2 * Note: this file was generated by the Gromacs c kernel generator.
4 * This source code is part of
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28 #include "../nb_kernel.h"
29 #include "types/simple.h"
34 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwBhamSh_GeomW4P1_VF_c
35 * Electrostatics interaction: ReactionField
36 * VdW interaction: Buckingham
37 * Geometry: Water4-Particle
38 * Calculate force/pot: PotentialAndForce
41 nb_kernel_ElecRFCut_VdwBhamSh_GeomW4P1_VF_c
42 (t_nblist * gmx_restrict nlist,
43 rvec * gmx_restrict xx,
44 rvec * gmx_restrict ff,
45 t_forcerec * gmx_restrict fr,
46 t_mdatoms * gmx_restrict mdatoms,
47 nb_kernel_data_t * gmx_restrict kernel_data,
48 t_nrnb * gmx_restrict nrnb)
50 int i_shift_offset,i_coord_offset,j_coord_offset;
51 int j_index_start,j_index_end;
52 int nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
53 real shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
54 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
55 real *shiftvec,*fshift,*x,*f;
57 real ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
59 real ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
61 real ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
63 real ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
65 real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
66 real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
67 real dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
68 real dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
69 real dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30,cexp1_30,cexp2_30;
70 real velec,felec,velecsum,facel,crf,krf,krf2;
73 real rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
82 jindex = nlist->jindex;
84 shiftidx = nlist->shift;
86 shiftvec = fr->shift_vec[0];
87 fshift = fr->fshift[0];
89 charge = mdatoms->chargeA;
95 vdwtype = mdatoms->typeA;
97 /* Setup water-specific parameters */
99 iq1 = facel*charge[inr+1];
100 iq2 = facel*charge[inr+2];
101 iq3 = facel*charge[inr+3];
102 vdwioffset0 = 3*nvdwtype*vdwtype[inr+0];
104 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
105 rcutoff = fr->rcoulomb;
106 rcutoff2 = rcutoff*rcutoff;
108 sh_vdw_invrcut6 = fr->ic->sh_invrc6;
114 /* Start outer loop over neighborlists */
115 for(iidx=0; iidx<nri; iidx++)
117 /* Load shift vector for this list */
118 i_shift_offset = DIM*shiftidx[iidx];
119 shX = shiftvec[i_shift_offset+XX];
120 shY = shiftvec[i_shift_offset+YY];
121 shZ = shiftvec[i_shift_offset+ZZ];
123 /* Load limits for loop over neighbors */
124 j_index_start = jindex[iidx];
125 j_index_end = jindex[iidx+1];
127 /* Get outer coordinate index */
129 i_coord_offset = DIM*inr;
131 /* Load i particle coords and add shift vector */
132 ix0 = shX + x[i_coord_offset+DIM*0+XX];
133 iy0 = shY + x[i_coord_offset+DIM*0+YY];
134 iz0 = shZ + x[i_coord_offset+DIM*0+ZZ];
135 ix1 = shX + x[i_coord_offset+DIM*1+XX];
136 iy1 = shY + x[i_coord_offset+DIM*1+YY];
137 iz1 = shZ + x[i_coord_offset+DIM*1+ZZ];
138 ix2 = shX + x[i_coord_offset+DIM*2+XX];
139 iy2 = shY + x[i_coord_offset+DIM*2+YY];
140 iz2 = shZ + x[i_coord_offset+DIM*2+ZZ];
141 ix3 = shX + x[i_coord_offset+DIM*3+XX];
142 iy3 = shY + x[i_coord_offset+DIM*3+YY];
143 iz3 = shZ + x[i_coord_offset+DIM*3+ZZ];
158 /* Reset potential sums */
162 /* Start inner kernel loop */
163 for(jidx=j_index_start; jidx<j_index_end; jidx++)
165 /* Get j neighbor index, and coordinate index */
167 j_coord_offset = DIM*jnr;
169 /* load j atom coordinates */
170 jx0 = x[j_coord_offset+DIM*0+XX];
