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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_ElecEw_VdwBham_GeomW4P1_VF_c
49 * Electrostatics interaction: Ewald
50 * VdW interaction: Buckingham
51 * Geometry: Water4-Particle
52 * Calculate force/pot: PotentialAndForce
55 nb_kernel_ElecEw_VdwBham_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;
91 real ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
99 jindex = nlist->jindex;
101 shiftidx = nlist->shift;
103 shiftvec = fr->shift_vec[0];
104 fshift = fr->fshift[0];
106 charge = mdatoms->chargeA;
107 nvdwtype = fr->ntype;
109 vdwtype = mdatoms->typeA;
111 sh_ewald = fr->ic->sh_ewald;
112 ewtab = fr->ic->tabq_coul_FDV0;
113 ewtabscale = fr->ic->tabq_scale;
114 ewtabhalfspace = 0.5/ewtabscale;
116 /* Setup water-specific parameters */
117 inr = nlist->iinr[0];
118 iq1 = facel*charge[inr+1];
119 iq2 = facel*charge[inr+2];
120 iq3 = facel*charge[inr+3];
121 vdwioffset0 = 3*nvdwtype*vdwtype[inr+0];
126 /* Start outer loop over neighborlists */
127 for(iidx=0; iidx<nri; iidx++)
129 /* Load shift vector for this list */
130 i_shift_offset = DIM*shiftidx[iidx];
131 shX = shiftvec[i_shift_offset+XX];
132 shY = shiftvec[i_shift_offset+YY];
133 shZ = shiftvec[i_shift_offset+ZZ];
135 /* Load limits for loop over neighbors */
136 j_index_start = jindex[iidx];
137 j_index_end = jindex[iidx+1];
139 /* Get outer coordinate index */
141 i_coord_offset = DIM*inr;
143 /* Load i particle coords and add shift vector */
144 ix0 = shX + x[i_coord_offset+DIM*0+XX];
145 iy0 = shY + x[i_coord_offset+DIM*0+YY];
146 iz0 = shZ + x[i_coord_offset+DIM*0+ZZ];
147 ix1 = shX + x[i_coord_offset+DIM*1+XX];
148 iy1 = shY + x[i_coord_offset+DIM*1+YY];
149 iz1 = shZ + x[i_coord_offset+DIM*1+ZZ];
150 ix2 = shX + x[i_coord_offset+DIM*2+XX];
151 iy2 = shY + x[i_coord_offset+DIM*2+YY];
152 iz2 = shZ + x[i_coord_offset+DIM*2+ZZ];
153 ix3 = shX + x[i_coord_offset+DIM*3+XX];
154 iy3 = shY + x[i_coord_offset+DIM*3+YY];
155 iz3 = shZ + x[i_coord_offset+DIM*3+ZZ];
170 /* Reset potential sums */
174 /* Start inner kernel loop */
175 for(jidx=j_index_start; jidx<j_index_end; jidx++)
177 /* Get j neighbor index, and coordinate index */
179 j_coord_offset = DIM*jnr;
181 /* load j atom coordinates */
182 jx0 = x[j_coord_offset+DIM*0+XX];
183 jy0 = x[j_coord_offset+DIM*0+YY];
184 jz0 = x[j_coord_offset+DIM*0+ZZ];
186 /* Calculate displacement vector */
200 /* Calculate squared distance and things based on it */
201 rsq00 = dx00*dx00+dy00*dy00+dz00*dz00;
202 rsq10 = dx10*dx10+dy10*dy10+dz10*dz10;
203 rsq20 = dx20*dx20+dy20*dy20+dz20*dz20;
204 rsq30 = dx30*dx30+dy30*dy30+dz30*dz30;
206 rinv00 = gmx_invsqrt(rsq00);
207 rinv10 = gmx_invsqrt(rsq10);
208 rinv20 = gmx_invsqrt(rsq20);
209 rinv30 = gmx_invsqrt(rsq30);
211 rinvsq00 = rinv00*rinv00;
212 rinvsq10 = rinv10*rinv10;
213 rinvsq20 = rinv20*rinv20;
214 rinvsq30 = rinv30*rinv30;
216 /* Load parameters for j particles */
218 vdwjidx0 = 3*vdwtype[jnr+0];
220 /**************************
221 * CALCULATE INTERACTIONS *
222 **************************/
226 c6_00 = vdwparam[vdwioffset0+vdwjidx0];
227 cexp1_00 = vdwparam[vdwioffset0+vdwjidx0+1];
228 cexp2_00 = vdwparam[vdwioffset0+vdwjidx0+2];
230 /* BUCKINGHAM DISPERSION/REPULSION */
231 rinvsix = rinvsq00*rinvsq00*rinvsq00;
232 vvdw6 = c6_00*rinvsix;
234 vvdwexp = cexp1_00*exp(-br);
235 vvdw = vvdwexp - vvdw6*(1.0/6.0);
236 fvdw = (br*vvdwexp-vvdw6)*rinvsq00;
