2 * Note: this file was generated by the Gromacs c kernel generator.
4 * This source code is part of
8 * Copyright (c) 2001-2012, The GROMACS Development Team
10 * Gromacs is a library for molecular simulation and trajectory analysis,
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14 * This program is free software; you can redistribute it and/or modify it under
15 * the terms of the GNU Lesser General Public License as published by the Free
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28 #include "../nb_kernel.h"
29 #include "types/simple.h"
34 * Gromacs nonbonded kernel: nb_kernel_ElecEwSw_VdwLJSw_GeomW3P1_VF_c
35 * Electrostatics interaction: Ewald
36 * VdW interaction: LennardJones
37 * Geometry: Water3-Particle
38 * Calculate force/pot: PotentialAndForce
41 nb_kernel_ElecEwSw_VdwLJSw_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;
74 real ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
76 real rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
83 jindex = nlist->jindex;
85 shiftidx = nlist->shift;
87 shiftvec = fr->shift_vec[0];
88 fshift = fr->fshift[0];
90 charge = mdatoms->chargeA;
93 vdwtype = mdatoms->typeA;
95 sh_ewald = fr->ic->sh_ewald;
96 ewtab = fr->ic->tabq_coul_FDV0;
97 ewtabscale = fr->ic->tabq_scale;
98 ewtabhalfspace = 0.5/ewtabscale;
100 /* Setup water-specific parameters */
101 inr = nlist->iinr[0];
102 iq0 = facel*charge[inr+0];
103 iq1 = facel*charge[inr+1];
104 iq2 = facel*charge[inr+2];
105 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
107 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
108 rcutoff = fr->rcoulomb;
109 rcutoff2 = rcutoff*rcutoff;
111 rswitch = fr->rcoulomb_switch;
112 /* Setup switch parameters */
114 swV3 = -10.0/(d*d*d);
115 swV4 = 15.0/(d*d*d*d);
116 swV5 = -6.0/(d*d*d*d*d);
117 swF2 = -30.0/(d*d*d);
118 swF3 = 60.0/(d*d*d*d);
119 swF4 = -30.0/(d*d*d*d*d);
124 /* Start outer loop over neighborlists */
125 for(iidx=0; iidx<nri; iidx++)
127 /* Load shift vector for this list */
128 i_shift_offset = DIM*shiftidx[iidx];
129 shX = shiftvec[i_shift_offset+XX];
130 shY = shiftvec[i_shift_offset+YY];
131 shZ = shiftvec[i_shift_offset+ZZ];
133 /* Load limits for loop over neighbors */
134 j_index_start = jindex[iidx];
135 j_index_end = jindex[iidx+1];
137 /* Get outer coordinate index */
139 i_coord_offset = DIM*inr;
141 /* Load i particle coords and add shift vector */
142 ix0 = shX + x[i_coord_offset+DIM*0+XX];
143 iy0 = shY + x[i_coord_offset+DIM*0+YY];
144 iz0 = shZ + x[i_coord_offset+DIM*0+ZZ];
145 ix1 = shX + x[i_coord_offset+DIM*1+XX];
146 iy1 = shY + x[i_coord_offset+DIM*1+YY];
147 iz1 = shZ + x[i_coord_offset+DIM*1+ZZ];
148 ix2 = shX + x[i_coord_offset+DIM*2+XX];
149 iy2 = shY + x[i_coord_offset+DIM*2+YY];
150 iz2 = shZ + x[i_coord_offset+DIM*2+ZZ];
162 /* Reset potential sums */
166 /* Start inner kernel loop */
167 for(jidx=j_index_start; jidx<j_index_end; jidx++)
169 /* Get j neighbor index, and coordinate index */
171 j_coord_offset = DIM*jnr;
173 /* load j atom coordinates */
174 jx0 = x[j_coord_offset+DIM*0+XX];
175 jy0 = x[j_coord_offset+DIM*0+YY];
176 jz0 = x[j_coord_offset+DIM*0+ZZ];
178 /* Calculate displacement vector */
189 /* Calculate squared distance and things based on it */
190 rsq00 = dx00*dx00+dy00*dy00+dz00*dz00;
191 rsq10 = dx10*dx10+dy10*dy10+dz10*dz10;
192 rsq20 = dx20*dx20+dy20*dy20+dz20*dz20;
194 rinv00 = gmx_invsqrt(rsq00);
195 rinv10 = gmx_invsqrt(rsq10);
196 rinv20 = gmx_invsqrt(rsq20);
198 rinvsq00 = rinv00*rinv00;
199 rinvsq10 = rinv10*rinv10;
200 rinvsq20 = rinv20*rinv20;
202 /* Load parameters for j particles */
204 vdwjidx0 = 2*vdwtype[jnr+0];
206 /**************************
207 * CALCULATE INTERACTIONS *
208 **************************/
216 c6_00 = vdwparam[vdwioffset0+vdwjidx0];
217 c12_00 = vdwparam[vdwioffset0+vdwjidx0+1];
219 /* EWALD ELECTROSTATICS */
