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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/legacyheaders/types/simple.h"
46 #include "gromacs/math/vec.h"
47 #include "gromacs/legacyheaders/nrnb.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_1pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
305 /* EWALD ELECTROSTATICS */
307 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
308 ewrt = _fjsp_mul_v2r8(r00,ewtabscale);
309 itab_tmp = _fjsp_dtox_v2r8(ewrt);
310 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
311 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
313 ewtabF = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
314 ewtabD = _fjsp_setzero_v2r8();
315 GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
316 ewtabV = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
317 ewtabFn = _fjsp_setzero_v2r8();
318 GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
319 felec = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
320 velec = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
321 velec = _fjsp_mul_v2r8(qq00,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv00,sh_ewald),velec));
322 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq00,rinv00),_fjsp_sub_v2r8(rinvsq00,felec));
324 /* LENNARD-JONES DISPERSION/REPULSION */
326 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
327 vvdw6 = _fjsp_mul_v2r8(c6_00,rinvsix);
328 vvdw12 = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
329 vvdw = _fjsp_msub_v2r8(_fjsp_nmsub_v2r8(c12_00,_fjsp_mul_v2r8(sh_vdw_invrcut6,sh_vdw_invrcut6),vvdw12),one_twelfth,
330 _fjsp_mul_v2r8(_fjsp_nmsub_v2r8( c6_00,sh_vdw_invrcut6,vvdw6),one_sixth));
331 fvdw = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
333 cutoff_mask = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
335 /* Update potential sum for this i atom from the interaction with this j atom. */
336 velec = _fjsp_and_v2r8(velec,cutoff_mask);
337 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
338 velecsum = _fjsp_add_v2r8(velecsum,velec);
339 vvdw = _fjsp_and_v2r8(vvdw,cutoff_mask);
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_and_v2r8(fscal,cutoff_mask);
347 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
349 /* Update vectorial force */
350 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
351 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
352 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
354 gmx_fjsp_decrement_fma_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fscal,dx00,dy00,dz00);
358 /* Inner loop uses 67 flops */
361 /* End of innermost loop */
363 gmx_fjsp_update_iforce_1atom_swizzle_v2r8(fix0,fiy0,fiz0,
364 f+i_coord_offset,fshift+i_shift_offset);
367 /* Update potential energies */
368 gmx_fjsp_update_1pot_v2r8(velecsum,kernel_data->energygrp_elec+ggid);
369 gmx_fjsp_update_1pot_v2r8(vvdwsum,kernel_data->energygrp_vdw+ggid);
371 /* Increment number of inner iterations */
372 inneriter += j_index_end - j_index_start;
374 /* Outer loop uses 9 flops */
377 /* Increment number of outer iterations */
380 /* Update outer/inner flops */
382 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*67);
385 * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwLJSh_GeomP1P1_F_sparc64_hpc_ace_double
386 * Electrostatics interaction: Ewald
387 * VdW interaction: LennardJones
388 * Geometry: Particle-Particle
389 * Calculate force/pot: Force
392 nb_kernel_ElecEwSh_VdwLJSh_GeomP1P1_F_sparc64_hpc_ace_double
393 (t_nblist * gmx_restrict nlist,
394 rvec * gmx_restrict xx,
395 rvec * gmx_restrict ff,
396 t_forcerec * gmx_restrict fr,
397 t_mdatoms * gmx_restrict mdatoms,
398 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
399 t_nrnb * gmx_restrict nrnb)
401 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
402 * just 0 for non-waters.
403 * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
404 * jnr indices corresponding to data put in the four positions in the SIMD register.
