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36 * Note: this file was generated by the GROMACS c kernel generator.
44 #include "../nb_kernel.h"
45 #include "gromacs/legacyheaders/types/simple.h"
46 #include "gromacs/math/vec.h"
47 #include "gromacs/legacyheaders/nrnb.h"
50 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwCSTab_GeomW4P1_VF_c
51 * Electrostatics interaction: Ewald
52 * VdW interaction: CubicSplineTable
53 * Geometry: Water4-Particle
54 * Calculate force/pot: PotentialAndForce
57 nb_kernel_ElecEw_VdwCSTab_GeomW4P1_VF_c
58 (t_nblist * gmx_restrict nlist,
59 rvec * gmx_restrict xx,
60 rvec * gmx_restrict ff,
61 t_forcerec * gmx_restrict fr,
62 t_mdatoms * gmx_restrict mdatoms,
63 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
64 t_nrnb * gmx_restrict nrnb)
66 int i_shift_offset,i_coord_offset,j_coord_offset;
67 int j_index_start,j_index_end;
68 int nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
69 real shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
70 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
71 real *shiftvec,*fshift,*x,*f;
73 real ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
75 real ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
77 real ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
79 real ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
81 real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
82 real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
83 real dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
84 real dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
85 real dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30,cexp1_30,cexp2_30;
86 real velec,felec,velecsum,facel,crf,krf,krf2;
89 real rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
93 real rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
96 real ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
104 jindex = nlist->jindex;
106 shiftidx = nlist->shift;
108 shiftvec = fr->shift_vec[0];
109 fshift = fr->fshift[0];
111 charge = mdatoms->chargeA;
112 nvdwtype = fr->ntype;
114 vdwtype = mdatoms->typeA;
116 vftab = kernel_data->table_vdw->data;
117 vftabscale = kernel_data->table_vdw->scale;
119 sh_ewald = fr->ic->sh_ewald;
120 ewtab = fr->ic->tabq_coul_FDV0;
121 ewtabscale = fr->ic->tabq_scale;
122 ewtabhalfspace = 0.5/ewtabscale;
124 /* Setup water-specific parameters */
125 inr = nlist->iinr[0];
126 iq1 = facel*charge[inr+1];
127 iq2 = facel*charge[inr+2];
128 iq3 = facel*charge[inr+3];
129 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
134 /* Start outer loop over neighborlists */
135 for(iidx=0; iidx<nri; iidx++)
137 /* Load shift vector for this list */
138 i_shift_offset = DIM*shiftidx[iidx];
139 shX = shiftvec[i_shift_offset+XX];
140 shY = shiftvec[i_shift_offset+YY];
141 shZ = shiftvec[i_shift_offset+ZZ];
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 ix0 = shX + x[i_coord_offset+DIM*0+XX];
153 iy0 = shY + x[i_coord_offset+DIM*0+YY];
154 iz0 = shZ + x[i_coord_offset+DIM*0+ZZ];
155 ix1 = shX + x[i_coord_offset+DIM*1+XX];
156 iy1 = shY + x[i_coord_offset+DIM*1+YY];
157 iz1 = shZ + x[i_coord_offset+DIM*1+ZZ];
158 ix2 = shX + x[i_coord_offset+DIM*2+XX];
159 iy2 = shY + x[i_coord_offset+DIM*2+YY];
160 iz2 = shZ + x[i_coord_offset+DIM*2+ZZ];
161 ix3 = shX + x[i_coord_offset+DIM*3+XX];
162 iy3 = shY + x[i_coord_offset+DIM*3+YY];
163 iz3 = shZ + x[i_coord_offset+DIM*3+ZZ];
178 /* Reset potential sums */
182 /* Start inner kernel loop */
183 for(jidx=j_index_start; jidx<j_index_end; jidx++)
185 /* Get j neighbor index, and coordinate index */
187 j_coord_offset = DIM*jnr;
189 /* load j atom coordinates */
190 jx0 = x[j_coord_offset+DIM*0+XX];
191 jy0 = x[j_coord_offset+DIM*0+YY];
192 jz0 = x[j_coord_offset+DIM*0+ZZ];
194 /* Calculate displacement vector */
208 /* Calculate squared distance and things based on it */
209 rsq00 = dx00*dx00+dy00*dy00+dz00*dz00;
