12 = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
330 vvdw = _fjsp_msub_v2r8(_fjsp_nmsub_v2r8(c12_00,_fjsp_mul_v2r8(sh_vdw_invrcut6,sh_vdw_invrcut6),vvdw12),one_twelfth,
331 _fjsp_mul_v2r8(_fjsp_nmsub_v2r8( c6_00,sh_vdw_invrcut6,vvdw6),one_sixth));
332 fvdw = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
334 cutoff_mask = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
336 /* Update potential sum for this i atom from the interaction with this j atom. */
337 velec = _fjsp_and_v2r8(velec,cutoff_mask);
338 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
339 velecsum = _fjsp_add_v2r8(velecsum,velec);
340 vvdw = _fjsp_and_v2r8(vvdw,cutoff_mask);
341 vvdw = _fjsp_unpacklo_v2r8(vvdw,_fjsp_setzero_v2r8());
342 vvdwsum = _fjsp_add_v2r8(vvdwsum,vvdw);
344 fscal = _fjsp_add_v2r8(felec,fvdw);
346 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
348 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
350 /* Update vectorial force */
351 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
352 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
353 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
355 gmx_fjsp_decrement_fma_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fscal,dx00,dy00,dz00);
359 /* Inner loop uses 67 flops */
362 /* End of innermost loop */
364 gmx_fjsp_update_iforce_1atom_swizzle_v2r8(fix0,fiy0,fiz0,
365 f+i_coord_offset,fshift+i_shift_offset);
368 /* Update potential energies */
369 gmx_fjsp_update_1pot_v2r8(velecsum,kernel_data->energygrp_elec+ggid);
370 gmx_fjsp_update_1pot_v2r8(vvdwsum,kernel_data->energygrp_vdw+ggid);
372 /* Increment number of inner iterations */
373 inneriter += j_index_end - j_index_start;
375 /* Outer loop uses 9 flops */
378 /* Increment number of outer iterations */
381 /* Update outer/inner flops */
383 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*67);
386 * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwLJSh_GeomP1P1_F_sparc64_hpc_ace_double
387 * Electrostatics interaction: Ewald
388 * VdW interaction: LennardJones
389 * Geometry: Particle-Particle
390 * Calculate force/pot: Force
393 nb_kernel_ElecEwSh_VdwLJSh_GeomP1P1_F_sparc64_hpc_ace_double
394 (t_nblist * gmx_restrict nlist,
395 rvec * gmx_restrict xx,
396 rvec * gmx_restrict ff,
397 t_forcerec * gmx_restrict fr,
398 t_mdatoms * gmx_restrict mdatoms,
399 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
400 t_nrnb * gmx_restrict nrnb)
402 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
403 * just 0 for non-waters.
404 * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
405 * jnr indices corresponding to data put in the four positions in the SIMD register.
407 int i_shift_offset,i_coord_offset,outeriter,inneriter;
408 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
410 int j_coord_offsetA,j_coord_offsetB;
411 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
413 real *shiftvec,*fshift,*x,*f;
414 _fjsp_v2r8 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
416 _fjsp_v2r8 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
417 int vdwjidx0A,vdwjidx0B;
418 _fjsp_v2r8 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
419 _fjsp_v2r8 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
420 _fjsp_v2r8 velec,felec,velecsum,facel,crf,krf,krf2;
423 _fjsp_v2r8 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
426 _fjsp_v2r8 one_sixth = gmx_fjsp_set1_v2r8(1.0/6.0);
427 _fjsp_v2r8 one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
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;
453 sh_ewald = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
454 ewtab = fr->ic->tabq_coul_F;
455 ewtabscale = gmx_fjsp_set1_v2r8(fr->ic->tabq_scale);
456 ewtabhalfspace = gmx_fjsp_set1_v2r8(0.5/fr->ic->tabq_scale);
458 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
459 rcutoff_scalar = fr->rcoulomb;
460 rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
461 rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
463 sh_vdw_invrcut6 = gmx_fjsp_set1_v2r8(fr->ic->sh_invrc6);
464 rvdw = gmx_fjsp_set1_v2r8(fr->rvdw);
466 /* Avoid stupid compiler warnings */
474 /* Start outer loop over neighborlists */
475 for(iidx=0; iidx<nri; iidx++)
477 /* Load shift vector for this list */
478 i_shift_offset = DIM*shiftidx[iidx];
480 /* Load limits for loop over neighbors */
481 j_index_start = jindex[iidx];
482 j_index_end = jindex[iidx+1];
484 /* Get outer coordinate index */
486 i_coord_offset = DIM*inr;
488 /* Load i particle coords and add shift vector */
489 gmx_fjsp_load_shift_and_1rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
491 fix0 = _fjsp_setzero_v2r8();
492 fiy0 = _fjsp_setzero_v2r8();
493 fiz0 = _fjsp_setzero_v2r8();
495 /* Load parameters for i particles */
496 iq0 = _fjsp_mul_v2r8(facel,gmx_fjsp_load1_v2r8(charge+inr+0));
497 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
499 /* Start inner kernel loop */
500 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
503 /* Get j neighbor index, and coordinate index */
506 j_coord_offsetA = DIM*jnrA;
