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_VdwBhamSw_GeomW3P1_VF_c
35 * Electrostatics interaction: ReactionField
36 * VdW interaction: Buckingham
37 * Geometry: Water3-Particle
38 * Calculate force/pot: PotentialAndForce
41 nb_kernel_ElecRFCut_VdwBhamSw_GeomW3P1_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 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
64 real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
65 real dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
66 real dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
67 real velec,felec,velecsum,facel,crf,krf,krf2;
70 real rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
73 real rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
80 jindex = nlist->jindex;
82 shiftidx = nlist->shift;
84 shiftvec = fr->shift_vec[0];
85 fshift = fr->fshift[0];
87 charge = mdatoms->chargeA;
93 vdwtype = mdatoms->typeA;
95 /* Setup water-specific parameters */
97 iq0 = facel*charge[inr+0];
98 iq1 = facel*charge[inr+1];
99 iq2 = facel*charge[inr+2];
100 vdwioffset0 = 3*nvdwtype*vdwtype[inr+0];
102 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
103 rcutoff = fr->rcoulomb;
104 rcutoff2 = rcutoff*rcutoff;
106 rswitch = fr->rvdw_switch;
107 /* Setup switch parameters */
109 swV3 = -10.0/(d*d*d);
110 swV4 = 15.0/(d*d*d*d);
111 swV5 = -6.0/(d*d*d*d*d);
112 swF2 = -30.0/(d*d*d);
113 swF3 = 60.0/(d*d*d*d);
114 swF4 = -30.0/(d*d*d*d*d);
119 /* Start outer loop over neighborlists */
120 for(iidx=0; iidx<nri; iidx++)
122 /* Load shift vector for this list */
123 i_shift_offset = DIM*shiftidx[iidx];
124 shX = shiftvec[i_shift_offset+XX];
125 shY = shiftvec[i_shift_offset+YY];
126 shZ = shiftvec[i_shift_offset+ZZ];
128 /* Load limits for loop over neighbors */
129 j_index_start = jindex[iidx];
130 j_index_end = jindex[iidx+1];
132 /* Get outer coordinate index */
134 i_coord_offset = DIM*inr;
136 /* Load i particle coords and add shift vector */
137 ix0 = shX + x[i_coord_offset+DIM*0+XX];
138 iy0 = shY + x[i_coord_offset+DIM*0+YY];
139 iz0 = shZ + x[i_coord_offset+DIM*0+ZZ];
140 ix1 = shX + x[i_coord_offset+DIM*1+XX];
141 iy1 = shY + x[i_coord_offset+DIM*1+YY];
142 iz1 = shZ + x[i_coord_offset+DIM*1+ZZ];
143 ix2 = shX + x[i_coord_offset+DIM*2+XX];
144 iy2 = shY + x[i_coord_offset+DIM*2+YY];
145 iz2 = shZ + x[i_coord_offset+DIM*2+ZZ];
157 /* Reset potential sums */
161 /* Start inner kernel loop */
162 for(jidx=j_index_start; jidx<j_index_end; jidx++)
164 /* Get j neighbor index, and coordinate index */
166 j_coord_offset = DIM*jnr;
168 /* load j atom coordinates */
169 jx0 = x[j_coord_offset+DIM*0+XX];
170 jy0 = x[j_coord_offset+DIM*0+YY];
171 jz0 = x[j_coord_offset+DIM*0+ZZ];
173 /* Calculate displacement vector */
184 /* Calculate squared distance and things based on it */
185 rsq00 = dx00*dx00+dy00*dy00+dz00*dz00;
186 rsq10 = dx10*dx10+dy10*dy10+dz10*dz10;
187 rsq20 = dx20*dx20+dy20*dy20+dz20*dz20;
189 rinv00 = gmx_invsqrt(rsq00);
190 rinv10 = gmx_invsqrt(rsq10);
191 rinv20 = gmx_invsqrt(rsq20);
193 rinvsq00 = rinv00*rinv00;
194 rinvsq10 = rinv10*rinv10;
195 rinvsq20 = rinv20*rinv20;
197 /* Load parameters for j particles */