171 jy0 = x[j_coord_offset+DIM*0+YY];
172 jz0 = x[j_coord_offset+DIM*0+ZZ];
174 /* Calculate displacement vector */
188 /* Calculate squared distance and things based on it */
189 rsq00 = dx00*dx00+dy00*dy00+dz00*dz00;
190 rsq10 = dx10*dx10+dy10*dy10+dz10*dz10;
191 rsq20 = dx20*dx20+dy20*dy20+dz20*dz20;
192 rsq30 = dx30*dx30+dy30*dy30+dz30*dz30;
194 rinv00 = gmx_invsqrt(rsq00);
195 rinv10 = gmx_invsqrt(rsq10);
196 rinv20 = gmx_invsqrt(rsq20);
197 rinv30 = gmx_invsqrt(rsq30);
199 rinvsq00 = rinv00*rinv00;
200 rinvsq10 = rinv10*rinv10;
201 rinvsq20 = rinv20*rinv20;
202 rinvsq30 = rinv30*rinv30;
204 /* Load parameters for j particles */
206 vdwjidx0 = 3*vdwtype[jnr+0];
208 /**************************
209 * CALCULATE INTERACTIONS *
210 **************************/
217 c6_00 = vdwparam[vdwioffset0+vdwjidx0];
218 cexp1_00 = vdwparam[vdwioffset0+vdwjidx0+1];
219 cexp2_00 = vdwparam[vdwioffset0+vdwjidx0+2];
221 /* BUCKINGHAM DISPERSION/REPULSION */
222 rinvsix = rinvsq00*rinvsq00*rinvsq00;
223 vvdw6 = c6_00*rinvsix;
225 vvdwexp = cexp1_00*exp(-br);
226 vvdw = (vvdwexp-cexp1_00*exp(-cexp2_00*rvdw)) - (vvdw6 - c6_00*sh_vdw_invrcut6)*(1.0/6.0);
227 fvdw = (br*vvdwexp-vvdw6)*rinvsq00;
229 /* Update potential sums from outer loop */
234 /* Calculate temporary vectorial force */
239 /* Update vectorial force */
243 f[j_coord_offset+DIM*0+XX] -= tx;
244 f[j_coord_offset+DIM*0+YY] -= ty;
245 f[j_coord_offset+DIM*0+ZZ] -= tz;
249 /**************************
250 * CALCULATE INTERACTIONS *
251 **************************/
258 /* REACTION-FIELD ELECTROSTATICS */
259 velec = qq10*(rinv10+krf*rsq10-crf);
260 felec = qq10*(rinv10*rinvsq10-krf2);
262 /* Update potential sums from outer loop */
267 /* Calculate temporary vectorial force */
272 /* Update vectorial force */
276 f[j_coord_offset+DIM*0+XX] -= tx;
277 f[j_coord_offset+DIM*0+YY] -= ty;
278 f[j_coord_offset+DIM*0+ZZ] -= tz;
282 /**************************
283 * CALCULATE INTERACTIONS *
284 **************************/
291 /* REACTION-FIELD ELECTROSTATICS */
292 velec = qq20*(rinv20+krf*rsq20-crf);
293 felec = qq20*(rinv20*rinvsq20-krf2);
295 /* Update potential sums from outer loop */
300 /* Calculate temporary vectorial force */
305 /* Update vectorial force */
309 f[j_coord_offset+DIM*0+XX] -= tx;
310 f[j_coord_offset+DIM*0+YY] -= ty;
311 f[j_coord_offset+DIM*0+ZZ] -= tz;
315 /**************************
316 * CALCULATE INTERACTIONS *
317 **************************/
324 /* REACTION-FIELD ELECTROSTATICS */
325 velec = qq30*(rinv30+krf*rsq30-crf);
326 felec = qq30*(rinv30*rinvsq30-krf2);
328 /* Update potential sums from outer loop */
333 /* Calculate temporary vectorial force */
338 /* Update vectorial force */
342 f[j_coord_offset+DIM*0+XX] -= tx;
343 f[j_coord_offset+DIM*0+YY] -= ty;
344 f[j_coord_offset+DIM*0+ZZ] -= tz;
348 /* Inner loop uses 188 flops */
350 /* End of innermost loop */
353 f[i_coord_offset+DIM*0+XX] += fix0;
354 f[i_coord_offset+DIM*0+YY] += fiy0;
355 f[i_coord_offset+DIM*0+ZZ] += fiz0;
359 f[i_coord_offset+DIM*1+XX] += fix1;
360 f[i_coord_offset+DIM*1+YY] += fiy1;
361 f[i_coord_offset+DIM*1+ZZ] += fiz1;
365 f[i_coord_offset+DIM*2+XX] += fix2;
366 f[i_coord_offset+DIM*2+YY] += fiy2;
367 f[i_coord_offset+DIM*2+ZZ] += fiz2;
371 f[i_coord_offset+DIM*3+XX] += fix3;
372 f[i_coord_offset+DIM*3+YY] += fiy3;
373 f[i_coord_offset+DIM*3+ZZ] += fiz3;
377 fshift[i_shift_offset+XX] += tx;
378 fshift[i_shift_offset+YY] += ty;
379 fshift[i_shift_offset+ZZ] += tz;
382 /* Update potential energies */
383 kernel_data->energygrp_elec[ggid] += velecsum;