210 rsq10 = dx10*dx10+dy10*dy10+dz10*dz10;
211 rsq20 = dx20*dx20+dy20*dy20+dz20*dz20;
212 rsq30 = dx30*dx30+dy30*dy30+dz30*dz30;
214 rinv00 = gmx_invsqrt(rsq00);
215 rinv10 = gmx_invsqrt(rsq10);
216 rinv20 = gmx_invsqrt(rsq20);
217 rinv30 = gmx_invsqrt(rsq30);
219 rinvsq10 = rinv10*rinv10;
220 rinvsq20 = rinv20*rinv20;
221 rinvsq30 = rinv30*rinv30;
223 /* Load parameters for j particles */
225 vdwjidx0 = 2*vdwtype[jnr+0];
227 /**************************
228 * CALCULATE INTERACTIONS *
229 **************************/
233 c6_00 = vdwparam[vdwioffset0+vdwjidx0];
234 c12_00 = vdwparam[vdwioffset0+vdwjidx0+1];
236 /* Calculate table index by multiplying r with table scale and truncate to integer */
242 /* CUBIC SPLINE TABLE DISPERSION */
246 Geps = vfeps*vftab[vfitab+2];
247 Heps2 = vfeps*vfeps*vftab[vfitab+3];
251 FF = Fp+Geps+2.0*Heps2;
254 /* CUBIC SPLINE TABLE REPULSION */
257 Geps = vfeps*vftab[vfitab+6];
258 Heps2 = vfeps*vfeps*vftab[vfitab+7];
262 FF = Fp+Geps+2.0*Heps2;
265 fvdw = -(fvdw6+fvdw12)*vftabscale*rinv00;
267 /* Update potential sums from outer loop */
272 /* Calculate temporary vectorial force */
277 /* Update vectorial force */
281 f[j_coord_offset+DIM*0+XX] -= tx;
282 f[j_coord_offset+DIM*0+YY] -= ty;
283 f[j_coord_offset+DIM*0+ZZ] -= tz;
285 /**************************
286 * CALCULATE INTERACTIONS *
287 **************************/
293 /* EWALD ELECTROSTATICS */
295 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
296 ewrt = r10*ewtabscale;
300 felec = ewtab[ewitab]+eweps*ewtab[ewitab+1];
301 velec = qq10*(rinv10-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
302 felec = qq10*rinv10*(rinvsq10-felec);
304 /* Update potential sums from outer loop */
309 /* Calculate temporary vectorial force */
314 /* Update vectorial force */
318 f[j_coord_offset+DIM*0+XX] -= tx;
319 f[j_coord_offset+DIM*0+YY] -= ty;
320 f[j_coord_offset+DIM*0+ZZ] -= tz;
322 /**************************
323 * CALCULATE INTERACTIONS *
324 **************************/
330 /* EWALD ELECTROSTATICS */
332 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
333 ewrt = r20*ewtabscale;
337 felec = ewtab[ewitab]+eweps*ewtab[ewitab+1];
338 velec = qq20*(rinv20-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
339 felec = qq20*rinv20*(rinvsq20-felec);
341 /* Update potential sums from outer loop */
346 /* Calculate temporary vectorial force */
351 /* Update vectorial force */
355 f[j_coord_offset+DIM*0+XX] -= tx;
356 f[j_coord_offset+DIM*0+YY] -= ty;
357 f[j_coord_offset+DIM*0+ZZ] -= tz;
359 /**************************
360 * CALCULATE INTERACTIONS *
361 **************************/
367 /* EWALD ELECTROSTATICS */
369 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
370 ewrt = r30*ewtabscale;
374 felec = ewtab[ewitab]+eweps*ewtab[ewitab+1];
375 velec = qq30*(rinv30-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
376 felec = qq30*rinv30*(rinvsq30-felec);
378 /* Update potential sums from outer loop */
383 /* Calculate temporary vectorial force */
388 /* Update vectorial force */
392 f[j_coord_offset+DIM*0+XX] -= tx;
393 f[j_coord_offset+DIM*0+YY] -= ty;
394 f[j_coord_offset+DIM*0+ZZ] -= tz;
396 /* Inner loop uses 178 flops */
398 /* End of innermost loop */
401 f[i_coord_offset+DIM*0+XX] += fix0;
402 f[i_coord_offset+DIM*0+YY] += fiy0;
403 f[i_coord_offset+DIM*0+ZZ] += fiz0;
407 f[i_coord_offset+DIM*1+XX] += fix1;
408 f[i_coord_offset+DIM*1+YY] += fiy1;
409 f[i_coord_offset+DIM*1+ZZ] += fiz1;
413 f[i_coord_offset+DIM*2+XX] += fix2;
414 f[i_coord_offset+DIM*2+YY] += fiy2;
415 f[i_coord_offset+DIM*2+ZZ] += fiz2;
419 f[i_coord_offset+DIM*3+XX] += fix3;
420 f[i_coord_offset+DIM*3+YY] += fiy3;
421 f[i_coord_offset+DIM*3+ZZ] += fiz3;
425 fshift[i_shift_offset+XX] += tx;
426 fshift[i_shift_offset+YY] += ty;
427 fshift[i_shift_offset+ZZ] += tz;
430 /* Update potential energies */
431 kernel_data->energygrp_elec[ggid] += velecsum;
