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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_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(poly,one),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_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
283 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
285 c6grid_00 = gmx_fjsp_load_2real_swizzle_v2r8(vdwgridparam+vdwioffset0+vdwjidx0A,
286 vdwgridparam+vdwioffset0+vdwjidx0B);
288 /* Analytical LJ-PME */
289 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
290 ewcljrsq = _fjsp_mul_v2r8(ewclj2,rsq00);
291 ewclj6 = _fjsp_mul_v2r8(ewclj2,_fjsp_mul_v2r8(ewclj2,ewclj2));
292 exponent = gmx_simd_exp_d(ewcljrsq);
293 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
294 poly = _fjsp_mul_v2r8(exponent,_fjsp_madd_v2r8(_fjsp_mul_v2r8(ewcljrsq,ewcljrsq),one_half,_fjsp_sub_v2r8(one,ewcljrsq)));
295 /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
296 vvdw6 = _fjsp_mul_v2r8(_fjsp_madd_v2r8(c6grid_00,_fjsp_sub_v2r8(poly,one),c6_00),rinvsix);
297 vvdw12 = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
298 vvdw = _fjsp_msub_v2r8(_fjsp_nmsub_v2r8(c12_00,_fjsp_mul_v2r8(sh_vdw_invrcut6,sh_vdw_invrcut6),vvdw12),one_twelfth,
299 _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));
300 /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
301 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);
303 cutoff_mask = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
305 /* Update potential sum for this i atom from the interaction with this j atom. */
306 vvdw = _fjsp_and_v2r8(vvdw,cutoff_mask);
307 vvdw = _fjsp_unpacklo_v2r8(vvdw,_fjsp_setzero_v2r8());
308 vvdwsum = _fjsp_add_v2r8(vvdwsum,vvdw);
312 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
314 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
316 /* Update vectorial force */
317 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
318 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
319 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
321 gmx_fjsp_decrement_fma_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fscal,dx00,dy00,dz00);
325 /* Inner loop uses 59 flops */
328 /* End of innermost loop */
330 gmx_fjsp_update_iforce_1atom_swizzle_v2r8(fix0,fiy0,fiz0,
331 f+i_coord_offset,fshift+i_shift_offset);
334 /* Update potential energies */
335 gmx_fjsp_update_1pot_v2r8(vvdwsum,kernel_data->energygrp_vdw+ggid);
337 /* Increment number of inner iterations */
338 inneriter += j_index_end - j_index_start;
340 /* Outer loop uses 7 flops */
343 /* Increment number of outer iterations */
346 /* Update outer/inner flops */
348 inc_nrnb(nrnb,eNR_NBKERNEL_VDW_VF,outeriter*7 + inneriter*59);
351 * Gromacs nonbonded kernel: nb_kernel_ElecNone_VdwLJEwSh_GeomP1P1_F_sparc64_hpc_ace_double
352 * Electrostatics interaction: None
353 * VdW interaction: LJEwald
354 * Geometry: Particle-Particle
355 * Calculate force/pot: Force
358 nb_kernel_ElecNone_VdwLJEwSh_GeomP1P1_F_sparc64_hpc_ace_double
359 (t_nblist * gmx_restrict nlist,
360 rvec * gmx_restrict xx,
361 rvec * gmx_restrict ff,
362 t_forcerec * gmx_restrict fr,
363 t_mdatoms * gmx_restrict mdatoms,
364 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
365 t_nrnb * gmx_restrict nrnb)
367 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
368 * just 0 for non-waters.
369 * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
370 * jnr indices corresponding to data put in the four positions in the SIMD register.