384 kernel_data->energygrp_vdw[ggid] += vvdwsum;
386 /* Increment number of inner iterations */
387 inneriter += j_index_end - j_index_start;
389 /* Outer loop uses 41 flops */
392 /* Increment number of outer iterations */
395 /* Update outer/inner flops */
397 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*41 + inneriter*188);
400 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwBhamSh_GeomW4P1_F_c
401 * Electrostatics interaction: ReactionField
402 * VdW interaction: Buckingham
403 * Geometry: Water4-Particle
404 * Calculate force/pot: Force
407 nb_kernel_ElecRFCut_VdwBhamSh_GeomW4P1_F_c
408 (t_nblist * gmx_restrict nlist,
409 rvec * gmx_restrict xx,
410 rvec * gmx_restrict ff,
411 t_forcerec * gmx_restrict fr,
412 t_mdatoms * gmx_restrict mdatoms,
413 nb_kernel_data_t * gmx_restrict kernel_data,
414 t_nrnb * gmx_restrict nrnb)
416 int i_shift_offset,i_coord_offset,j_coord_offset;
417 int j_index_start,j_index_end;
418 int nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
419 real shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
420 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
421 real *shiftvec,*fshift,*x,*f;
423 real ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
425 real ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
427 real ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
429 real ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
431 real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
432 real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
433 real dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
434 real dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
435 real dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30,cexp1_30,cexp2_30;
436 real velec,felec,velecsum,facel,crf,krf,krf2;
439 real rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
448 jindex = nlist->jindex;
450 shiftidx = nlist->shift;
452 shiftvec = fr->shift_vec[0];
453 fshift = fr->fshift[0];
455 charge = mdatoms->chargeA;
459 nvdwtype = fr->ntype;
461 vdwtype = mdatoms->typeA;
463 /* Setup water-specific parameters */
464 inr = nlist->iinr[0];
465 iq1 = facel*charge[inr+1];
466 iq2 = facel*charge[inr+2];
467 iq3 = facel*charge[inr+3];
468 vdwioffset0 = 3*nvdwtype*vdwtype[inr+0];
470 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
471 rcutoff = fr->rcoulomb;
472 rcutoff2 = rcutoff*rcutoff;
474 sh_vdw_invrcut6 = fr->ic->sh_invrc6;
480 /* Start outer loop over neighborlists */
481 for(iidx=0; iidx<nri; iidx++)
483 /* Load shift vector for this list */
484 i_shift_offset = DIM*shiftidx[iidx];
485 shX = shiftvec[i_shift_offset+XX];
486 shY = shiftvec[i_shift_offset+YY];
487 shZ = shiftvec[i_shift_offset+ZZ];
489 /* Load limits for loop over neighbors */
490 j_index_start = jindex[iidx];
491 j_index_end = jindex[iidx+1];
493 /* Get outer coordinate index */
495 i_coord_offset = DIM*inr;
497 /* Load i particle coords and add shift vector */
498 ix0 = shX + x[i_coord_offset+DIM*0+XX];
499 iy0 = shY + x[i_coord_offset+DIM*0+YY];
500 iz0 = shZ + x[i_coord_offset+DIM*0+ZZ];
501 ix1 = shX + x[i_coord_offset+DIM*1+XX];
502 iy1 = shY + x[i_coord_offset+DIM*1+YY];
503 iz1 = shZ + x[i_coord_offset+DIM*1+ZZ];
504 ix2 = shX + x[i_coord_offset+DIM*2+XX];
505 iy2 = shY + x[i_coord_offset+DIM*2+YY];
506 iz2 = shZ + x[i_coord_offset+DIM*2+ZZ];
507 ix3 = shX + x[i_coord_offset+DIM*3+XX];
508 iy3 = shY + x[i_coord_offset+DIM*3+YY];
509 iz3 = shZ + x[i_coord_offset+DIM*3+ZZ];
524 /* Start inner kernel loop */
