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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_ElecNone_VdwLJEwSh_GeomP1P1_VF_sparc64_hpc_ace_double
53 * Electrostatics interaction: None
54 * VdW interaction: LJEwald
55 * Geometry: Particle-Particle
56 * Calculate force/pot: PotentialAndForce
59 nb_kernel_ElecNone_VdwLJEwSh_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;
87 _fjsp_v2r8 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
90 _fjsp_v2r8 one_sixth = gmx_fjsp_set1_v2r8(1.0/6.0);
91 _fjsp_v2r8 one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
94 _fjsp_v2r8 ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
95 _fjsp_v2r8 one_half = gmx_fjsp_set1_v2r8(0.5);
96 _fjsp_v2r8 minus_one = gmx_fjsp_set1_v2r8(-1.0);
98 _fjsp_v2r8 dummy_mask,cutoff_mask;
99 _fjsp_v2r8 one = gmx_fjsp_set1_v2r8(1.0);
100 _fjsp_v2r8 two = gmx_fjsp_set1_v2r8(2.0);
101 union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
108 jindex = nlist->jindex;
110 shiftidx = nlist->shift;
112 shiftvec = fr->shift_vec[0];
113 fshift = fr->fshift[0];
114 nvdwtype = fr->ntype;
116 vdwtype = mdatoms->typeA;
117 vdwgridparam = fr->ljpme_c6grid;
118 sh_lj_ewald = gmx_fjsp_set1_v2r8(fr->ic->sh_lj_ewald);
119 ewclj = gmx_fjsp_set1_v2r8(fr->ewaldcoeff_lj);
120 ewclj2 = _fjsp_mul_v2r8(minus_one,_fjsp_mul_v2r8(ewclj,ewclj));
122 rcutoff_scalar = fr->rvdw;
123 rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
124 rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
126 sh_vdw_invrcut6 = gmx_fjsp_set1_v2r8(fr->ic->sh_invrc6);
127 rvdw = gmx_fjsp_set1_v2r8(fr->rvdw);
129 /* Avoid stupid compiler warnings */
137 /* Start outer loop over neighborlists */
138 for(iidx=0; iidx<nri; iidx++)
140 /* Load shift vector for this list */
141 i_shift_offset = DIM*shiftidx[iidx];
143 /* Load limits for loop over neighbors */
144 j_index_start = jindex[iidx];
145 j_index_end = jindex[iidx+1];
147 /* Get outer coordinate index */
149 i_coord_offset = DIM*inr;
151 /* Load i particle coords and add shift vector */
152 gmx_fjsp_load_shift_and_1rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
154 fix0 = _fjsp_setzero_v2r8();
155 fiy0 = _fjsp_setzero_v2r8();
156 fiz0 = _fjsp_setzero_v2r8();
158 /* Load parameters for i particles */
159 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
161 /* Reset potential sums */
162 vvdwsum = _fjsp_setzero_v2r8();
164 /* Start inner kernel loop */
165 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
168 /* Get j neighbor index, and coordinate index */
171 j_coord_offsetA = DIM*jnrA;
172 j_coord_offsetB = DIM*jnrB;
174 /* load j atom coordinates */
175 gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
178 /* Calculate displacement vector */
179 dx00 = _fjsp_sub_v2r8(ix0,jx0);
180 dy00 = _fjsp_sub_v2r8(iy0,jy0);
181 dz00 = _fjsp_sub_v2r8(iz0,jz0);
183 /* Calculate squared distance and things based on it */
184 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
186 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
188 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
190 /* Load parameters for j particles */
191 vdwjidx0A = 2*vdwtype[jnrA+0];
192 vdwjidx0B = 2*vdwtype[jnrB+0];
194 /**************************
195 * CALCULATE INTERACTIONS *
196 **************************/
198 if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
201 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
203 /* Compute parameters for interactions between i and j atoms */
204 gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
205 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
207 c6grid_00 = gmx_fjsp_load_2real_swizzle_v2r8(vdwgridparam+vdwioffset0+vdwjidx0A,
208 vdwgridparam+vdwioffset0+vdwjidx0B);
210 /* Analytical LJ-PME */
211 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
212 ewcljrsq = _fjsp_mul_v2r8(ewclj2,rsq00);
213 ewclj6 = _fjsp_mul_v2r8(ewclj2,_fjsp_mul_v2r8(ewclj2,ewclj2));
214 exponent = gmx_simd_exp_d(-ewcljrsq);
215 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
216 poly = _fjsp_mul_v2r8(exponent,_fjsp_madd_v2r8(_fjsp_mul_v2r8(ewcljrsq,ewcljrsq),one_half,_fjsp_sub_v2r8(one,ewcljrsq)));
217 /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
218 vvdw6 = _fjsp_mul_v2r8(_fjsp_madd_v2r8(-c6grid_00,_fjsp_sub_v2r8(one,poly),c6_00),rinvsix);
219 vvdw12 = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
220 vvdw = _fjsp_msub_v2r8(_fjsp_nmsub_v2r8(c12_00,_fjsp_mul_v2r8(sh_vdw_invrcut6,sh_vdw_invrcut6),vvdw12),one_twelfth,
221 _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw6,_fjsp_madd_v2r8(c6grid_00,sh_lj_ewald,_fjsp_mul_v2r8(c6_00,sh_vdw_invrcut6))),one_sixth));
222 /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