199 vdwjidx0 = 3*vdwtype[jnr+0];
201 /**************************
202 * CALCULATE INTERACTIONS *
203 **************************/
211 c6_00 = vdwparam[vdwioffset0+vdwjidx0];
212 cexp1_00 = vdwparam[vdwioffset0+vdwjidx0+1];
213 cexp2_00 = vdwparam[vdwioffset0+vdwjidx0+2];
215 /* REACTION-FIELD ELECTROSTATICS */
216 velec = qq00*(rinv00+krf*rsq00-crf);
217 felec = qq00*(rinv00*rinvsq00-krf2);
219 /* BUCKINGHAM DISPERSION/REPULSION */
220 rinvsix = rinvsq00*rinvsq00*rinvsq00;
221 vvdw6 = c6_00*rinvsix;
223 vvdwexp = cexp1_00*exp(-br);
224 vvdw = vvdwexp - vvdw6*(1.0/6.0);
225 fvdw = (br*vvdwexp-vvdw6)*rinvsq00;
228 d = (d>0.0) ? d : 0.0;
230 sw = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
232 dsw = d2*(swF2+d*(swF3+d*swF4));
234 /* Evaluate switch function */
235 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
236 fvdw = fvdw*sw - rinv00*vvdw*dsw;
239 /* Update potential sums from outer loop */
245 /* Calculate temporary vectorial force */
250 /* Update vectorial force */
254 f[j_coord_offset+DIM*0+XX] -= tx;
255 f[j_coord_offset+DIM*0+YY] -= ty;
256 f[j_coord_offset+DIM*0+ZZ] -= tz;
260 /**************************
261 * CALCULATE INTERACTIONS *
262 **************************/
269 /* REACTION-FIELD ELECTROSTATICS */
270 velec = qq10*(rinv10+krf*rsq10-crf);
271 felec = qq10*(rinv10*rinvsq10-krf2);
273 /* Update potential sums from outer loop */
278 /* Calculate temporary vectorial force */
283 /* Update vectorial force */
287 f[j_coord_offset+DIM*0+XX] -= tx;
288 f[j_coord_offset+DIM*0+YY] -= ty;
289 f[j_coord_offset+DIM*0+ZZ] -= tz;
293 /**************************
294 * CALCULATE INTERACTIONS *
295 **************************/
302 /* REACTION-FIELD ELECTROSTATICS */
303 velec = qq20*(rinv20+krf*rsq20-crf);
304 felec = qq20*(rinv20*rinvsq20-krf2);
306 /* Update potential sums from outer loop */
311 /* Calculate temporary vectorial force */
316 /* Update vectorial force */
320 f[j_coord_offset+DIM*0+XX] -= tx;
321 f[j_coord_offset+DIM*0+YY] -= ty;
322 f[j_coord_offset+DIM*0+ZZ] -= tz;
326 /* Inner loop uses 153 flops */
328 /* End of innermost loop */
331 f[i_coord_offset+DIM*0+XX] += fix0;
332 f[i_coord_offset+DIM*0+YY] += fiy0;
333 f[i_coord_offset+DIM*0+ZZ] += fiz0;
337 f[i_coord_offset+DIM*1+XX] += fix1;
338 f[i_coord_offset+DIM*1+YY] += fiy1;
339 f[i_coord_offset+DIM*1+ZZ] += fiz1;
343 f[i_coord_offset+DIM*2+XX] += fix2;
344 f[i_coord_offset+DIM*2+YY] += fiy2;
345 f[i_coord_offset+DIM*2+ZZ] += fiz2;
349 fshift[i_shift_offset+XX] += tx;
350 fshift[i_shift_offset+YY] += ty;
351 fshift[i_shift_offset+ZZ] += tz;
354 /* Update potential energies */
355 kernel_data->energygrp_elec[ggid] += velecsum;
356 kernel_data->energygrp_vdw[ggid] += vvdwsum;
358 /* Increment number of inner iterations */
359 inneriter += j_index_end - j_index_start;
361 /* Outer loop uses 32 flops */
364 /* Increment number of outer iterations */
367 /* Update outer/inner flops */
369 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*32 + inneriter*153);
372 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwBhamSw_GeomW3P1_F_c
373 * Electrostatics interaction: ReactionField
374 * VdW interaction: Buckingham