221 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
222 ewrt = r00*ewtabscale;
226 felec = ewtab[ewitab]+eweps*ewtab[ewitab+1];
227 velec = qq00*(rinv00-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
228 felec = qq00*rinv00*(rinvsq00-felec);
230 /* LENNARD-JONES DISPERSION/REPULSION */
232 rinvsix = rinvsq00*rinvsq00*rinvsq00;
233 vvdw6 = c6_00*rinvsix;
234 vvdw12 = c12_00*rinvsix*rinvsix;
235 vvdw = vvdw12*(1.0/12.0) - vvdw6*(1.0/6.0);
236 fvdw = (vvdw12-vvdw6)*rinvsq00;
239 d = (d>0.0) ? d : 0.0;
241 sw = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
243 dsw = d2*(swF2+d*(swF3+d*swF4));
245 /* Evaluate switch function */
246 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
247 felec = felec*sw - rinv00*velec*dsw;
248 fvdw = fvdw*sw - rinv00*vvdw*dsw;
252 /* Update potential sums from outer loop */
258 /* Calculate temporary vectorial force */
263 /* Update vectorial force */
267 f[j_coord_offset+DIM*0+XX] -= tx;
268 f[j_coord_offset+DIM*0+YY] -= ty;
269 f[j_coord_offset+DIM*0+ZZ] -= tz;
273 /**************************
274 * CALCULATE INTERACTIONS *
275 **************************/
284 /* EWALD ELECTROSTATICS */
286 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
287 ewrt = r10*ewtabscale;
291 felec = ewtab[ewitab]+eweps*ewtab[ewitab+1];
292 velec = qq10*(rinv10-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
293 felec = qq10*rinv10*(rinvsq10-felec);
296 d = (d>0.0) ? d : 0.0;
298 sw = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
300 dsw = d2*(swF2+d*(swF3+d*swF4));
302 /* Evaluate switch function */
303 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
304 felec = felec*sw - rinv10*velec*dsw;
307 /* Update potential sums from outer loop */
312 /* Calculate temporary vectorial force */
317 /* Update vectorial force */
321 f[j_coord_offset+DIM*0+XX] -= tx;
322 f[j_coord_offset+DIM*0+YY] -= ty;
323 f[j_coord_offset+DIM*0+ZZ] -= tz;
327 /**************************
328 * CALCULATE INTERACTIONS *
329 **************************/
338 /* EWALD ELECTROSTATICS */
340 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
341 ewrt = r20*ewtabscale;
345 felec = ewtab[ewitab]+eweps*ewtab[ewitab+1];
346 velec = qq20*(rinv20-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
347 felec = qq20*rinv20*(rinvsq20-felec);
350 d = (d>0.0) ? d : 0.0;
352 sw = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
354 dsw = d2*(swF2+d*(swF3+d*swF4));
356 /* Evaluate switch function */
357 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
358 felec = felec*sw - rinv20*velec*dsw;
361 /* Update potential sums from outer loop */
366 /* Calculate temporary vectorial force */
371 /* Update vectorial force */
375 f[j_coord_offset+DIM*0+XX] -= tx;
376 f[j_coord_offset+DIM*0+YY] -= ty;
377 f[j_coord_offset+DIM*0+ZZ] -= tz;
381 /* Inner loop uses 193 flops */
383 /* End of innermost loop */
386 f[i_coord_offset+DIM*0+XX] += fix0;
387 f[i_coord_offset+DIM*0+YY] += fiy0;
388 f[i_coord_offset+DIM*0+ZZ] += fiz0;
392 f[i_coord_offset+DIM*1+XX] += fix1;
393 f[i_coord_offset+DIM*1+YY] += fiy1;
394 f[i_coord_offset+DIM*1+ZZ] += fiz1;
398 f[i_coord_offset+DIM*2+XX] += fix2;
399 f[i_coord_offset+DIM*2+YY] += fiy2;
400 f[i_coord_offset+DIM*2+ZZ] += fiz2;
404 fshift[i_shift_offset+XX] += tx;
405 fshift[i_shift_offset+YY] += ty;
406 fshift[i_shift_offset+ZZ] += tz;
409 /* Update potential energies */
410 kernel_data->energygrp_elec[ggid] += velecsum;
411 kernel_data->energygrp_vdw[ggid] += vvdwsum;
413 /* Increment number of inner iterations */
414 inneriter += j_index_end - j_index_start;
416 /* Outer loop uses 32 flops */
419 /* Increment number of outer iterations */
422 /* Update outer/inner flops */
424 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*32 + inneriter*193);
427 * Gromacs nonbonded kernel: nb_kernel_ElecEwSw_VdwLJSw_GeomW3P1_F_c
428 * Electrostatics interaction: Ewald