406 int i_shift_offset,i_coord_offset,outeriter,inneriter;
407 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
409 int j_coord_offsetA,j_coord_offsetB;
410 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
412 real *shiftvec,*fshift,*x,*f;
413 _fjsp_v2r8 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
415 _fjsp_v2r8 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
416 int vdwjidx0A,vdwjidx0B;
417 _fjsp_v2r8 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
418 _fjsp_v2r8 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
419 _fjsp_v2r8 velec,felec,velecsum,facel,crf,krf,krf2;
422 _fjsp_v2r8 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
425 _fjsp_v2r8 one_sixth = gmx_fjsp_set1_v2r8(1.0/6.0);
426 _fjsp_v2r8 one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
427 _fjsp_v2r8 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
430 _fjsp_v2r8 dummy_mask,cutoff_mask;
431 _fjsp_v2r8 one = gmx_fjsp_set1_v2r8(1.0);
432 _fjsp_v2r8 two = gmx_fjsp_set1_v2r8(2.0);
433 union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
440 jindex = nlist->jindex;
442 shiftidx = nlist->shift;
444 shiftvec = fr->shift_vec[0];
445 fshift = fr->fshift[0];
446 facel = gmx_fjsp_set1_v2r8(fr->epsfac);
447 charge = mdatoms->chargeA;
448 nvdwtype = fr->ntype;
450 vdwtype = mdatoms->typeA;
452 sh_ewald = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
453 ewtab = fr->ic->tabq_coul_F;
454 ewtabscale = gmx_fjsp_set1_v2r8(fr->ic->tabq_scale);
455 ewtabhalfspace = gmx_fjsp_set1_v2r8(0.5/fr->ic->tabq_scale);
457 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
458 rcutoff_scalar = fr->rcoulomb;
459 rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
460 rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
462 sh_vdw_invrcut6 = gmx_fjsp_set1_v2r8(fr->ic->sh_invrc6);
463 rvdw = gmx_fjsp_set1_v2r8(fr->rvdw);
465 /* Avoid stupid compiler warnings */
473 /* Start outer loop over neighborlists */
474 for(iidx=0; iidx<nri; iidx++)
476 /* Load shift vector for this list */
477 i_shift_offset = DIM*shiftidx[iidx];
479 /* Load limits for loop over neighbors */
480 j_index_start = jindex[iidx];
481 j_index_end = jindex[iidx+1];
483 /* Get outer coordinate index */
485 i_coord_offset = DIM*inr;
487 /* Load i particle coords and add shift vector */
488 gmx_fjsp_load_shift_and_1rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
490 fix0 = _fjsp_setzero_v2r8();
491 fiy0 = _fjsp_setzero_v2r8();
492 fiz0 = _fjsp_setzero_v2r8();
494 /* Load parameters for i particles */
495 iq0 = _fjsp_mul_v2r8(facel,gmx_fjsp_load1_v2r8(charge+inr+0));
496 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
498 /* Start inner kernel loop */
499 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
502 /* Get j neighbor index, and coordinate index */
505 j_coord_offsetA = DIM*jnrA;
506 j_coord_offsetB = DIM*jnrB;
508 /* load j atom coordinates */
509 gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
512 /* Calculate displacement vector */
513 dx00 = _fjsp_sub_v2r8(ix0,jx0);
514 dy00 = _fjsp_sub_v2r8(iy0,jy0);
515 dz00 = _fjsp_sub_v2r8(iz0,jz0);
517 /* Calculate squared distance and things based on it */
518 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
520 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
522 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
524 /* Load parameters for j particles */
525 jq0 = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
526 vdwjidx0A = 2*vdwtype[jnrA+0];
527 vdwjidx0B = 2*vdwtype[jnrB+0];
529 /**************************
530 * CALCULATE INTERACTIONS *
531 **************************/
533 if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
536 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
538 /* Compute parameters for interactions between i and j atoms */
539 qq00 = _fjsp_mul_v2r8(iq0,jq0);
540 gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
541 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
543 /* EWALD ELECTROSTATICS */
545 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
546 ewrt = _fjsp_mul_v2r8(r00,ewtabscale);
547 itab_tmp = _fjsp_dtox_v2r8(ewrt);
548 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
549 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
551 gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
553 felec = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
554 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq00,rinv00),_fjsp_sub_v2r8(rinvsq00,felec));
556 /* LENNARD-JONES DISPERSION/REPULSION */
558 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
559 fvdw = _fjsp_mul_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,c6_00),_fjsp_mul_v2r8(rinvsix,rinvsq00));
561 cutoff_mask = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
563 fscal = _fjsp_add_v2r8(felec,fvdw);
565 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
567 /* Update vectorial force */
568 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
569 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
570 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
572 gmx_fjsp_decrement_fma_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fscal,dx00,dy00,dz00);
576 /* Inner loop uses 49 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 if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
612 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
614 /* Compute parameters for interactions between i and j atoms */
615 qq00 = _fjsp_mul_v2r8(iq0,jq0);
616 gmx_fjsp_load_1pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
618 /* EWALD ELECTROSTATICS */
620 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
621 ewrt = _fjsp_mul_v2r8(r00,ewtabscale);
622 itab_tmp = _fjsp_dtox_v2r8(ewrt);
623 eweps = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
624 _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
626 gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
627 felec = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
628 felec = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq00,rinv00),_fjsp_sub_v2r8(rinvsq00,felec));
630 /* LENNARD-JONES DISPERSION/REPULSION */
632 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
633 fvdw = _fjsp_mul_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,c6_00),_fjsp_mul_v2r8(rinvsix,rinvsq00));
635 cutoff_mask = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
637 fscal = _fjsp_add_v2r8(felec,fvdw);
639 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
641 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
643 /* Update vectorial force */
644 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
645 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
646 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
648 gmx_fjsp_decrement_fma_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fscal,dx00,dy00,dz00);
652 /* Inner loop uses 49 flops */
655 /* End of innermost loop */
657 gmx_fjsp_update_iforce_1atom_swizzle_v2r8(fix0,fiy0,fiz0,
658 f+i_coord_offset,fshift+i_shift_offset);
660 /* Increment number of inner iterations */
661 inneriter += j_index_end - j_index_start;
663 /* Outer loop uses 7 flops */
666 /* Increment number of outer iterations */
669 /* Update outer/inner flops */
671 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*49);