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36 * Note: this file was generated by the GROMACS c kernel generator.
44 #include "../nb_kernel.h"
45 #include "types/simple.h"
50 * Gromacs nonbonded kernel: nb_kernel_ElecEwSw_VdwBhamSw_GeomW4P1_VF_c
51 * Electrostatics interaction: Ewald
52 * VdW interaction: Buckingham
53 * Geometry: Water4-Particle
54 * Calculate force/pot: PotentialAndForce
57 nb_kernel_ElecEwSw_VdwBhamSw_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 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
95 real rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
102 jindex = nlist->jindex;
104 shiftidx = nlist->shift;
106 shiftvec = fr->shift_vec[0];
107 fshift = fr->fshift[0];
109 charge = mdatoms->chargeA;
110 nvdwtype = fr->ntype;
112 vdwtype = mdatoms->typeA;
114 sh_ewald = fr->ic->sh_ewald;
115 ewtab = fr->ic->tabq_coul_FDV0;
116 ewtabscale = fr->ic->tabq_scale;
117 ewtabhalfspace = 0.5/ewtabscale;
119 /* Setup water-specific parameters */
120 inr = nlist->iinr[0];
121 iq1 = facel*charge[inr+1];
122 iq2 = facel*charge[inr+2];
123 iq3 = facel*charge[inr+3];
124 vdwioffset0 = 3*nvdwtype*vdwtype[inr+0];
126 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
127 rcutoff = fr->rcoulomb;
128 rcutoff2 = rcutoff*rcutoff;
130 rswitch = fr->rcoulomb_switch;
131 /* Setup switch parameters */
133 swV3 = -10.0/(d*d*d);
134 swV4 = 15.0/(d*d*d*d);
135 swV5 = -6.0/(d*d*d*d*d);
136 swF2 = -30.0/(d*d*d);
137 swF3 = 60.0/(d*d*d*d);
138 swF4 = -30.0/(d*d*d*d*d);
143 /* Start outer loop over neighborlists */
144 for(iidx=0; iidx<nri; iidx++)
146 /* Load shift vector for this list */
147 i_shift_offset = DIM*shiftidx[iidx];
148 shX = shiftvec[i_shift_offset+XX];
149 shY = shiftvec[i_shift_offset+YY];
150 shZ = shiftvec[i_shift_offset+ZZ];
152 /* Load limits for loop over neighbors */
153 j_index_start = jindex[iidx];
154 j_index_end = jindex[iidx+1];
156 /* Get outer coordinate index */
158 i_coord_offset = DIM*inr;
160 /* Load i particle coords and add shift vector */
161 ix0 = shX + x[i_coord_offset+DIM*0+XX];
162 iy0 = shY + x[i_coord_offset+DIM*0+YY];
163 iz0 = shZ + x[i_coord_offset+DIM*0+ZZ];
164 ix1 = shX + x[i_coord_offset+DIM*1+XX];
165 iy1 = shY + x[i_coord_offset+DIM*1+YY];
166 iz1 = shZ + x[i_coord_offset+DIM*1+ZZ];
167 ix2 = shX + x[i_coord_offset+DIM*2+XX];
168 iy2 = shY + x[i_coord_offset+DIM*2+YY];
169 iz2 = shZ + x[i_coord_offset+DIM*2+ZZ];
170 ix3 = shX + x[i_coord_offset+DIM*3+XX];
171 iy3 = shY + x[i_coord_offset+DIM*3+YY];
172 iz3 = shZ + x[i_coord_offset+DIM*3+ZZ];
187 /* Reset potential sums */
191 /* Start inner kernel loop */
192 for(jidx=j_index_start; jidx<j_index_end; jidx++)
194 /* Get j neighbor index, and coordinate index */
196 j_coord_offset = DIM*jnr;
198 /* load j atom coordinates */
199 jx0 = x[j_coord_offset+DIM*0+XX];
200 jy0 = x[j_coord_offset+DIM*0+YY];
201 jz0 = x[j_coord_offset+DIM*0+ZZ];
203 /* Calculate displacement vector */
217 /* Calculate squared distance and things based on it */
218 rsq00 = dx00*dx00+dy00*dy00+dz00*dz00;
219 rsq10 = dx10*dx10+dy10*dy10+dz10*dz10;
220 rsq20 = dx20*dx20+dy20*dy20+dz20*dz20;
221 rsq30 = dx30*dx30+dy30*dy30+dz30*dz30;
223 rinv00 = gmx_invsqrt(rsq00);
224 rinv10 = gmx_invsqrt(rsq10);
225 rinv20 = gmx_invsqrt(rsq20);
226 rinv30 = gmx_invsqrt(rsq30);
228 rinvsq00 = rinv00*rinv00;
229 rinvsq10 = rinv10*rinv10;