375 * Geometry: Water3-Particle
376 * Calculate force/pot: Force
379 nb_kernel_ElecRFCut_VdwBhamSw_GeomW3P1_F_c
380 (t_nblist * gmx_restrict nlist,
381 rvec * gmx_restrict xx,
382 rvec * gmx_restrict ff,
383 t_forcerec * gmx_restrict fr,
384 t_mdatoms * gmx_restrict mdatoms,
385 nb_kernel_data_t * gmx_restrict kernel_data,
386 t_nrnb * gmx_restrict nrnb)
388 int i_shift_offset,i_coord_offset,j_coord_offset;
389 int j_index_start,j_index_end;
390 int nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
391 real shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
392 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
393 real *shiftvec,*fshift,*x,*f;
395 real ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
397 real ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
399 real ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
401 real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
402 real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
403 real dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
404 real dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
405 real velec,felec,velecsum,facel,crf,krf,krf2;
408 real rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
411 real rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
418 jindex = nlist->jindex;
420 shiftidx = nlist->shift;
422 shiftvec = fr->shift_vec[0];
423 fshift = fr->fshift[0];
425 charge = mdatoms->chargeA;
429 nvdwtype = fr->ntype;
431 vdwtype = mdatoms->typeA;
433 /* Setup water-specific parameters */
434 inr = nlist->iinr[0];
435 iq0 = facel*charge[inr+0];
436 iq1 = facel*charge[inr+1];
437 iq2 = facel*charge[inr+2];
438 vdwioffset0 = 3*nvdwtype*vdwtype[inr+0];
440 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
441 rcutoff = fr->rcoulomb;
442 rcutoff2 = rcutoff*rcutoff;
444 rswitch = fr->rvdw_switch;
445 /* Setup switch parameters */
447 swV3 = -10.0/(d*d*d);
448 swV4 = 15.0/(d*d*d*d);
449 swV5 = -6.0/(d*d*d*d*d);
450 swF2 = -30.0/(d*d*d);
451 swF3 = 60.0/(d*d*d*d);
452 swF4 = -30.0/(d*d*d*d*d);
457 /* Start outer loop over neighborlists */
458 for(iidx=0; iidx<nri; iidx++)
460 /* Load shift vector for this list */
461 i_shift_offset = DIM*shiftidx[iidx];
462 shX = shiftvec[i_shift_offset+XX];
463 shY = shiftvec[i_shift_offset+YY];
464 shZ = shiftvec[i_shift_offset+ZZ];
466 /* Load limits for loop over neighbors */
467 j_index_start = jindex[iidx];
468 j_index_end = jindex[iidx+1];
470 /* Get outer coordinate index */
472 i_coord_offset = DIM*inr;
474 /* Load i particle coords and add shift vector */
475 ix0 = shX + x[i_coord_offset+DIM*0+XX];
476 iy0 = shY + x[i_coord_offset+DIM*0+YY];
477 iz0 = shZ + x[i_coord_offset+DIM*0+ZZ];
478 ix1 = shX + x[i_coord_offset+DIM*1+XX];
479 iy1 = shY + x[i_coord_offset+DIM*1+YY];
480 iz1 = shZ + x[i_coord_offset+DIM*1+ZZ];
481 ix2 = shX + x[i_coord_offset+DIM*2+XX];
482 iy2 = shY + x[i_coord_offset+DIM*2+YY];
483 iz2 = shZ + x[i_coord_offset+DIM*2+ZZ];
495 /* Start inner kernel loop */
496 for(jidx=j_index_start; jidx<j_index_end; jidx++)
498 /* Get j neighbor index, and coordinate index */
500 j_coord_offset = DIM*jnr;
502 /* load j atom coordinates */