372 int i_shift_offset,i_coord_offset,outeriter,inneriter;
373 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
375 int j_coord_offsetA,j_coord_offsetB;
376 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
378 real *shiftvec,*fshift,*x,*f;
379 _fjsp_v2r8 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
381 _fjsp_v2r8 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
382 int vdwjidx0A,vdwjidx0B;
383 _fjsp_v2r8 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
384 _fjsp_v2r8 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
386 _fjsp_v2r8 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
389 _fjsp_v2r8 one_sixth = gmx_fjsp_set1_v2r8(1.0/6.0);
390 _fjsp_v2r8 one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
391 _fjsp_v2r8 c6grid_00;
393 _fjsp_v2r8 ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
394 _fjsp_v2r8 one_half = gmx_fjsp_set1_v2r8(0.5);
395 _fjsp_v2r8 minus_one = gmx_fjsp_set1_v2r8(-1.0);
397 _fjsp_v2r8 dummy_mask,cutoff_mask;
398 _fjsp_v2r8 one = gmx_fjsp_set1_v2r8(1.0);
399 _fjsp_v2r8 two = gmx_fjsp_set1_v2r8(2.0);
400 union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
407 jindex = nlist->jindex;
409 shiftidx = nlist->shift;
411 shiftvec = fr->shift_vec[0];
412 fshift = fr->fshift[0];
413 nvdwtype = fr->ntype;
415 vdwtype = mdatoms->typeA;
416 vdwgridparam = fr->ljpme_c6grid;
417 sh_lj_ewald = gmx_fjsp_set1_v2r8(fr->ic->sh_lj_ewald);
418 ewclj = gmx_fjsp_set1_v2r8(fr->ewaldcoeff_lj);
419 ewclj2 = _fjsp_mul_v2r8(minus_one,_fjsp_mul_v2r8(ewclj,ewclj));
421 rcutoff_scalar = fr->rvdw;
422 rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
423 rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
425 sh_vdw_invrcut6 = gmx_fjsp_set1_v2r8(fr->ic->sh_invrc6);
426 rvdw = gmx_fjsp_set1_v2r8(fr->rvdw);
428 /* Avoid stupid compiler warnings */
436 /* Start outer loop over neighborlists */
437 for(iidx=0; iidx<nri; iidx++)
439 /* Load shift vector for this list */
440 i_shift_offset = DIM*shiftidx[iidx];
442 /* Load limits for loop over neighbors */
443 j_index_start = jindex[iidx];
444 j_index_end = jindex[iidx+1];
446 /* Get outer coordinate index */
448 i_coord_offset = DIM*inr;
450 /* Load i particle coords and add shift vector */
451 gmx_fjsp_load_shift_and_1rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
453 fix0 = _fjsp_setzero_v2r8();
454 fiy0 = _fjsp_setzero_v2r8();
455 fiz0 = _fjsp_setzero_v2r8();
457 /* Load parameters for i particles */
458 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
460 /* Start inner kernel loop */
461 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
464 /* Get j neighbor index, and coordinate index */
467 j_coord_offsetA = DIM*jnrA;
468 j_coord_offsetB = DIM*jnrB;
470 /* load j atom coordinates */
471 gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
474 /* Calculate displacement vector */
475 dx00 = _fjsp_sub_v2r8(ix0,jx0);
476 dy00 = _fjsp_sub_v2r8(iy0,jy0);
477 dz00 = _fjsp_sub_v2r8(iz0,jz0);
479 /* Calculate squared distance and things based on it */
480 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
482 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
484 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
486 /* Load parameters for j particles */
487 vdwjidx0A = 2*vdwtype[jnrA+0];
488 vdwjidx0B = 2*vdwtype[jnrB+0];
490 /**************************
491 * CALCULATE INTERACTIONS *
492 **************************/
494 if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
497 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
499 /* Compute parameters for interactions between i and j atoms */
500 gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
501 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
503 c6grid_00 = gmx_fjsp_load_2real_swizzle_v2r8(vdwgridparam+vdwioffset0+vdwjidx0A,
504 vdwgridparam+vdwioffset0+vdwjidx0B);
506 /* Analytical LJ-PME */
507 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
508 ewcljrsq = _fjsp_mul_v2r8(ewclj2,rsq00);
509 ewclj6 = _fjsp_mul_v2r8(ewclj2,_fjsp_mul_v2r8(ewclj2,ewclj2));