432 kernel_data->energygrp_vdw[ggid] += vvdwsum;
434 /* Increment number of inner iterations */
435 inneriter += j_index_end - j_index_start;
437 /* Outer loop uses 41 flops */
440 /* Increment number of outer iterations */
443 /* Update outer/inner flops */
445 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*41 + inneriter*178);
448 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwCSTab_GeomW4P1_F_c
449 * Electrostatics interaction: Ewald
450 * VdW interaction: CubicSplineTable
451 * Geometry: Water4-Particle
452 * Calculate force/pot: Force
455 nb_kernel_ElecEw_VdwCSTab_GeomW4P1_F_c
456 (t_nblist * gmx_restrict nlist,
457 rvec * gmx_restrict xx,
458 rvec * gmx_restrict ff,
459 t_forcerec * gmx_restrict fr,
460 t_mdatoms * gmx_restrict mdatoms,
461 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
462 t_nrnb * gmx_restrict nrnb)
464 int i_shift_offset,i_coord_offset,j_coord_offset;
465 int j_index_start,j_index_end;
466 int nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
467 real shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
468 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
469 real *shiftvec,*fshift,*x,*f;
471 real ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
473 real ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
475 real ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
477 real ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
479 real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
480 real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
481 real dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
482 real dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
483 real dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30,cexp1_30,cexp2_30;
484 real velec,felec,velecsum,facel,crf,krf,krf2;
487 real rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
491 real rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
494 real ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
502 jindex = nlist->jindex;
504 shiftidx = nlist->shift;
506 shiftvec = fr->shift_vec[0];
507 fshift = fr->fshift[0];
509 charge = mdatoms->chargeA;
510 nvdwtype = fr->ntype;
512 vdwtype = mdatoms->typeA;
514 vftab = kernel_data->table_vdw->data;
515 vftabscale = kernel_data->table_vdw->scale;
517 sh_ewald = fr->ic->sh_ewald;
518 ewtab = fr->ic->tabq_coul_F;
519 ewtabscale = fr->ic->tabq_scale;
520 ewtabhalfspace = 0.5/ewtabscale;
522 /* Setup water-specific parameters */
523 inr = nlist->iinr[0];
524 iq1 = facel*charge[inr+1];
525 iq2 = facel*charge[inr+2];
526 iq3 = facel*charge[inr+3];
527 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
532 /* Start outer loop over neighborlists */
533 for(iidx=0; iidx<nri; iidx++)
535 /* Load shift vector for this list */
536 i_shift_offset = DIM*shiftidx[iidx];
537 shX = shiftvec[i_shift_offset+XX];
538 shY = shiftvec[i_shift_offset+YY];
539 shZ = shiftvec[i_shift_offset+ZZ];
541 /* Load limits for loop over neighbors */
542 j_index_start = jindex[iidx];
543 j_index_end = jindex[iidx+1];
545 /* Get outer coordinate index */
547 i_coord_offset = DIM*inr;
549 /* Load i particle coords and add shift vector */
550 ix0 = shX + x[i_coord_offset+DIM*0+XX];
551 iy0 = shY + x[i_coord_offset+DIM*0+YY];
552 iz0 = shZ + x[i_coord_offset+DIM*0+ZZ];
553 ix1 = shX + x[i_coord_offset+DIM*1+XX];
554 iy1 = shY + x[i_coord_offset+DIM*1+YY];
555 iz1 = shZ + x[i_coord_offset+DIM*1+ZZ];
556 ix2 = shX + x[i_coord_offset+DIM*2+XX];
557 iy2 = shY + x[i_coord_offset+DIM*2+YY];
558 iz2 = shZ + x[i_coord_offset+DIM*2+ZZ];
559 ix3 = shX + x[i_coord_offset+DIM*3+XX];
560 iy3 = shY + x[i_coord_offset+DIM*3+YY];
561 iz3 = shZ + x[i_coord_offset+DIM*3+ZZ];
576 /* Start inner kernel loop */
577 for(jidx=j_index_start; jidx<j_index_end; jidx++)
579 /* Get j neighbor index, and coordinate index */
581 j_coord_offset = DIM*jnr;
583 /* load j atom coordinates */
584 jx0 = x[j_coord_offset+DIM*0+XX];
