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36 * Note: this file was generated by the GROMACS c kernel generator.
42 #include "../nb_kernel.h"
43 #include "types/simple.h"
44 #include "gromacs/math/vec.h"
48 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwBhamSw_GeomW4P1_VF_c
49 * Electrostatics interaction: ReactionField
50 * VdW interaction: Buckingham
51 * Geometry: Water4-Particle
52 * Calculate force/pot: PotentialAndForce
55 nb_kernel_ElecRFCut_VdwBhamSw_GeomW4P1_VF_c
56 (t_nblist * gmx_restrict nlist,
57 rvec * gmx_restrict xx,
58 rvec * gmx_restrict ff,
59 t_forcerec * gmx_restrict fr,
60 t_mdatoms * gmx_restrict mdatoms,
61 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
62 t_nrnb * gmx_restrict nrnb)
64 int i_shift_offset,i_coord_offset,j_coord_offset;
65 int j_index_start,j_index_end;
66 int nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
67 real shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
68 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
69 real *shiftvec,*fshift,*x,*f;
71 real ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
73 real ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
75 real ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
77 real ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
79 real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
80 real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
81 real dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
82 real dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
83 real dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30,cexp1_30,cexp2_30;
84 real velec,felec,velecsum,facel,crf,krf,krf2;
87 real rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
90 real rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
97 jindex = nlist->jindex;
99 shiftidx = nlist->shift;
101 shiftvec = fr->shift_vec[0];
102 fshift = fr->fshift[0];
104 charge = mdatoms->chargeA;
108 nvdwtype = fr->ntype;
110 vdwtype = mdatoms->typeA;
112 /* Setup water-specific parameters */
113 inr = nlist->iinr[0];
114 iq1 = facel*charge[inr+1];
115 iq2 = facel*charge[inr+2];
116 iq3 = facel*charge[inr+3];
117 vdwioffset0 = 3*nvdwtype*vdwtype[inr+0];
119 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
120 rcutoff = fr->rcoulomb;
121 rcutoff2 = rcutoff*rcutoff;
123 rswitch = fr->rvdw_switch;
124 /* Setup switch parameters */
126 swV3 = -10.0/(d*d*d);
127 swV4 = 15.0/(d*d*d*d);
128 swV5 = -6.0/(d*d*d*d*d);
129 swF2 = -30.0/(d*d*d);
130 swF3 = 60.0/(d*d*d*d);
131 swF4 = -30.0/(d*d*d*d*d);
136 /* Start outer loop over neighborlists */
137 for(iidx=0; iidx<nri; iidx++)
139 /* Load shift vector for this list */
140 i_shift_offset = DIM*shiftidx[iidx];
141 shX = shiftvec[i_shift_offset+XX];
142 shY = shiftvec[i_shift_offset+YY];
143 shZ = shiftvec[i_shift_offset+ZZ];
145 /* Load limits for loop over neighbors */
146 j_index_start = jindex[iidx];
147 j_index_end = jindex[iidx+1];
149 /* Get outer coordinate index */
151 i_coord_offset = DIM*inr;
153 /* Load i particle coords and add shift vector */