238 /* Update potential sums from outer loop */
243 /* Calculate temporary vectorial force */
248 /* Update vectorial force */
252 f[j_coord_offset+DIM*0+XX] -= tx;
253 f[j_coord_offset+DIM*0+YY] -= ty;
254 f[j_coord_offset+DIM*0+ZZ] -= tz;
256 /**************************
257 * CALCULATE INTERACTIONS *
258 **************************/
264 /* EWALD ELECTROSTATICS */
266 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
267 ewrt = r10*ewtabscale;
271 felec = ewtab[ewitab]+eweps*ewtab[ewitab+1];
272 velec = qq10*(rinv10-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
273 felec = qq10*rinv10*(rinvsq10-felec);
275 /* Update potential sums from outer loop */
280 /* Calculate temporary vectorial force */
285 /* Update vectorial force */
289 f[j_coord_offset+DIM*0+XX] -= tx;
290 f[j_coord_offset+DIM*0+YY] -= ty;
291 f[j_coord_offset+DIM*0+ZZ] -= tz;
293 /**************************
294 * CALCULATE INTERACTIONS *
295 **************************/
301 /* EWALD ELECTROSTATICS */
303 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
304 ewrt = r20*ewtabscale;
308 felec = ewtab[ewitab]+eweps*ewtab[ewitab+1];
309 velec = qq20*(rinv20-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
310 felec = qq20*rinv20*(rinvsq20-felec);
312 /* Update potential sums from outer loop */
317 /* Calculate temporary vectorial force */
322 /* Update vectorial force */
326 f[j_coord_offset+DIM*0+XX] -= tx;
327 f[j_coord_offset+DIM*0+YY] -= ty;
328 f[j_coord_offset+DIM*0+ZZ] -= tz;
330 /**************************
331 * CALCULATE INTERACTIONS *
332 **************************/
338 /* EWALD ELECTROSTATICS */
340 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
341 ewrt = r30*ewtabscale;
345 felec = ewtab[ewitab]+eweps*ewtab[ewitab+1];
346 velec = qq30*(rinv30-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
347 felec = qq30*rinv30*(rinvsq30-felec);
349 /* Update potential sums from outer loop */
354 /* Calculate temporary vectorial force */
359 /* Update vectorial force */
363 f[j_coord_offset+DIM*0+XX] -= tx;
364 f[j_coord_offset+DIM*0+YY] -= ty;
365 f[j_coord_offset+DIM*0+ZZ] -= tz;
367 /* Inner loop uses 184 flops */
369 /* End of innermost loop */
372 f[i_coord_offset+DIM*0+XX] += fix0;
373 f[i_coord_offset+DIM*0+YY] += fiy0;
374 f[i_coord_offset+DIM*0+ZZ] += fiz0;
378 f[i_coord_offset+DIM*1+XX] += fix1;
379 f[i_coord_offset+DIM*1+YY] += fiy1;
380 f[i_coord_offset+DIM*1+ZZ] += fiz1;
384 f[i_coord_offset+DIM*2+XX] += fix2;
385 f[i_coord_offset+DIM*2+YY] += fiy2;
386 f[i_coord_offset+DIM*2+ZZ] += fiz2;
390 f[i_coord_offset+DIM*3+XX] += fix3;
391 f[i_coord_offset+DIM*3+YY] += fiy3;
392 f[i_coord_offset+DIM*3+ZZ] += fiz3;
396 fshift[i_shift_offset+XX] += tx;
397 fshift[i_shift_offset+YY] += ty;
398 fshift[i_shift_offset+ZZ] += tz;
401 /* Update potential energies */
402 kernel_data->energygrp_elec[ggid] += velecsum;
403 kernel_data->energygrp_vdw[ggid] += vvdwsum;
405 /* Increment number of inner iterations */
406 inneriter += j_index_end - j_index_start;
408 /* Outer loop uses 41 flops */
411 /* Increment number of outer iterations */
414 /* Update outer/inner flops */
416 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*41 + inneriter*184);
419 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwBham_GeomW4P1_F_c
420 * Electrostatics interaction: Ewald
421 * VdW interaction: Buckingham
422 * Geometry: Water4-Particle
423 * Calculate force/pot: Force
426 nb_kernel_ElecEw_VdwBham_GeomW4P1_F_c
427 (t_nblist * gmx_restrict nlist,