525 for(jidx=j_index_start; jidx<j_index_end; jidx++)
527 /* Get j neighbor index, and coordinate index */
529 j_coord_offset = DIM*jnr;
531 /* load j atom coordinates */
532 jx0 = x[j_coord_offset+DIM*0+XX];
533 jy0 = x[j_coord_offset+DIM*0+YY];
534 jz0 = x[j_coord_offset+DIM*0+ZZ];
536 /* Calculate displacement vector */
550 /* Calculate squared distance and things based on it */
551 rsq00 = dx00*dx00+dy00*dy00+dz00*dz00;
552 rsq10 = dx10*dx10+dy10*dy10+dz10*dz10;
553 rsq20 = dx20*dx20+dy20*dy20+dz20*dz20;
554 rsq30 = dx30*dx30+dy30*dy30+dz30*dz30;
556 rinv00 = gmx_invsqrt(rsq00);
557 rinv10 = gmx_invsqrt(rsq10);
558 rinv20 = gmx_invsqrt(rsq20);
559 rinv30 = gmx_invsqrt(rsq30);
561 rinvsq00 = rinv00*rinv00;
562 rinvsq10 = rinv10*rinv10;
563 rinvsq20 = rinv20*rinv20;
564 rinvsq30 = rinv30*rinv30;
566 /* Load parameters for j particles */
568 vdwjidx0 = 3*vdwtype[jnr+0];
570 /**************************
571 * CALCULATE INTERACTIONS *
572 **************************/
579 c6_00 = vdwparam[vdwioffset0+vdwjidx0];
580 cexp1_00 = vdwparam[vdwioffset0+vdwjidx0+1];
581 cexp2_00 = vdwparam[vdwioffset0+vdwjidx0+2];
583 /* BUCKINGHAM DISPERSION/REPULSION */
584 rinvsix = rinvsq00*rinvsq00*rinvsq00;
585 vvdw6 = c6_00*rinvsix;
587 vvdwexp = cexp1_00*exp(-br);
588 fvdw = (br*vvdwexp-vvdw6)*rinvsq00;
592 /* Calculate temporary vectorial force */
597 /* Update vectorial force */
601 f[j_coord_offset+DIM*0+XX] -= tx;
602 f[j_coord_offset+DIM*0+YY] -= ty;
603 f[j_coord_offset+DIM*0+ZZ] -= tz;
607 /**************************
608 * CALCULATE INTERACTIONS *
609 **************************/
616 /* REACTION-FIELD ELECTROSTATICS */
617 felec = qq10*(rinv10*rinvsq10-krf2);
621 /* Calculate temporary vectorial force */
626 /* Update vectorial force */
630 f[j_coord_offset+DIM*0+XX] -= tx;
631 f[j_coord_offset+DIM*0+YY] -= ty;
632 f[j_coord_offset+DIM*0+ZZ] -= tz;
636 /**************************
637 * CALCULATE INTERACTIONS *
638 **************************/
645 /* REACTION-FIELD ELECTROSTATICS */
646 felec = qq20*(rinv20*rinvsq20-krf2);
650 /* Calculate temporary vectorial force */
655 /* Update vectorial force */
659 f[j_coord_offset+DIM*0+XX] -= tx;
660 f[j_coord_offset+DIM*0+YY] -= ty;
661 f[j_coord_offset+DIM*0+ZZ] -= tz;
665 /**************************
666 * CALCULATE INTERACTIONS *
667 **************************/
674 /* REACTION-FIELD ELECTROSTATICS */
675 felec = qq30*(rinv30*rinvsq30-krf2);
679 /* Calculate temporary vectorial force */
684 /* Update vectorial force */
688 f[j_coord_offset+DIM*0+XX] -= tx;
689 f[j_coord_offset+DIM*0+YY] -= ty;
690 f[j_coord_offset+DIM*0+ZZ] -= tz;
694 /* Inner loop uses 139 flops */
696 /* End of innermost loop */
699 f[i_coord_offset+DIM*0+XX] += fix0;
700 f[i_coord_offset+DIM*0+YY] += fiy0;
701 f[i_coord_offset+DIM*0+ZZ] += fiz0;
705 f[i_coord_offset+DIM*1+XX] += fix1;
706 f[i_coord_offset+DIM*1+YY] += fiy1;
707 f[i_coord_offset+DIM*1+ZZ] += fiz1;
711 f[i_coord_offset+DIM*2+XX] += fix2;
712 f[i_coord_offset+DIM*2+YY] += fiy2;
713 f[i_coord_offset+DIM*2+ZZ] += fiz2;
717 f[i_coord_offset+DIM*3+XX] += fix3;
718 f[i_coord_offset+DIM*3+YY] += fiy3;
719 f[i_coord_offset+DIM*3+ZZ] += fiz3;
723 fshift[i_shift_offset+XX] += tx;
724 fshift[i_shift_offset+YY] += ty;
725 fshift[i_shift_offset+ZZ] += tz;
727 /* Increment number of inner iterations */
728 inneriter += j_index_end - j_index_start;
730 /* Outer loop uses 39 flops */
733 /* Increment number of outer iterations */
736 /* Update outer/inner flops */
738 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*39 + inneriter*139);