223 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);
225 cutoff_mask = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
227 /* Update potential sum for this i atom from the interaction with this j atom. */
228 vvdw = _fjsp_and_v2r8(vvdw,cutoff_mask);
229 vvdwsum = _fjsp_add_v2r8(vvdwsum,vvdw);
233 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
235 /* Update vectorial force */
236 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
237 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
238 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
240 gmx_fjsp_decrement_fma_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fscal,dx00,dy00,dz00);
244 /* Inner loop uses 59 flops */
251 j_coord_offsetA = DIM*jnrA;
253 /* load j atom coordinates */
254 gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
257 /* Calculate displacement vector */
258 dx00 = _fjsp_sub_v2r8(ix0,jx0);
259 dy00 = _fjsp_sub_v2r8(iy0,jy0);
260 dz00 = _fjsp_sub_v2r8(iz0,jz0);
262 /* Calculate squared distance and things based on it */
263 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
265 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
267 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
269 /* Load parameters for j particles */
270 vdwjidx0A = 2*vdwtype[jnrA+0];
272 /**************************
273 * CALCULATE INTERACTIONS *
274 **************************/
276 if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
279 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
281 /* Compute parameters for interactions between i and j atoms */
282 gmx_fjsp_load_1pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
284 c6grid_00 = gmx_fjsp_load_1real_swizzle_v2r8(vdwgridparam+vdwioffset0+vdwjidx0A);
286 /* Analytical LJ-PME */
287 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
288 ewcljrsq = _fjsp_mul_v2r8(ewclj2,rsq00);
289 ewclj6 = _fjsp_mul_v2r8(ewclj2,_fjsp_mul_v2r8(ewclj2,ewclj2));
290 exponent = gmx_simd_exp_d(-ewcljrsq);
291 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
292 poly = _fjsp_mul_v2r8(exponent,_fjsp_madd_v2r8(_fjsp_mul_v2r8(ewcljrsq,ewcljrsq),one_half,_fjsp_sub_v2r8(one,ewcljrsq)));
293 /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
294 vvdw6 = _fjsp_mul_v2r8(_fjsp_madd_v2r8(-c6grid_00,_fjsp_sub_v2r8(one,poly),c6_00),rinvsix);
295 vvdw12 = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
296 vvdw = _fjsp_msub_v2r8(_fjsp_nmsub_v2r8(c12_00,_fjsp_mul_v2r8(sh_vdw_invrcut6,sh_vdw_invrcut6),vvdw12),one_twelfth,
297 _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw6,_fjsp_madd_v2r8(c6grid_00,sh_lj_ewald,_fjsp_mul_v2r8(c6_00,sh_vdw_invrcut6))),one_sixth));
298 /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
299 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);
301 cutoff_mask = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
303 /* Update potential sum for this i atom from the interaction with this j atom. */
304 vvdw = _fjsp_and_v2r8(vvdw,cutoff_mask);
305 vvdw = _fjsp_unpacklo_v2r8(vvdw,_fjsp_setzero_v2r8());
306 vvdwsum = _fjsp_add_v2r8(vvdwsum,vvdw);
310 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
312 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
314 /* Update vectorial force */
315 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
316 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
317 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
319 gmx_fjsp_decrement_fma_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fscal,dx00,dy00,dz00);
323 /* Inner loop uses 59 flops */
326 /* End of innermost loop */
328 gmx_fjsp_update_iforce_1atom_swizzle_v2r8(fix0,fiy0,fiz0,
329 f+i_coord_offset,fshift+i_shift_offset);
332 /* Update potential energies */
333 gmx_fjsp_update_1pot_v2r8(vvdwsum,kernel_data->energygrp_vdw+ggid);
335 /* Increment number of inner iterations */
336 inneriter += j_index_end - j_index_start;
338 /* Outer loop uses 7 flops */
341 /* Increment number of outer iterations */
344 /* Update outer/inner flops */
346 inc_nrnb(nrnb,eNR_NBKERNEL_VDW_VF,outeriter*7 + inneriter*59);
349 * Gromacs nonbonded kernel: nb_kernel_ElecNone_VdwLJEwSh_GeomP1P1_F_sparc64_hpc_ace_double
350 * Electrostatics interaction: None
351 * VdW interaction: LJEwald
352 * Geometry: Particle-Particle
353 * Calculate force/pot: Force
356 nb_kernel_ElecNone_VdwLJEwSh_GeomP1P1_F_sparc64_hpc_ace_double
357 (t_nblist * gmx_restrict nlist,
358 rvec * gmx_restrict xx,
359 rvec * gmx_restrict ff,
360 t_forcerec * gmx_restrict fr,
361 t_mdatoms * gmx_restrict mdatoms,
362 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
363 t_nrnb * gmx_restrict nrnb)
365 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
366 * just 0 for non-waters.