429 * VdW interaction: LennardJones
430 * Geometry: Water3-Particle
431 * Calculate force/pot: Force
434 nb_kernel_ElecEwSw_VdwLJSw_GeomW3P1_F_c
435 (t_nblist * gmx_restrict nlist,
436 rvec * gmx_restrict xx,
437 rvec * gmx_restrict ff,
438 t_forcerec * gmx_restrict fr,
439 t_mdatoms * gmx_restrict mdatoms,
440 nb_kernel_data_t * gmx_restrict kernel_data,
441 t_nrnb * gmx_restrict nrnb)
443 int i_shift_offset,i_coord_offset,j_coord_offset;
444 int j_index_start,j_index_end;
445 int nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
446 real shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
447 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
448 real *shiftvec,*fshift,*x,*f;
450 real ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
452 real ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
454 real ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
456 real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
457 real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
458 real dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
459 real dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
460 real velec,felec,velecsum,facel,crf,krf,krf2;
463 real rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
467 real ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
469 real rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
476 jindex = nlist->jindex;
478 shiftidx = nlist->shift;
480 shiftvec = fr->shift_vec[0];
481 fshift = fr->fshift[0];
483 charge = mdatoms->chargeA;
484 nvdwtype = fr->ntype;
486 vdwtype = mdatoms->typeA;
488 sh_ewald = fr->ic->sh_ewald;
489 ewtab = fr->ic->tabq_coul_FDV0;
490 ewtabscale = fr->ic->tabq_scale;
491 ewtabhalfspace = 0.5/ewtabscale;
493 /* Setup water-specific parameters */
494 inr = nlist->iinr[0];
495 iq0 = facel*charge[inr+0];
496 iq1 = facel*charge[inr+1];
497 iq2 = facel*charge[inr+2];
498 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
500 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
501 rcutoff = fr->rcoulomb;
502 rcutoff2 = rcutoff*rcutoff;
504 rswitch = fr->rcoulomb_switch;
505 /* Setup switch parameters */
507 swV3 = -10.0/(d*d*d);
508 swV4 = 15.0/(d*d*d*d);
509 swV5 = -6.0/(d*d*d*d*d);
510 swF2 = -30.0/(d*d*d);
511 swF3 = 60.0/(d*d*d*d);
512 swF4 = -30.0/(d*d*d*d*d);
517 /* Start outer loop over neighborlists */
518 for(iidx=0; iidx<nri; iidx++)
520 /* Load shift vector for this list */
521 i_shift_offset = DIM*shiftidx[iidx];
522 shX = shiftvec[i_shift_offset+XX];
523 shY = shiftvec[i_shift_offset+YY];
524 shZ = shiftvec[i_shift_offset+ZZ];
526 /* Load limits for loop over neighbors */
527 j_index_start = jindex[iidx];
528 j_index_end = jindex[iidx+1];
530 /* Get outer coordinate index */
532 i_coord_offset = DIM*inr;
534 /* Load i particle coords and add shift vector */
535 ix0 = shX + x[i_coord_offset+DIM*0+XX];
536 iy0 = shY + x[i_coord_offset+DIM*0+YY];
537 iz0 = shZ + x[i_coord_offset+DIM*0+ZZ];
538 ix1 = shX + x[i_coord_offset+DIM*1+XX];
539 iy1 = shY + x[i_coord_offset+DIM*1+YY];
540 iz1 = shZ + x[i_coord_offset+DIM*1+ZZ];
541 ix2 = shX + x[i_coord_offset+DIM*2+XX];
542 iy2 = shY + x[i_coord_offset+DIM*2+YY];
543 iz2 = shZ + x[i_coord_offset+DIM*2+ZZ];
555 /* Start inner kernel loop */
556 for(jidx=j_index_start; jidx<j_index_end; jidx++)
558 /* Get j neighbor index, and coordinate index */
560 j_coord_offset = DIM*jnr;
562 /* load j atom coordinates */
563 jx0 = x[j_coord_offset+DIM*0+XX];
564 jy0 = x[j_coord_offset+DIM*0+YY];
565 jz0 = x[j_coord_offset+DIM*0+ZZ];
567 /* Calculate displacement vector */
578 /* Calculate squared distance and things based on it */
579 rsq00 = dx00*dx00+dy00*dy00+dz00*dz00;
580 rsq10 = dx10*dx10+dy10*dy10+dz10*dz10;
581 rsq20 = dx20*dx20+dy20*dy20+dz20*dz20;
583 rinv00 = gmx_invsqrt(rsq00);
584 rinv10 = gmx_invsqrt(rsq10);
585 rinv20 = gmx_invsqrt(rsq20);