428 rvec * gmx_restrict xx,
429 rvec * gmx_restrict ff,
430 t_forcerec * gmx_restrict fr,
431 t_mdatoms * gmx_restrict mdatoms,
432 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
433 t_nrnb * gmx_restrict nrnb)
435 int i_shift_offset,i_coord_offset,j_coord_offset;
436 int j_index_start,j_index_end;
437 int nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
438 real shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
439 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
440 real *shiftvec,*fshift,*x,*f;
442 real ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
444 real ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
446 real ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
448 real ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
450 real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
451 real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
452 real dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
453 real dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
454 real dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30,cexp1_30,cexp2_30;
455 real velec,felec,velecsum,facel,crf,krf,krf2;
458 real rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
462 real ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
470 jindex = nlist->jindex;
472 shiftidx = nlist->shift;
474 shiftvec = fr->shift_vec[0];
475 fshift = fr->fshift[0];
477 charge = mdatoms->chargeA;
478 nvdwtype = fr->ntype;
480 vdwtype = mdatoms->typeA;
482 sh_ewald = fr->ic->sh_ewald;
483 ewtab = fr->ic->tabq_coul_F;
484 ewtabscale = fr->ic->tabq_scale;
485 ewtabhalfspace = 0.5/ewtabscale;
487 /* Setup water-specific parameters */
488 inr = nlist->iinr[0];
489 iq1 = facel*charge[inr+1];
490 iq2 = facel*charge[inr+2];
491 iq3 = facel*charge[inr+3];
492 vdwioffset0 = 3*nvdwtype*vdwtype[inr+0];
497 /* Start outer loop over neighborlists */
498 for(iidx=0; iidx<nri; iidx++)
500 /* Load shift vector for this list */
501 i_shift_offset = DIM*shiftidx[iidx];
502 shX = shiftvec[i_shift_offset+XX];
503 shY = shiftvec[i_shift_offset+YY];
504 shZ = shiftvec[i_shift_offset+ZZ];
506 /* Load limits for loop over neighbors */
507 j_index_start = jindex[iidx];
508 j_index_end = jindex[iidx+1];
510 /* Get outer coordinate index */
512 i_coord_offset = DIM*inr;
514 /* Load i particle coords and add shift vector */
515 ix0 = shX + x[i_coord_offset+DIM*0+XX];
516 iy0 = shY + x[i_coord_offset+DIM*0+YY];
517 iz0 = shZ + x[i_coord_offset+DIM*0+ZZ];
518 ix1 = shX + x[i_coord_offset+DIM*1+XX];
519 iy1 = shY + x[i_coord_offset+DIM*1+YY];
520 iz1 = shZ + x[i_coord_offset+DIM*1+ZZ];
521 ix2 = shX + x[i_coord_offset+DIM*2+XX];
522 iy2 = shY + x[i_coord_offset+DIM*2+YY];
523 iz2 = shZ + x[i_coord_offset+DIM*2+ZZ];
524 ix3 = shX + x[i_coord_offset+DIM*3+XX];
525 iy3 = shY + x[i_coord_offset+DIM*3+YY];
526 iz3 = shZ + x[i_coord_offset+DIM*3+ZZ];
541 /* Start inner kernel loop */
542 for(jidx=j_index_start; jidx<j_index_end; jidx++)
544 /* Get j neighbor index, and coordinate index */
546 j_coord_offset = DIM*jnr;
548 /* load j atom coordinates */
549 jx0 = x[j_coord_offset+DIM*0+XX];
550 jy0 = x[j_coord_offset+DIM*0+YY];
551 jz0 = x[j_coord_offset+DIM*0+ZZ];
553 /* Calculate displacement vector */
567 /* Calculate squared distance and things based on it */
568 rsq00 = dx00*dx00+dy00*dy00+dz00*dz00;
569 rsq10 = dx10*dx10+dy10*dy10+dz10*dz10;
570 rsq20 = dx20*dx20+dy20*dy20+dz20*dz20;