367 * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
368 * jnr indices corresponding to data put in the four positions in the SIMD register.
370 int i_shift_offset,i_coord_offset,outeriter,inneriter;
371 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
373 int j_coord_offsetA,j_coord_offsetB;
374 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
376 real *shiftvec,*fshift,*x,*f;
377 _fjsp_v2r8 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
379 _fjsp_v2r8 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
380 int vdwjidx0A,vdwjidx0B;
381 _fjsp_v2r8 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
382 _fjsp_v2r8 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
384 _fjsp_v2r8 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
387 _fjsp_v2r8 one_sixth = gmx_fjsp_set1_v2r8(1.0/6.0);
388 _fjsp_v2r8 one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
389 _fjsp_v2r8 c6grid_00;
391 _fjsp_v2r8 ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
392 _fjsp_v2r8 one_half = gmx_fjsp_set1_v2r8(0.5);
393 _fjsp_v2r8 minus_one = gmx_fjsp_set1_v2r8(-1.0);
395 _fjsp_v2r8 dummy_mask,cutoff_mask;
396 _fjsp_v2r8 one = gmx_fjsp_set1_v2r8(1.0);
397 _fjsp_v2r8 two = gmx_fjsp_set1_v2r8(2.0);
398 union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
405 jindex = nlist->jindex;
407 shiftidx = nlist->shift;
409 shiftvec = fr->shift_vec[0];
410 fshift = fr->fshift[0];
411 nvdwtype = fr->ntype;
413 vdwtype = mdatoms->typeA;
414 vdwgridparam = fr->ljpme_c6grid;
415 sh_lj_ewald = gmx_fjsp_set1_v2r8(fr->ic->sh_lj_ewald);
416 ewclj = gmx_fjsp_set1_v2r8(fr->ewaldcoeff_lj);
417 ewclj2 = _fjsp_mul_v2r8(minus_one,_fjsp_mul_v2r8(ewclj,ewclj));
419 rcutoff_scalar = fr->rvdw;
420 rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
421 rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
423 sh_vdw_invrcut6 = gmx_fjsp_set1_v2r8(fr->ic->sh_invrc6);
424 rvdw = gmx_fjsp_set1_v2r8(fr->rvdw);
426 /* Avoid stupid compiler warnings */
434 /* Start outer loop over neighborlists */
435 for(iidx=0; iidx<nri; iidx++)
437 /* Load shift vector for this list */
438 i_shift_offset = DIM*shiftidx[iidx];
440 /* Load limits for loop over neighbors */
441 j_index_start = jindex[iidx];
442 j_index_end = jindex[iidx+1];
444 /* Get outer coordinate index */
446 i_coord_offset = DIM*inr;
448 /* Load i particle coords and add shift vector */
449 gmx_fjsp_load_shift_and_1rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
451 fix0 = _fjsp_setzero_v2r8();
452 fiy0 = _fjsp_setzero_v2r8();
453 fiz0 = _fjsp_setzero_v2r8();
455 /* Load parameters for i particles */
456 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
458 /* Start inner kernel loop */
459 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
462 /* Get j neighbor index, and coordinate index */
465 j_coord_offsetA = DIM*jnrA;
466 j_coord_offsetB = DIM*jnrB;
468 /* load j atom coordinates */
469 gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
472 /* Calculate displacement vector */
473 dx00 = _fjsp_sub_v2r8(ix0,jx0);
474 dy00 = _fjsp_sub_v2r8(iy0,jy0);
475 dz00 = _fjsp_sub_v2r8(iz0,jz0);
477 /* Calculate squared distance and things based on it */
478 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
480 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
482 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
484 /* Load parameters for j particles */
485 vdwjidx0A = 2*vdwtype[jnrA+0];
486 vdwjidx0B = 2*vdwtype[jnrB+0];
488 /**************************
489 * CALCULATE INTERACTIONS *
490 **************************/
492 if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
495 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
497 /* Compute parameters for interactions between i and j atoms */
498 gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
499 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
501 c6grid_00 = gmx_fjsp_load_2real_swizzle_v2r8(vdwgridparam+vdwioffset0+vdwjidx0A,
502 vdwgridparam+vdwioffset0+vdwjidx0B);
504 /* Analytical LJ-PME */
505 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