510 exponent = gmx_simd_exp_d(ewcljrsq);
511 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
512 poly = _fjsp_mul_v2r8(exponent,_fjsp_madd_v2r8(_fjsp_mul_v2r8(ewcljrsq,ewcljrsq),one_half,_fjsp_sub_v2r8(one,ewcljrsq)));
513 /* f6A = 6 * C6grid * (1 - poly) */
514 f6A = _fjsp_mul_v2r8(c6grid_00,_fjsp_sub_v2r8(one,poly));
515 /* f6B = C6grid * exponent * beta^6 */
516 f6B = _fjsp_mul_v2r8(_fjsp_mul_v2r8(c6grid_00,one_sixth),_fjsp_mul_v2r8(exponent,ewclj6));
517 /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
518 fvdw = _fjsp_mul_v2r8(_fjsp_madd_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,_fjsp_sub_v2r8(c6_00,f6A)),rinvsix,f6B),rinvsq00);
520 cutoff_mask = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
524 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
526 /* Update vectorial force */
527 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
528 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
529 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
531 gmx_fjsp_decrement_fma_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fscal,dx00,dy00,dz00);
535 /* Inner loop uses 51 flops */
542 j_coord_offsetA = DIM*jnrA;
544 /* load j atom coordinates */
545 gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
548 /* Calculate displacement vector */
549 dx00 = _fjsp_sub_v2r8(ix0,jx0);
550 dy00 = _fjsp_sub_v2r8(iy0,jy0);
551 dz00 = _fjsp_sub_v2r8(iz0,jz0);
553 /* Calculate squared distance and things based on it */
554 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
556 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
558 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
560 /* Load parameters for j particles */
561 vdwjidx0A = 2*vdwtype[jnrA+0];
563 /**************************
564 * CALCULATE INTERACTIONS *
565 **************************/
567 if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
570 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
572 /* Compute parameters for interactions between i and j atoms */
573 gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
574 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
576 c6grid_00 = gmx_fjsp_load_2real_swizzle_v2r8(vdwgridparam+vdwioffset0+vdwjidx0A,
577 vdwgridparam+vdwioffset0+vdwjidx0B);
579 /* Analytical LJ-PME */
580 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
581 ewcljrsq = _fjsp_mul_v2r8(ewclj2,rsq00);
582 ewclj6 = _fjsp_mul_v2r8(ewclj2,_fjsp_mul_v2r8(ewclj2,ewclj2));
583 exponent = gmx_simd_exp_d(ewcljrsq);
584 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
585 poly = _fjsp_mul_v2r8(exponent,_fjsp_madd_v2r8(_fjsp_mul_v2r8(ewcljrsq,ewcljrsq),one_half,_fjsp_sub_v2r8(one,ewcljrsq)));
586 /* f6A = 6 * C6grid * (1 - poly) */
587 f6A = _fjsp_mul_v2r8(c6grid_00,_fjsp_sub_v2r8(one,poly));
588 /* f6B = C6grid * exponent * beta^6 */
589 f6B = _fjsp_mul_v2r8(_fjsp_mul_v2r8(c6grid_00,one_sixth),_fjsp_mul_v2r8(exponent,ewclj6));
590 /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
591 fvdw = _fjsp_mul_v2r8(_fjsp_madd_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,_fjsp_sub_v2r8(c6_00,f6A)),rinvsix,f6B),rinvsq00);
593 cutoff_mask = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
597 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
599 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
601 /* Update vectorial force */
602 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
603 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
604 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
606 gmx_fjsp_decrement_fma_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fscal,dx00,dy00,dz00);
610 /* Inner loop uses 51 flops */
613 /* End of innermost loop */
615 gmx_fjsp_update_iforce_1atom_swizzle_v2r8(fix0,fiy0,fiz0,
616 f+i_coord_offset,fshift+i_shift_offset);
618 /* Increment number of inner iterations */
619 inneriter += j_index_end - j_index_start;
621 /* Outer loop uses 6 flops */
624 /* Increment number of outer iterations */
627 /* Update outer/inner flops */
629 inc_nrnb(nrnb,eNR_NBKERNEL_VDW_F,outeriter*6 + inneriter*51);