230 rinvsq20 = rinv20*rinv20;
231 rinvsq30 = rinv30*rinv30;
233 /* Load parameters for j particles */
235 vdwjidx0 = 3*vdwtype[jnr+0];
237 /**************************
238 * CALCULATE INTERACTIONS *
239 **************************/
246 c6_00 = vdwparam[vdwioffset0+vdwjidx0];
247 cexp1_00 = vdwparam[vdwioffset0+vdwjidx0+1];
248 cexp2_00 = vdwparam[vdwioffset0+vdwjidx0+2];
250 /* BUCKINGHAM DISPERSION/REPULSION */
251 rinvsix = rinvsq00*rinvsq00*rinvsq00;
252 vvdw6 = c6_00*rinvsix;
254 vvdwexp = cexp1_00*exp(-br);
255 vvdw = vvdwexp - vvdw6*(1.0/6.0);
256 fvdw = (br*vvdwexp-vvdw6)*rinvsq00;
259 d = (d>0.0) ? d : 0.0;
261 sw = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
263 dsw = d2*(swF2+d*(swF3+d*swF4));
265 /* Evaluate switch function */
266 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
267 fvdw = fvdw*sw - rinv00*vvdw*dsw;
270 /* Update potential sums from outer loop */
275 /* Calculate temporary vectorial force */
280 /* Update vectorial force */
284 f[j_coord_offset+DIM*0+XX] -= tx;
285 f[j_coord_offset+DIM*0+YY] -= ty;
286 f[j_coord_offset+DIM*0+ZZ] -= tz;
290 /**************************
291 * CALCULATE INTERACTIONS *
292 **************************/
301 /* EWALD ELECTROSTATICS */
303 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
304 ewrt = r10*ewtabscale;
308 felec = ewtab[ewitab]+eweps*ewtab[ewitab+1];
309 velec = qq10*(rinv10-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
310 felec = qq10*rinv10*(rinvsq10-felec);
313 d = (d>0.0) ? d : 0.0;
315 sw = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
317 dsw = d2*(swF2+d*(swF3+d*swF4));
319 /* Evaluate switch function */
320 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
321 felec = felec*sw - rinv10*velec*dsw;
324 /* Update potential sums from outer loop */
329 /* Calculate temporary vectorial force */
334 /* Update vectorial force */
338 f[j_coord_offset+DIM*0+XX] -= tx;
339 f[j_coord_offset+DIM*0+YY] -= ty;
340 f[j_coord_offset+DIM*0+ZZ] -= tz;
344 /**************************
345 * CALCULATE INTERACTIONS *
346 **************************/
355 /* EWALD ELECTROSTATICS */
357 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
358 ewrt = r20*ewtabscale;
362 felec = ewtab[ewitab]+eweps*ewtab[ewitab+1];
363 velec = qq20*(rinv20-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
364 felec = qq20*rinv20*(rinvsq20-felec);
367 d = (d>0.0) ? d : 0.0;
369 sw = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
371 dsw = d2*(swF2+d*(swF3+d*swF4));
373 /* Evaluate switch function */
374 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
375 felec = felec*sw - rinv20*velec*dsw;
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;
398 /**************************
399 * CALCULATE INTERACTIONS *
400 **************************/
409 /* EWALD ELECTROSTATICS */
411 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
412 ewrt = r30*ewtabscale;
416 felec = ewtab[ewitab]+eweps*ewtab[ewitab+1];
417 velec = qq30*(rinv30-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
418 felec = qq30*rinv30*(rinvsq30-felec);
421 d = (d>0.0) ? d : 0.0;
423 sw = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
425 dsw = d2*(swF2+d*(swF3+d*swF4));
427 /* Evaluate switch function */
428 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
429 felec = felec*sw - rinv30*velec*dsw;
432 /* Update potential sums from outer loop */
437 /* Calculate temporary vectorial force */