154 ix0 = shX + x[i_coord_offset+DIM*0+XX];
155 iy0 = shY + x[i_coord_offset+DIM*0+YY];
156 iz0 = shZ + x[i_coord_offset+DIM*0+ZZ];
157 ix1 = shX + x[i_coord_offset+DIM*1+XX];
158 iy1 = shY + x[i_coord_offset+DIM*1+YY];
159 iz1 = shZ + x[i_coord_offset+DIM*1+ZZ];
160 ix2 = shX + x[i_coord_offset+DIM*2+XX];
161 iy2 = shY + x[i_coord_offset+DIM*2+YY];
162 iz2 = shZ + x[i_coord_offset+DIM*2+ZZ];
163 ix3 = shX + x[i_coord_offset+DIM*3+XX];
164 iy3 = shY + x[i_coord_offset+DIM*3+YY];
165 iz3 = shZ + x[i_coord_offset+DIM*3+ZZ];
180 /* Reset potential sums */
184 /* Start inner kernel loop */
185 for(jidx=j_index_start; jidx<j_index_end; jidx++)
187 /* Get j neighbor index, and coordinate index */
189 j_coord_offset = DIM*jnr;
191 /* load j atom coordinates */
192 jx0 = x[j_coord_offset+DIM*0+XX];
193 jy0 = x[j_coord_offset+DIM*0+YY];
194 jz0 = x[j_coord_offset+DIM*0+ZZ];
196 /* Calculate displacement vector */
210 /* Calculate squared distance and things based on it */
211 rsq00 = dx00*dx00+dy00*dy00+dz00*dz00;
212 rsq10 = dx10*dx10+dy10*dy10+dz10*dz10;
213 rsq20 = dx20*dx20+dy20*dy20+dz20*dz20;
214 rsq30 = dx30*dx30+dy30*dy30+dz30*dz30;
216 rinv00 = gmx_invsqrt(rsq00);
217 rinv10 = gmx_invsqrt(rsq10);
218 rinv20 = gmx_invsqrt(rsq20);
219 rinv30 = gmx_invsqrt(rsq30);
221 rinvsq00 = rinv00*rinv00;
222 rinvsq10 = rinv10*rinv10;
223 rinvsq20 = rinv20*rinv20;
224 rinvsq30 = rinv30*rinv30;
226 /* Load parameters for j particles */
228 vdwjidx0 = 3*vdwtype[jnr+0];
230 /**************************
231 * CALCULATE INTERACTIONS *
232 **************************/
239 c6_00 = vdwparam[vdwioffset0+vdwjidx0];
240 cexp1_00 = vdwparam[vdwioffset0+vdwjidx0+1];
241 cexp2_00 = vdwparam[vdwioffset0+vdwjidx0+2];
243 /* BUCKINGHAM DISPERSION/REPULSION */
244 rinvsix = rinvsq00*rinvsq00*rinvsq00;
245 vvdw6 = c6_00*rinvsix;
247 vvdwexp = cexp1_00*exp(-br);
248 vvdw = vvdwexp - vvdw6*(1.0/6.0);
249 fvdw = (br*vvdwexp-vvdw6)*rinvsq00;
252 d = (d>0.0) ? d : 0.0;
254 sw = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
256 dsw = d2*(swF2+d*(swF3+d*swF4));
258 /* Evaluate switch function */
259 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
260 fvdw = fvdw*sw - rinv00*vvdw*dsw;
263 /* Update potential sums from outer loop */
268 /* Calculate temporary vectorial force */
273 /* Update vectorial force */
277 f[j_coord_offset+DIM*0+XX] -= tx;
278 f[j_coord_offset+DIM*0+YY] -= ty;
279 f[j_coord_offset+DIM*0+ZZ] -= tz;
283 /**************************
284 * CALCULATE INTERACTIONS *
285 **************************/
292 /* REACTION-FIELD ELECTROSTATICS */
293 velec = qq10*(rinv10+krf*rsq10-crf);
294 felec = qq10*(rinv10*rinvsq10-krf2);
296 /* Update potential sums from outer loop */
301 /* Calculate temporary vectorial force */
306 /* Update vectorial force */
310 f[j_coord_offset+DIM*0+XX] -= tx;
311 f[j_coord_offset+DIM*0+YY] -= ty;
312 f[j_coord_offset+DIM*0+ZZ] -= tz;
316 /**************************
317 * CALCULATE INTERACTIONS *
318 **************************/
325 /* REACTION-FIELD ELECTROSTATICS */