587 rinvsq00 = rinv00*rinv00;
588 rinvsq10 = rinv10*rinv10;
589 rinvsq20 = rinv20*rinv20;
591 /* Load parameters for j particles */
593 vdwjidx0 = 2*vdwtype[jnr+0];
595 /**************************
596 * CALCULATE INTERACTIONS *
597 **************************/
605 c6_00 = vdwparam[vdwioffset0+vdwjidx0];
606 c12_00 = vdwparam[vdwioffset0+vdwjidx0+1];
608 /* EWALD ELECTROSTATICS */
610 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
611 ewrt = r00*ewtabscale;
615 felec = ewtab[ewitab]+eweps*ewtab[ewitab+1];
616 velec = qq00*(rinv00-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
617 felec = qq00*rinv00*(rinvsq00-felec);
619 /* LENNARD-JONES DISPERSION/REPULSION */
621 rinvsix = rinvsq00*rinvsq00*rinvsq00;
622 vvdw6 = c6_00*rinvsix;
623 vvdw12 = c12_00*rinvsix*rinvsix;
624 vvdw = vvdw12*(1.0/12.0) - vvdw6*(1.0/6.0);
625 fvdw = (vvdw12-vvdw6)*rinvsq00;
628 d = (d>0.0) ? d : 0.0;
630 sw = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
632 dsw = d2*(swF2+d*(swF3+d*swF4));
634 /* Evaluate switch function */
635 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
636 felec = felec*sw - rinv00*velec*dsw;
637 fvdw = fvdw*sw - rinv00*vvdw*dsw;
641 /* Calculate temporary vectorial force */
646 /* Update vectorial force */
650 f[j_coord_offset+DIM*0+XX] -= tx;
651 f[j_coord_offset+DIM*0+YY] -= ty;
652 f[j_coord_offset+DIM*0+ZZ] -= tz;
656 /**************************
657 * CALCULATE INTERACTIONS *
658 **************************/
667 /* EWALD ELECTROSTATICS */
669 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
670 ewrt = r10*ewtabscale;
674 felec = ewtab[ewitab]+eweps*ewtab[ewitab+1];
675 velec = qq10*(rinv10-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
676 felec = qq10*rinv10*(rinvsq10-felec);
679 d = (d>0.0) ? d : 0.0;
681 sw = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
683 dsw = d2*(swF2+d*(swF3+d*swF4));
685 /* Evaluate switch function */
686 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
687 felec = felec*sw - rinv10*velec*dsw;
691 /* Calculate temporary vectorial force */
696 /* Update vectorial force */
700 f[j_coord_offset+DIM*0+XX] -= tx;
701 f[j_coord_offset+DIM*0+YY] -= ty;
702 f[j_coord_offset+DIM*0+ZZ] -= tz;
706 /**************************
707 * CALCULATE INTERACTIONS *
708 **************************/
717 /* EWALD ELECTROSTATICS */
719 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
720 ewrt = r20*ewtabscale;
724 felec = ewtab[ewitab]+eweps*ewtab[ewitab+1];
725 velec = qq20*(rinv20-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
726 felec = qq20*rinv20*(rinvsq20-felec);
729 d = (d>0.0) ? d : 0.0;
731 sw = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
733 dsw = d2*(swF2+d*(swF3+d*swF4));
735 /* Evaluate switch function */
736 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
737 felec = felec*sw - rinv20*velec*dsw;
741 /* Calculate temporary vectorial force */
746 /* Update vectorial force */
750 f[j_coord_offset+DIM*0+XX] -= tx;
751 f[j_coord_offset+DIM*0+YY] -= ty;
752 f[j_coord_offset+DIM*0+ZZ] -= tz;
756 /* Inner loop uses 185 flops */
758 /* End of innermost loop */
761 f[i_coord_offset+DIM*0+XX] += fix0;
762 f[i_coord_offset+DIM*0+YY] += fiy0;
763 f[i_coord_offset+DIM*0+ZZ] += fiz0;
767 f[i_coord_offset+DIM*1+XX] += fix1;
768 f[i_coord_offset+DIM*1+YY] += fiy1;
769 f[i_coord_offset+DIM*1+ZZ] += fiz1;
773 f[i_coord_offset+DIM*2+XX] += fix2;
774 f[i_coord_offset+DIM*2+YY] += fiy2;
775 f[i_coord_offset+DIM*2+ZZ] += fiz2;
779 fshift[i_shift_offset+XX] += tx;
780 fshift[i_shift_offset+YY] += ty;
781 fshift[i_shift_offset+ZZ] += tz;
783 /* Increment number of inner iterations */
784 inneriter += j_index_end - j_index_start;
786 /* Outer loop uses 30 flops */
789 /* Increment number of outer iterations */
792 /* Update outer/inner flops */
794 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*30 + inneriter*185);