506 ewcljrsq = _fjsp_mul_v2r8(ewclj2,rsq00);
507 ewclj6 = _fjsp_mul_v2r8(ewclj2,_fjsp_mul_v2r8(ewclj2,ewclj2));
508 exponent = gmx_simd_exp_d(-ewcljrsq);
509 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
510 poly = _fjsp_mul_v2r8(exponent,_fjsp_madd_v2r8(_fjsp_mul_v2r8(ewcljrsq,ewcljrsq),one_half,_fjsp_sub_v2r8(one,ewcljrsq)));
511 /* f6A = 6 * C6grid * (1 - poly) */
512 f6A = _fjsp_mul_v2r8(c6grid_00,_fjsp_msub_v2r8(one,poly));
513 /* f6B = C6grid * exponent * beta^6 */
514 f6B = _fjsp_mul_v2r8(_fjsp_mul_v2r8(c6grid_00,one_sixth),_fjsp_mul_v2r8(exponent,ewclj6));
515 /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
516 fvdw = _fjsp_mul_v2r8(_fjsp_madd_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,_fjsp_sub_v2r8(c6_00,f6A)),rinvsix,f6B),rinvsq00);
518 cutoff_mask = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
522 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
524 /* Update vectorial force */
525 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
526 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
527 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
529 gmx_fjsp_decrement_fma_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fscal,dx00,dy00,dz00);
533 /* Inner loop uses 51 flops */
540 j_coord_offsetA = DIM*jnrA;
542 /* load j atom coordinates */
543 gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
546 /* Calculate displacement vector */
547 dx00 = _fjsp_sub_v2r8(ix0,jx0);
548 dy00 = _fjsp_sub_v2r8(iy0,jy0);
549 dz00 = _fjsp_sub_v2r8(iz0,jz0);
551 /* Calculate squared distance and things based on it */
552 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
554 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
556 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
558 /* Load parameters for j particles */
559 vdwjidx0A = 2*vdwtype[jnrA+0];
561 /**************************
562 * CALCULATE INTERACTIONS *
563 **************************/
565 if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
568 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
570 /* Compute parameters for interactions between i and j atoms */
571 gmx_fjsp_load_1pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
573 c6grid_00 = gmx_fjsp_load_1real_swizzle_v2r8(vdwgridparam+vdwioffset0+vdwjidx0A);
575 /* Analytical LJ-PME */
576 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
577 ewcljrsq = _fjsp_mul_v2r8(ewclj2,rsq00);
578 ewclj6 = _fjsp_mul_v2r8(ewclj2,_fjsp_mul_v2r8(ewclj2,ewclj2));
579 exponent = gmx_simd_exp_d(-ewcljrsq);
580 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
581 poly = _fjsp_mul_v2r8(exponent,_fjsp_madd_v2r8(_fjsp_mul_v2r8(ewcljrsq,ewcljrsq),one_half,_fjsp_sub_v2r8(one,ewcljrsq)));
582 /* f6A = 6 * C6grid * (1 - poly) */
583 f6A = _fjsp_mul_v2r8(c6grid_00,_fjsp_msub_v2r8(one,poly));
584 /* f6B = C6grid * exponent * beta^6 */
585 f6B = _fjsp_mul_v2r8(_fjsp_mul_v2r8(c6grid_00,one_sixth),_fjsp_mul_v2r8(exponent,ewclj6));
586 /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
587 fvdw = _fjsp_mul_v2r8(_fjsp_madd_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,_fjsp_sub_v2r8(c6_00,f6A)),rinvsix,f6B),rinvsq00);
589 cutoff_mask = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
593 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
595 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
597 /* Update vectorial force */
598 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
599 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
600 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
602 gmx_fjsp_decrement_fma_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fscal,dx00,dy00,dz00);
606 /* Inner loop uses 51 flops */
609 /* End of innermost loop */
611 gmx_fjsp_update_iforce_1atom_swizzle_v2r8(fix0,fiy0,fiz0,
612 f+i_coord_offset,fshift+i_shift_offset);
614 /* Increment number of inner iterations */
615 inneriter += j_index_end - j_index_start;
617 /* Outer loop uses 6 flops */
620 /* Increment number of outer iterations */
623 /* Update outer/inner flops */
625 inc_nrnb(nrnb,eNR_NBKERNEL_VDW_F,outeriter*6 + inneriter*51);