507 j_coord_offsetB = DIM*jnrB;
509 /* load j atom coordinates */
510 gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
513 /* Calculate displacement vector */
514 dx00 = _fjsp_sub_v2r8(ix0,jx0);
515 dy00 = _fjsp_sub_v2r8(iy0,jy0);
516 dz00 = _fjsp_sub_v2r8(iz0,jz0);
518 /* Calculate squared distance and things based on it */
519 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
521 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
523 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
525 /* Load parameters for j particles */
526 jq0 = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
527 vdwjidx0A = 2*vdwtype[jnrA+0];
528 vdwjidx0B = 2*vdwtype[jnrB+0];
530 /**************************
531 * CALCULATE INTERACTIONS *
532 **************************/
534 if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
537 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
539 /* Compute parameters for interactions between i and j atoms */
540 qq00 = _fjsp_mul_v2r8(iq0,jq0);
541 gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
542 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
544 /* EWALD ELECTROSTATICS */
546 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
547 ewrt = _fjsp_mul_v2r8(r00,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 gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
554 felec = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
555 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq00,rinv00),_fjsp_sub_v2r8(rinvsq00,felec));
557 /* LENNARD-JONES DISPERSION/REPULSION */
559 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
560 fvdw = _fjsp_mul_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,c6_00),_fjsp_mul_v2r8(rinvsix,rinvsq00));
562 cutoff_mask = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
564 fscal = _fjsp_add_v2r8(felec,fvdw);
566 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
568 /* Update vectorial force */
569 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
570 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
571 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
573 gmx_fjsp_decrement_fma_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fscal,dx00,dy00,dz00);
577 /* Inner loop uses 49 flops */
584 j_coord_offsetA = DIM*jnrA;
586 /* load j atom coordinates */
587 gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
590 /* Calculate displacement vector */
591 dx00 = _fjsp_sub_v2r8(ix0,jx0);
592 dy00 = _fjsp_sub_v2r8(iy0,jy0);
593 dz00 = _fjsp_sub_v2r8(iz0,jz0);
595 /* Calculate squared distance and things based on it */
596 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
598 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
600 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
602 /* Load parameters for j particles */
603 jq0 = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
604 vdwjidx0A = 2*vdwtype[jnrA+0];
606 /**************************
607 * CALCULATE INTERACTIONS *
608 **************************/
610 if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
613 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
615 /* Compute parameters for interactions between i and j atoms */
616 qq00 = _fjsp_mul_v2r8(iq0,jq0);
617 gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
618 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
620 /* EWALD ELECTROSTATICS */
622 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
623 ewrt = _fjsp_mul_v2r8(r00,ewtabscale);
624 itab_tmp = _fjsp_dtox_v2r8(ewrt);
625 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
626 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
628 gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
629 felec = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
630 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq00,rinv00),_fjsp_sub_v2r8(rinvsq00,felec));
632 /* LENNARD-JONES DISPERSION/REPULSION */
634 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
635 fvdw = _fjsp_mul_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,c6_00),_fjsp_mul_v2r8(rinvsix,rinvsq00));
637 cutoff_mask = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
639 fscal = _fjsp_add_v2r8(felec,fvdw);
641 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
643 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
645 /* Update vectorial force */
646 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
647 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
648 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
650 gmx_fjsp_decrement_fma_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fscal,dx00,dy00,dz00);
654 /* Inner loop uses 49 flops */
657 /* End of innermost loop */
659 gmx_fjsp_update_iforce_1atom_swizzle_v2r8(fix0,fiy0,fiz0,
660 f+i_coord_offset,fshift+i_shift_offset);
662 /* Increment number of inner iterations */
663 inneriter += j_index_end - j_index_start;
665 /* Outer loop uses 7 flops */
668 /* Increment number of outer iterations */
671 /* Update outer/inner flops */
673 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*49);