503 jx0 = x[j_coord_offset+DIM*0+XX];
504 jy0 = x[j_coord_offset+DIM*0+YY];
505 jz0 = x[j_coord_offset+DIM*0+ZZ];
507 /* Calculate displacement vector */
518 /* Calculate squared distance and things based on it */
519 rsq00 = dx00*dx00+dy00*dy00+dz00*dz00;
520 rsq10 = dx10*dx10+dy10*dy10+dz10*dz10;
521 rsq20 = dx20*dx20+dy20*dy20+dz20*dz20;
523 rinv00 = gmx_invsqrt(rsq00);
524 rinv10 = gmx_invsqrt(rsq10);
525 rinv20 = gmx_invsqrt(rsq20);
527 rinvsq00 = rinv00*rinv00;
528 rinvsq10 = rinv10*rinv10;
529 rinvsq20 = rinv20*rinv20;
531 /* Load parameters for j particles */
533 vdwjidx0 = 3*vdwtype[jnr+0];
535 /**************************
536 * CALCULATE INTERACTIONS *
537 **************************/
545 c6_00 = vdwparam[vdwioffset0+vdwjidx0];
546 cexp1_00 = vdwparam[vdwioffset0+vdwjidx0+1];
547 cexp2_00 = vdwparam[vdwioffset0+vdwjidx0+2];
549 /* REACTION-FIELD ELECTROSTATICS */
550 felec = qq00*(rinv00*rinvsq00-krf2);
552 /* BUCKINGHAM DISPERSION/REPULSION */
553 rinvsix = rinvsq00*rinvsq00*rinvsq00;
554 vvdw6 = c6_00*rinvsix;
556 vvdwexp = cexp1_00*exp(-br);
557 vvdw = vvdwexp - vvdw6*(1.0/6.0);
558 fvdw = (br*vvdwexp-vvdw6)*rinvsq00;
561 d = (d>0.0) ? d : 0.0;
563 sw = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
565 dsw = d2*(swF2+d*(swF3+d*swF4));
567 /* Evaluate switch function */
568 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
569 fvdw = fvdw*sw - rinv00*vvdw*dsw;
573 /* Calculate temporary vectorial force */
578 /* Update vectorial force */
582 f[j_coord_offset+DIM*0+XX] -= tx;
583 f[j_coord_offset+DIM*0+YY] -= ty;
584 f[j_coord_offset+DIM*0+ZZ] -= tz;
588 /**************************
589 * CALCULATE INTERACTIONS *
590 **************************/
597 /* REACTION-FIELD ELECTROSTATICS */
598 felec = qq10*(rinv10*rinvsq10-krf2);
602 /* Calculate temporary vectorial force */
607 /* Update vectorial force */
611 f[j_coord_offset+DIM*0+XX] -= tx;
612 f[j_coord_offset+DIM*0+YY] -= ty;
613 f[j_coord_offset+DIM*0+ZZ] -= tz;
617 /**************************
618 * CALCULATE INTERACTIONS *
619 **************************/
626 /* REACTION-FIELD ELECTROSTATICS */
627 felec = qq20*(rinv20*rinvsq20-krf2);
631 /* Calculate temporary vectorial force */
636 /* Update vectorial force */
640 f[j_coord_offset+DIM*0+XX] -= tx;
641 f[j_coord_offset+DIM*0+YY] -= ty;
642 f[j_coord_offset+DIM*0+ZZ] -= tz;
646 /* Inner loop uses 136 flops */
648 /* End of innermost loop */
651 f[i_coord_offset+DIM*0+XX] += fix0;
652 f[i_coord_offset+DIM*0+YY] += fiy0;
653 f[i_coord_offset+DIM*0+ZZ] += fiz0;
657 f[i_coord_offset+DIM*1+XX] += fix1;
658 f[i_coord_offset+DIM*1+YY] += fiy1;
659 f[i_coord_offset+DIM*1+ZZ] += fiz1;
663 f[i_coord_offset+DIM*2+XX] += fix2;
664 f[i_coord_offset+DIM*2+YY] += fiy2;
665 f[i_coord_offset+DIM*2+ZZ] += fiz2;
669 fshift[i_shift_offset+XX] += tx;
670 fshift[i_shift_offset+YY] += ty;
671 fshift[i_shift_offset+ZZ] += tz;
673 /* Increment number of inner iterations */
674 inneriter += j_index_end - j_index_start;
676 /* Outer loop uses 30 flops */
679 /* Increment number of outer iterations */
682 /* Update outer/inner flops */
684 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*30 + inneriter*136);