442 /* Update vectorial force */
446 f[j_coord_offset+DIM*0+XX] -= tx;
447 f[j_coord_offset+DIM*0+YY] -= ty;
448 f[j_coord_offset+DIM*0+ZZ] -= tz;
452 /* Inner loop uses 256 flops */
454 /* End of innermost loop */
457 f[i_coord_offset+DIM*0+XX] += fix0;
458 f[i_coord_offset+DIM*0+YY] += fiy0;
459 f[i_coord_offset+DIM*0+ZZ] += fiz0;
463 f[i_coord_offset+DIM*1+XX] += fix1;
464 f[i_coord_offset+DIM*1+YY] += fiy1;
465 f[i_coord_offset+DIM*1+ZZ] += fiz1;
469 f[i_coord_offset+DIM*2+XX] += fix2;
470 f[i_coord_offset+DIM*2+YY] += fiy2;
471 f[i_coord_offset+DIM*2+ZZ] += fiz2;
475 f[i_coord_offset+DIM*3+XX] += fix3;
476 f[i_coord_offset+DIM*3+YY] += fiy3;
477 f[i_coord_offset+DIM*3+ZZ] += fiz3;
481 fshift[i_shift_offset+XX] += tx;
482 fshift[i_shift_offset+YY] += ty;
483 fshift[i_shift_offset+ZZ] += tz;
486 /* Update potential energies */
487 kernel_data->energygrp_elec[ggid] += velecsum;
488 kernel_data->energygrp_vdw[ggid] += vvdwsum;
490 /* Increment number of inner iterations */
491 inneriter += j_index_end - j_index_start;
493 /* Outer loop uses 41 flops */
496 /* Increment number of outer iterations */
499 /* Update outer/inner flops */
501 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*41 + inneriter*256);
504 * Gromacs nonbonded kernel: nb_kernel_ElecEwSw_VdwBhamSw_GeomW4P1_F_c
505 * Electrostatics interaction: Ewald
506 * VdW interaction: Buckingham
507 * Geometry: Water4-Particle
508 * Calculate force/pot: Force
511 nb_kernel_ElecEwSw_VdwBhamSw_GeomW4P1_F_c
512 (t_nblist * gmx_restrict nlist,
513 rvec * gmx_restrict xx,
514 rvec * gmx_restrict ff,
515 t_forcerec * gmx_restrict fr,
516 t_mdatoms * gmx_restrict mdatoms,
517 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
518 t_nrnb * gmx_restrict nrnb)
520 int i_shift_offset,i_coord_offset,j_coord_offset;
521 int j_index_start,j_index_end;
522 int nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
523 real shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
524 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
525 real *shiftvec,*fshift,*x,*f;
527 real ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
529 real ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
531 real ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
533 real ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
535 real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
536 real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
537 real dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
538 real dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
539 real dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30,cexp1_30,cexp2_30;
540 real velec,felec,velecsum,facel,crf,krf,krf2;
543 real rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
547 real ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
549 real rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
556 jindex = nlist->jindex;
558 shiftidx = nlist->shift;
560 shiftvec = fr->shift_vec[0];
561 fshift = fr->fshift[0];
563 charge = mdatoms->chargeA;
564 nvdwtype = fr->ntype;
566 vdwtype = mdatoms->typeA;
568 sh_ewald = fr->ic->sh_ewald;
569 ewtab = fr->ic->tabq_coul_FDV0;
570 ewtabscale = fr->ic->tabq_scale;
571 ewtabhalfspace = 0.5/ewtabscale;
573 /* Setup water-specific parameters */
574 inr = nlist->iinr[0];
575 iq1 = facel*charge[inr+1];
576 iq2 = facel*charge[inr+2];