326 velec = qq20*(rinv20+krf*rsq20-crf);
327 felec = qq20*(rinv20*rinvsq20-krf2);
329 /* Update potential sums from outer loop */
334 /* Calculate temporary vectorial force */
339 /* Update vectorial force */
343 f[j_coord_offset+DIM*0+XX] -= tx;
344 f[j_coord_offset+DIM*0+YY] -= ty;
345 f[j_coord_offset+DIM*0+ZZ] -= tz;
349 /**************************
350 * CALCULATE INTERACTIONS *
351 **************************/
358 /* REACTION-FIELD ELECTROSTATICS */
359 velec = qq30*(rinv30+krf*rsq30-crf);
360 felec = qq30*(rinv30*rinvsq30-krf2);
362 /* Update potential sums from outer loop */
367 /* Calculate temporary vectorial force */
372 /* Update vectorial force */
376 f[j_coord_offset+DIM*0+XX] -= tx;
377 f[j_coord_offset+DIM*0+YY] -= ty;
378 f[j_coord_offset+DIM*0+ZZ] -= tz;
382 /* Inner loop uses 175 flops */
384 /* End of innermost loop */
387 f[i_coord_offset+DIM*0+XX] += fix0;
388 f[i_coord_offset+DIM*0+YY] += fiy0;
389 f[i_coord_offset+DIM*0+ZZ] += fiz0;
393 f[i_coord_offset+DIM*1+XX] += fix1;
394 f[i_coord_offset+DIM*1+YY] += fiy1;
395 f[i_coord_offset+DIM*1+ZZ] += fiz1;
399 f[i_coord_offset+DIM*2+XX] += fix2;
400 f[i_coord_offset+DIM*2+YY] += fiy2;
401 f[i_coord_offset+DIM*2+ZZ] += fiz2;
405 f[i_coord_offset+DIM*3+XX] += fix3;
406 f[i_coord_offset+DIM*3+YY] += fiy3;
407 f[i_coord_offset+DIM*3+ZZ] += fiz3;
411 fshift[i_shift_offset+XX] += tx;
412 fshift[i_shift_offset+YY] += ty;
413 fshift[i_shift_offset+ZZ] += tz;
416 /* Update potential energies */
417 kernel_data->energygrp_elec[ggid] += velecsum;
418 kernel_data->energygrp_vdw[ggid] += vvdwsum;
420 /* Increment number of inner iterations */
421 inneriter += j_index_end - j_index_start;
423 /* Outer loop uses 41 flops */
426 /* Increment number of outer iterations */
429 /* Update outer/inner flops */
431 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*41 + inneriter*175);
434 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwBhamSw_GeomW4P1_F_c
435 * Electrostatics interaction: ReactionField
436 * VdW interaction: Buckingham
437 * Geometry: Water4-Particle
438 * Calculate force/pot: Force
441 nb_kernel_ElecRFCut_VdwBhamSw_GeomW4P1_F_c
442 (t_nblist * gmx_restrict nlist,
443 rvec * gmx_restrict xx,
444 rvec * gmx_restrict ff,
445 t_forcerec * gmx_restrict fr,
446 t_mdatoms * gmx_restrict mdatoms,
447 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
448 t_nrnb * gmx_restrict nrnb)
450 int i_shift_offset,i_coord_offset,j_coord_offset;
451 int j_index_start,j_index_end;
452 int nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
453 real shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
454 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
455 real *shiftvec,*fshift,*x,*f;
457 real ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
459 real ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
461 real ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
463 real ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
465 real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
466 real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