571 rsq30 = dx30*dx30+dy30*dy30+dz30*dz30;
573 rinv00 = gmx_invsqrt(rsq00);
574 rinv10 = gmx_invsqrt(rsq10);
575 rinv20 = gmx_invsqrt(rsq20);
576 rinv30 = gmx_invsqrt(rsq30);
578 rinvsq00 = rinv00*rinv00;
579 rinvsq10 = rinv10*rinv10;
580 rinvsq20 = rinv20*rinv20;
581 rinvsq30 = rinv30*rinv30;
583 /* Load parameters for j particles */
585 vdwjidx0 = 3*vdwtype[jnr+0];
587 /**************************
588 * CALCULATE INTERACTIONS *
589 **************************/
593 c6_00 = vdwparam[vdwioffset0+vdwjidx0];
594 cexp1_00 = vdwparam[vdwioffset0+vdwjidx0+1];
595 cexp2_00 = vdwparam[vdwioffset0+vdwjidx0+2];
597 /* BUCKINGHAM DISPERSION/REPULSION */
598 rinvsix = rinvsq00*rinvsq00*rinvsq00;
599 vvdw6 = c6_00*rinvsix;
601 vvdwexp = cexp1_00*exp(-br);
602 fvdw = (br*vvdwexp-vvdw6)*rinvsq00;
606 /* Calculate temporary vectorial force */
611 /* Update vectorial force */
615 f[j_coord_offset+DIM*0+XX] -= tx;
616 f[j_coord_offset+DIM*0+YY] -= ty;
617 f[j_coord_offset+DIM*0+ZZ] -= tz;
619 /**************************
620 * CALCULATE INTERACTIONS *
621 **************************/
627 /* EWALD ELECTROSTATICS */
629 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
630 ewrt = r10*ewtabscale;
633 felec = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
634 felec = qq10*rinv10*(rinvsq10-felec);
638 /* Calculate temporary vectorial force */
643 /* Update vectorial force */
647 f[j_coord_offset+DIM*0+XX] -= tx;
648 f[j_coord_offset+DIM*0+YY] -= ty;
649 f[j_coord_offset+DIM*0+ZZ] -= tz;
651 /**************************
652 * CALCULATE INTERACTIONS *
653 **************************/
659 /* EWALD ELECTROSTATICS */
661 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
662 ewrt = r20*ewtabscale;
665 felec = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
666 felec = qq20*rinv20*(rinvsq20-felec);
670 /* Calculate temporary vectorial force */
675 /* Update vectorial force */
679 f[j_coord_offset+DIM*0+XX] -= tx;
680 f[j_coord_offset+DIM*0+YY] -= ty;
681 f[j_coord_offset+DIM*0+ZZ] -= tz;
683 /**************************
684 * CALCULATE INTERACTIONS *
685 **************************/
691 /* EWALD ELECTROSTATICS */
693 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
694 ewrt = r30*ewtabscale;
697 felec = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
698 felec = qq30*rinv30*(rinvsq30-felec);
702 /* Calculate temporary vectorial force */
707 /* Update vectorial force */
711 f[j_coord_offset+DIM*0+XX] -= tx;
712 f[j_coord_offset+DIM*0+YY] -= ty;
713 f[j_coord_offset+DIM*0+ZZ] -= tz;
715 /* Inner loop uses 160 flops */
717 /* End of innermost loop */
720 f[i_coord_offset+DIM*0+XX] += fix0;
721 f[i_coord_offset+DIM*0+YY] += fiy0;
722 f[i_coord_offset+DIM*0+ZZ] += fiz0;
726 f[i_coord_offset+DIM*1+XX] += fix1;
727 f[i_coord_offset+DIM*1+YY] += fiy1;
728 f[i_coord_offset+DIM*1+ZZ] += fiz1;
732 f[i_coord_offset+DIM*2+XX] += fix2;
733 f[i_coord_offset+DIM*2+YY] += fiy2;
734 f[i_coord_offset+DIM*2+ZZ] += fiz2;
738 f[i_coord_offset+DIM*3+XX] += fix3;
739 f[i_coord_offset+DIM*3+YY] += fiy3;
740 f[i_coord_offset+DIM*3+ZZ] += fiz3;
744 fshift[i_shift_offset+XX] += tx;
745 fshift[i_shift_offset+YY] += ty;
746 fshift[i_shift_offset+ZZ] += tz;
748 /* Increment number of inner iterations */
749 inneriter += j_index_end - j_index_start;
751 /* Outer loop uses 39 flops */
754 /* Increment number of outer iterations */
757 /* Update outer/inner flops */
759 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*39 + inneriter*160);