577 iq3 = facel*charge[inr+3];
578 vdwioffset0 = 3*nvdwtype*vdwtype[inr+0];
580 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
581 rcutoff = fr->rcoulomb;
582 rcutoff2 = rcutoff*rcutoff;
584 rswitch = fr->rcoulomb_switch;
585 /* Setup switch parameters */
587 swV3 = -10.0/(d*d*d);
588 swV4 = 15.0/(d*d*d*d);
589 swV5 = -6.0/(d*d*d*d*d);
590 swF2 = -30.0/(d*d*d);
591 swF3 = 60.0/(d*d*d*d);
592 swF4 = -30.0/(d*d*d*d*d);
597 /* Start outer loop over neighborlists */
598 for(iidx=0; iidx<nri; iidx++)
600 /* Load shift vector for this list */
601 i_shift_offset = DIM*shiftidx[iidx];
602 shX = shiftvec[i_shift_offset+XX];
603 shY = shiftvec[i_shift_offset+YY];
604 shZ = shiftvec[i_shift_offset+ZZ];
606 /* Load limits for loop over neighbors */
607 j_index_start = jindex[iidx];
608 j_index_end = jindex[iidx+1];
610 /* Get outer coordinate index */
612 i_coord_offset = DIM*inr;
614 /* Load i particle coords and add shift vector */
615 ix0 = shX + x[i_coord_offset+DIM*0+XX];
616 iy0 = shY + x[i_coord_offset+DIM*0+YY];
617 iz0 = shZ + x[i_coord_offset+DIM*0+ZZ];
618 ix1 = shX + x[i_coord_offset+DIM*1+XX];
619 iy1 = shY + x[i_coord_offset+DIM*1+YY];
620 iz1 = shZ + x[i_coord_offset+DIM*1+ZZ];
621 ix2 = shX + x[i_coord_offset+DIM*2+XX];
622 iy2 = shY + x[i_coord_offset+DIM*2+YY];
623 iz2 = shZ + x[i_coord_offset+DIM*2+ZZ];
624 ix3 = shX + x[i_coord_offset+DIM*3+XX];
625 iy3 = shY + x[i_coord_offset+DIM*3+YY];
626 iz3 = shZ + x[i_coord_offset+DIM*3+ZZ];
641 /* Start inner kernel loop */
642 for(jidx=j_index_start; jidx<j_index_end; jidx++)
644 /* Get j neighbor index, and coordinate index */
646 j_coord_offset = DIM*jnr;
648 /* load j atom coordinates */
649 jx0 = x[j_coord_offset+DIM*0+XX];
650 jy0 = x[j_coord_offset+DIM*0+YY];
651 jz0 = x[j_coord_offset+DIM*0+ZZ];
653 /* Calculate displacement vector */
667 /* Calculate squared distance and things based on it */
668 rsq00 = dx00*dx00+dy00*dy00+dz00*dz00;
669 rsq10 = dx10*dx10+dy10*dy10+dz10*dz10;
670 rsq20 = dx20*dx20+dy20*dy20+dz20*dz20;
671 rsq30 = dx30*dx30+dy30*dy30+dz30*dz30;
673 rinv00 = gmx_invsqrt(rsq00);
674 rinv10 = gmx_invsqrt(rsq10);
675 rinv20 = gmx_invsqrt(rsq20);
676 rinv30 = gmx_invsqrt(rsq30);
678 rinvsq00 = rinv00*rinv00;
679 rinvsq10 = rinv10*rinv10;
680 rinvsq20 = rinv20*rinv20;
681 rinvsq30 = rinv30*rinv30;
683 /* Load parameters for j particles */
685 vdwjidx0 = 3*vdwtype[jnr+0];
687 /**************************
688 * CALCULATE INTERACTIONS *
689 **************************/
696 c6_00 = vdwparam[vdwioffset0+vdwjidx0];
697 cexp1_00 = vdwparam[vdwioffset0+vdwjidx0+1];
698 cexp2_00 = vdwparam[vdwioffset0+vdwjidx0+2];
700 /* BUCKINGHAM DISPERSION/REPULSION */
701 rinvsix = rinvsq00*rinvsq00*rinvsq00;
702 vvdw6 = c6_00*rinvsix;
704 vvdwexp = cexp1_00*exp(-br);
705 vvdw = vvdwexp - vvdw6*(1.0/6.0);
706 fvdw = (br*vvdwexp-vvdw6)*rinvsq00;
709 d = (d>0.0) ? d : 0.0;
711 sw = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
713 dsw = d2*(swF2+d*(swF3+d*swF4));
715 /* Evaluate switch function */
716 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
717 fvdw = fvdw*sw - rinv00*vvdw*dsw;
721 /* Calculate temporary vectorial force */
726 /* Update vectorial force */
730 f[j_coord_offset+DIM*0+XX] -= tx;
731 f[j_coord_offset+DIM*0+YY] -= ty;
732 f[j_coord_offset+DIM*0+ZZ] -= tz;
736 /**************************
737 * CALCULATE INTERACTIONS *