467 real dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
468 real dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
469 real dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30,cexp1_30,cexp2_30;
470 real velec,felec,velecsum,facel,crf,krf,krf2;
473 real rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
476 real rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
483 jindex = nlist->jindex;
485 shiftidx = nlist->shift;
487 shiftvec = fr->shift_vec[0];
488 fshift = fr->fshift[0];
490 charge = mdatoms->chargeA;
494 nvdwtype = fr->ntype;
496 vdwtype = mdatoms->typeA;
498 /* Setup water-specific parameters */
499 inr = nlist->iinr[0];
500 iq1 = facel*charge[inr+1];
501 iq2 = facel*charge[inr+2];
502 iq3 = facel*charge[inr+3];
503 vdwioffset0 = 3*nvdwtype*vdwtype[inr+0];
505 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
506 rcutoff = fr->rcoulomb;
507 rcutoff2 = rcutoff*rcutoff;
509 rswitch = fr->rvdw_switch;
510 /* Setup switch parameters */
512 swV3 = -10.0/(d*d*d);
513 swV4 = 15.0/(d*d*d*d);
514 swV5 = -6.0/(d*d*d*d*d);
515 swF2 = -30.0/(d*d*d);
516 swF3 = 60.0/(d*d*d*d);
517 swF4 = -30.0/(d*d*d*d*d);
522 /* Start outer loop over neighborlists */
523 for(iidx=0; iidx<nri; iidx++)
525 /* Load shift vector for this list */
526 i_shift_offset = DIM*shiftidx[iidx];
527 shX = shiftvec[i_shift_offset+XX];
528 shY = shiftvec[i_shift_offset+YY];
529 shZ = shiftvec[i_shift_offset+ZZ];
531 /* Load limits for loop over neighbors */
532 j_index_start = jindex[iidx];
533 j_index_end = jindex[iidx+1];
535 /* Get outer coordinate index */
537 i_coord_offset = DIM*inr;
539 /* Load i particle coords and add shift vector */
540 ix0 = shX + x[i_coord_offset+DIM*0+XX];
541 iy0 = shY + x[i_coord_offset+DIM*0+YY];
542 iz0 = shZ + x[i_coord_offset+DIM*0+ZZ];
543 ix1 = shX + x[i_coord_offset+DIM*1+XX];
544 iy1 = shY + x[i_coord_offset+DIM*1+YY];
545 iz1 = shZ + x[i_coord_offset+DIM*1+ZZ];
546 ix2 = shX + x[i_coord_offset+DIM*2+XX];
547 iy2 = shY + x[i_coord_offset+DIM*2+YY];
548 iz2 = shZ + x[i_coord_offset+DIM*2+ZZ];
549 ix3 = shX + x[i_coord_offset+DIM*3+XX];
550 iy3 = shY + x[i_coord_offset+DIM*3+YY];
551 iz3 = shZ + x[i_coord_offset+DIM*3+ZZ];
566 /* Start inner kernel loop */
567 for(jidx=j_index_start; jidx<j_index_end; jidx++)
569 /* Get j neighbor index, and coordinate index */
571 j_coord_offset = DIM*jnr;
573 /* load j atom coordinates */
574 jx0 = x[j_coord_offset+DIM*0+XX];
575 jy0 = x[j_coord_offset+DIM*0+YY];
576 jz0 = x[j_coord_offset+DIM*0+ZZ];
578 /* Calculate displacement vector */
592 /* Calculate squared distance and things based on it */
593 rsq00 = dx00*dx00+dy00*dy00+dz00*dz00;
594 rsq10 = dx10*dx10+dy10*dy10+dz10*dz10;
595 rsq20 = dx20*dx20+dy20*dy20+dz20*dz20;
596 rsq30 = dx30*dx30+dy30*dy30+dz30*dz30;
598 rinv00 = gmx_invsqrt(rsq00);
599 rinv10 = gmx_invsqrt(rsq10);
600 rinv20 = gmx_invsqrt(rsq20);
601 rinv30 = gmx_invsqrt(rsq30);
603 rinvsq00 = rinv00*rinv00;
604 rinvsq10 = rinv10*rinv10;
605 rinvsq20 = rinv20*rinv20;
606 rinvsq30 = rinv30*rinv30;