585 jy0 = x[j_coord_offset+DIM*0+YY];
586 jz0 = x[j_coord_offset+DIM*0+ZZ];
588 /* Calculate displacement vector */
602 /* Calculate squared distance and things based on it */
603 rsq00 = dx00*dx00+dy00*dy00+dz00*dz00;
604 rsq10 = dx10*dx10+dy10*dy10+dz10*dz10;
605 rsq20 = dx20*dx20+dy20*dy20+dz20*dz20;
606 rsq30 = dx30*dx30+dy30*dy30+dz30*dz30;
608 rinv00 = gmx_invsqrt(rsq00);
609 rinv10 = gmx_invsqrt(rsq10);
610 rinv20 = gmx_invsqrt(rsq20);
611 rinv30 = gmx_invsqrt(rsq30);
613 rinvsq10 = rinv10*rinv10;
614 rinvsq20 = rinv20*rinv20;
615 rinvsq30 = rinv30*rinv30;
617 /* Load parameters for j particles */
619 vdwjidx0 = 2*vdwtype[jnr+0];
621 /**************************
622 * CALCULATE INTERACTIONS *
623 **************************/
627 c6_00 = vdwparam[vdwioffset0+vdwjidx0];
628 c12_00 = vdwparam[vdwioffset0+vdwjidx0+1];
630 /* Calculate table index by multiplying r with table scale and truncate to integer */
636 /* CUBIC SPLINE TABLE DISPERSION */
639 Geps = vfeps*vftab[vfitab+2];
640 Heps2 = vfeps*vfeps*vftab[vfitab+3];
642 FF = Fp+Geps+2.0*Heps2;
645 /* CUBIC SPLINE TABLE REPULSION */
647 Geps = vfeps*vftab[vfitab+6];
648 Heps2 = vfeps*vfeps*vftab[vfitab+7];
650 FF = Fp+Geps+2.0*Heps2;
652 fvdw = -(fvdw6+fvdw12)*vftabscale*rinv00;
656 /* Calculate temporary vectorial force */
661 /* Update vectorial force */
665 f[j_coord_offset+DIM*0+XX] -= tx;
666 f[j_coord_offset+DIM*0+YY] -= ty;
667 f[j_coord_offset+DIM*0+ZZ] -= tz;
669 /**************************
670 * CALCULATE INTERACTIONS *
671 **************************/
677 /* EWALD ELECTROSTATICS */
679 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
680 ewrt = r10*ewtabscale;
683 felec = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
684 felec = qq10*rinv10*(rinvsq10-felec);
688 /* Calculate temporary vectorial force */
693 /* Update vectorial force */
697 f[j_coord_offset+DIM*0+XX] -= tx;
698 f[j_coord_offset+DIM*0+YY] -= ty;
699 f[j_coord_offset+DIM*0+ZZ] -= tz;
701 /**************************
702 * CALCULATE INTERACTIONS *
703 **************************/
709 /* EWALD ELECTROSTATICS */
711 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
712 ewrt = r20*ewtabscale;
715 felec = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
716 felec = qq20*rinv20*(rinvsq20-felec);
720 /* Calculate temporary vectorial force */
725 /* Update vectorial force */
729 f[j_coord_offset+DIM*0+XX] -= tx;
730 f[j_coord_offset+DIM*0+YY] -= ty;
731 f[j_coord_offset+DIM*0+ZZ] -= tz;
733 /**************************
734 * CALCULATE INTERACTIONS *
735 **************************/
741 /* EWALD ELECTROSTATICS */
743 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
744 ewrt = r30*ewtabscale;
747 felec = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
748 felec = qq30*rinv30*(rinvsq30-felec);
752 /* Calculate temporary vectorial force */
757 /* Update vectorial force */
761 f[j_coord_offset+DIM*0+XX] -= tx;
762 f[j_coord_offset+DIM*0+YY] -= ty;
763 f[j_coord_offset+DIM*0+ZZ] -= tz;
765 /* Inner loop uses 149 flops */
767 /* End of innermost loop */
770 f[i_coord_offset+DIM*0+XX] += fix0;
771 f[i_coord_offset+DIM*0+YY] += fiy0;
772 f[i_coord_offset+DIM*0+ZZ] += fiz0;
776 f[i_coord_offset+DIM*1+XX] += fix1;
777 f[i_coord_offset+DIM*1+YY] += fiy1;
778 f[i_coord_offset+DIM*1+ZZ] += fiz1;
782 f[i_coord_offset+DIM*2+XX] += fix2;
783 f[i_coord_offset+DIM*2+YY] += fiy2;
784 f[i_coord_offset+DIM*2+ZZ] += fiz2;
788 f[i_coord_offset+DIM*3+XX] += fix3;
789 f[i_coord_offset+DIM*3+YY] += fiy3;
790 f[i_coord_offset+DIM*3+ZZ] += fiz3;
794 fshift[i_shift_offset+XX] += tx;
795 fshift[i_shift_offset+YY] += ty;
796 fshift[i_shift_offset+ZZ] += tz;
798 /* Increment number of inner iterations */
799 inneriter += j_index_end - j_index_start;
801 /* Outer loop uses 39 flops */
804 /* Increment number of outer iterations */
807 /* Update outer/inner flops */
809 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*39 + inneriter*149);