738 **************************/
747 /* EWALD ELECTROSTATICS */
749 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
750 ewrt = r10*ewtabscale;
754 felec = ewtab[ewitab]+eweps*ewtab[ewitab+1];
755 velec = qq10*(rinv10-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
756 felec = qq10*rinv10*(rinvsq10-felec);
759 d = (d>0.0) ? d : 0.0;
761 sw = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
763 dsw = d2*(swF2+d*(swF3+d*swF4));
765 /* Evaluate switch function */
766 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
767 felec = felec*sw - rinv10*velec*dsw;
771 /* Calculate temporary vectorial force */
776 /* Update vectorial force */
780 f[j_coord_offset+DIM*0+XX] -= tx;
781 f[j_coord_offset+DIM*0+YY] -= ty;
782 f[j_coord_offset+DIM*0+ZZ] -= tz;
786 /**************************
787 * CALCULATE INTERACTIONS *
788 **************************/
797 /* EWALD ELECTROSTATICS */
799 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
800 ewrt = r20*ewtabscale;
804 felec = ewtab[ewitab]+eweps*ewtab[ewitab+1];
805 velec = qq20*(rinv20-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
806 felec = qq20*rinv20*(rinvsq20-felec);
809 d = (d>0.0) ? d : 0.0;
811 sw = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
813 dsw = d2*(swF2+d*(swF3+d*swF4));
815 /* Evaluate switch function */
816 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
817 felec = felec*sw - rinv20*velec*dsw;
821 /* Calculate temporary vectorial force */
826 /* Update vectorial force */
830 f[j_coord_offset+DIM*0+XX] -= tx;
831 f[j_coord_offset+DIM*0+YY] -= ty;
832 f[j_coord_offset+DIM*0+ZZ] -= tz;
836 /**************************
837 * CALCULATE INTERACTIONS *
838 **************************/
847 /* EWALD ELECTROSTATICS */
849 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
850 ewrt = r30*ewtabscale;
854 felec = ewtab[ewitab]+eweps*ewtab[ewitab+1];
855 velec = qq30*(rinv30-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
856 felec = qq30*rinv30*(rinvsq30-felec);
859 d = (d>0.0) ? d : 0.0;
861 sw = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
863 dsw = d2*(swF2+d*(swF3+d*swF4));
865 /* Evaluate switch function */
866 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
867 felec = felec*sw - rinv30*velec*dsw;
871 /* Calculate temporary vectorial force */
876 /* Update vectorial force */
880 f[j_coord_offset+DIM*0+XX] -= tx;
881 f[j_coord_offset+DIM*0+YY] -= ty;
882 f[j_coord_offset+DIM*0+ZZ] -= tz;
886 /* Inner loop uses 248 flops */
888 /* End of innermost loop */
891 f[i_coord_offset+DIM*0+XX] += fix0;
892 f[i_coord_offset+DIM*0+YY] += fiy0;
893 f[i_coord_offset+DIM*0+ZZ] += fiz0;
897 f[i_coord_offset+DIM*1+XX] += fix1;
898 f[i_coord_offset+DIM*1+YY] += fiy1;
899 f[i_coord_offset+DIM*1+ZZ] += fiz1;
903 f[i_coord_offset+DIM*2+XX] += fix2;
904 f[i_coord_offset+DIM*2+YY] += fiy2;
905 f[i_coord_offset+DIM*2+ZZ] += fiz2;
909 f[i_coord_offset+DIM*3+XX] += fix3;
910 f[i_coord_offset+DIM*3+YY] += fiy3;
911 f[i_coord_offset+DIM*3+ZZ] += fiz3;
915 fshift[i_shift_offset+XX] += tx;
916 fshift[i_shift_offset+YY] += ty;
917 fshift[i_shift_offset+ZZ] += tz;
919 /* Increment number of inner iterations */
920 inneriter += j_index_end - j_index_start;
922 /* Outer loop uses 39 flops */
925 /* Increment number of outer iterations */
928 /* Update outer/inner flops */
930 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*39 + inneriter*248);