608 /* Load parameters for j particles */
610 vdwjidx0 = 3*vdwtype[jnr+0];
612 /**************************
613 * CALCULATE INTERACTIONS *
614 **************************/
621 c6_00 = vdwparam[vdwioffset0+vdwjidx0];
622 cexp1_00 = vdwparam[vdwioffset0+vdwjidx0+1];
623 cexp2_00 = vdwparam[vdwioffset0+vdwjidx0+2];
625 /* BUCKINGHAM DISPERSION/REPULSION */
626 rinvsix = rinvsq00*rinvsq00*rinvsq00;
627 vvdw6 = c6_00*rinvsix;
629 vvdwexp = cexp1_00*exp(-br);
630 vvdw = vvdwexp - vvdw6*(1.0/6.0);
631 fvdw = (br*vvdwexp-vvdw6)*rinvsq00;
634 d = (d>0.0) ? d : 0.0;
636 sw = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
638 dsw = d2*(swF2+d*(swF3+d*swF4));
640 /* Evaluate switch function */
641 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
642 fvdw = fvdw*sw - rinv00*vvdw*dsw;
646 /* Calculate temporary vectorial force */
651 /* Update vectorial force */
655 f[j_coord_offset+DIM*0+XX] -= tx;
656 f[j_coord_offset+DIM*0+YY] -= ty;
657 f[j_coord_offset+DIM*0+ZZ] -= tz;
661 /**************************
662 * CALCULATE INTERACTIONS *
663 **************************/
670 /* REACTION-FIELD ELECTROSTATICS */
671 felec = qq10*(rinv10*rinvsq10-krf2);
675 /* Calculate temporary vectorial force */
680 /* Update vectorial force */
684 f[j_coord_offset+DIM*0+XX] -= tx;
685 f[j_coord_offset+DIM*0+YY] -= ty;
686 f[j_coord_offset+DIM*0+ZZ] -= tz;
690 /**************************
691 * CALCULATE INTERACTIONS *
692 **************************/
699 /* REACTION-FIELD ELECTROSTATICS */
700 felec = qq20*(rinv20*rinvsq20-krf2);
704 /* Calculate temporary vectorial force */
709 /* Update vectorial force */
713 f[j_coord_offset+DIM*0+XX] -= tx;
714 f[j_coord_offset+DIM*0+YY] -= ty;
715 f[j_coord_offset+DIM*0+ZZ] -= tz;
719 /**************************
720 * CALCULATE INTERACTIONS *
721 **************************/
728 /* REACTION-FIELD ELECTROSTATICS */
729 felec = qq30*(rinv30*rinvsq30-krf2);
733 /* Calculate temporary vectorial force */
738 /* Update vectorial force */
742 f[j_coord_offset+DIM*0+XX] -= tx;
743 f[j_coord_offset+DIM*0+YY] -= ty;
744 f[j_coord_offset+DIM*0+ZZ] -= tz;
748 /* Inner loop uses 158 flops */
750 /* End of innermost loop */
753 f[i_coord_offset+DIM*0+XX] += fix0;
754 f[i_coord_offset+DIM*0+YY] += fiy0;
755 f[i_coord_offset+DIM*0+ZZ] += fiz0;
759 f[i_coord_offset+DIM*1+XX] += fix1;
760 f[i_coord_offset+DIM*1+YY] += fiy1;
761 f[i_coord_offset+DIM*1+ZZ] += fiz1;
765 f[i_coord_offset+DIM*2+XX] += fix2;
766 f[i_coord_offset+DIM*2+YY] += fiy2;
767 f[i_coord_offset+DIM*2+ZZ] += fiz2;
771 f[i_coord_offset+DIM*3+XX] += fix3;
772 f[i_coord_offset+DIM*3+YY] += fiy3;
773 f[i_coord_offset+DIM*3+ZZ] += fiz3;
777 fshift[i_shift_offset+XX] += tx;
778 fshift[i_shift_offset+YY] += ty;
779 fshift[i_shift_offset+ZZ] += tz;
781 /* Increment number of inner iterations */
782 inneriter += j_index_end - j_index_start;
784 /* Outer loop uses 39 flops */
787 /* Increment number of outer iterations */
790 /* Update outer/inner flops */
792 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*39 + inneriter*158);