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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_ElecEwSw_VdwLJSw_GeomW4W4_VF_c
51 * Electrostatics interaction: Ewald
52 * VdW interaction: LennardJones
53 * Geometry: Water4-Water4
54 * Calculate force/pot: PotentialAndForce
57 nb_kernel_ElecEwSw_VdwLJSw_GeomW4W4_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;
83 real jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
85 real jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
87 real jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
88 real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
89 real dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
90 real dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
91 real dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13,cexp1_13,cexp2_13;
92 real dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
93 real dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
94 real dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23,cexp1_23,cexp2_23;
95 real dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31,cexp1_31,cexp2_31;
96 real dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32,cexp1_32,cexp2_32;
97 real dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33,cexp1_33,cexp2_33;
98 real velec,felec,velecsum,facel,crf,krf,krf2;
101 real rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
105 real ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
107 real rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
114 jindex = nlist->jindex;
116 shiftidx = nlist->shift;
118 shiftvec = fr->shift_vec[0];
119 fshift = fr->fshift[0];
121 charge = mdatoms->chargeA;
122 nvdwtype = fr->ntype;
124 vdwtype = mdatoms->typeA;
126 sh_ewald = fr->ic->sh_ewald;
127 ewtab = fr->ic->tabq_coul_FDV0;
128 ewtabscale = fr->ic->tabq_scale;
129 ewtabhalfspace = 0.5/ewtabscale;
131 /* Setup water-specific parameters */
132 inr = nlist->iinr[0];
133 iq1 = facel*charge[inr+1];
134 iq2 = facel*charge[inr+2];
135 iq3 = facel*charge[inr+3];
136 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
141 vdwjidx0 = 2*vdwtype[inr+0];
142 c6_00 = vdwparam[vdwioffset0+vdwjidx0];
143 c12_00 = vdwparam[vdwioffset0+vdwjidx0+1];
154 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
155 rcutoff = fr->rcoulomb;
156 rcutoff2 = rcutoff*rcutoff;
158 rswitch = fr->rcoulomb_switch;
159 /* Setup switch parameters */
161 swV3 = -10.0/(d*d*d);
162 swV4 = 15.0/(d*d*d*d);
163 swV5 = -6.0/(d*d*d*d*d);
164 swF2 = -30.0/(d*d*d);
165 swF3 = 60.0/(d*d*d*d);
166 swF4 = -30.0/(d*d*d*d*d);
171 /* Start outer loop over neighborlists */
172 for(iidx=0; iidx<nri; iidx++)
174 /* Load shift vector for this list */
175 i_shift_offset = DIM*shiftidx[iidx];
176 shX = shiftvec[i_shift_offset+XX];
177 shY = shiftvec[i_shift_offset+YY];
178 shZ = shiftvec[i_shift_offset+ZZ];
180 /* Load limits for loop over neighbors */
181 j_index_start = jindex[iidx];
182 j_index_end = jindex[iidx+1];
184 /* Get outer coordinate index */
186 i_coord_offset = DIM*inr;
188 /* Load i particle coords and add shift vector */
189 ix0 = shX + x[i_coord_offset+DIM*0+XX];
190 iy0 = shY + x[i_coord_offset+DIM*0+YY];
191 iz0 = shZ + x[i_coord_offset+DIM*0+ZZ];
192 ix1 = shX + x[i_coord_offset+DIM*1+XX];
193 iy1 = shY + x[i_coord_offset+DIM*1+YY];
194 iz1 = shZ + x[i_coord_offset+DIM*1+ZZ];
195 ix2 = shX + x[i_coord_offset+DIM*2+XX];
196 iy2 = shY + x[i_coord_offset+DIM*2+YY];
197 iz2 = shZ + x[i_coord_offset+DIM*2+ZZ];
198 ix3 = shX + x[i_coord_offset+DIM*3+XX];
199 iy3 = shY + x[i_coord_offset+DIM*3+YY];
200 iz3 = shZ + x[i_coord_offset+DIM*3+ZZ];
215 /* Reset potential sums */
219 /* Start inner kernel loop */
220 for(jidx=j_index_start; jidx<j_index_end; jidx++)
222 /* Get j neighbor index, and coordinate index */
224 j_coord_offset = DIM*jnr;
226 /* load j atom coordinates */
227 jx0 = x[j_coord_offset+DIM*0+XX];
228 jy0 = x[j_coord_offset+DIM*0+YY];
229 jz0 = x[j_coord_offset+DIM*0+ZZ];
230 jx1 = x[j_coord_offset+DIM*1+XX];
231 jy1 = x[j_coord_offset+DIM*1+YY];
232 jz1 = x[j_coord_offset+DIM*1+ZZ];
233 jx2 = x[j_coord_offset+DIM*2+XX];
234 jy2 = x[j_coord_offset+DIM*2+YY];
235 jz2 = x[j_coord_offset+DIM*2+ZZ];
236 jx3 = x[j_coord_offset+DIM*3+XX];
237 jy3 = x[j_coord_offset+DIM*3+YY];
238 jz3 = x[j_coord_offset+DIM*3+ZZ];
240 /* Calculate displacement vector */
272 /* Calculate squared distance and things based on it */
273 rsq00 = dx00*dx00+dy00*dy00+dz00*dz00;
274 rsq11 = dx11*dx11+dy11*dy11+dz11*dz11;
275 rsq12 = dx12*dx12+dy12*dy12+dz12*dz12;
276 rsq13 = dx13*dx13+dy13*dy13+dz13*dz13;
277 rsq21 = dx21*dx21+dy21*dy21+dz21*dz21;
278 rsq22 = dx22*dx22+dy22*dy22+dz22*dz22;
279 rsq23 = dx23*dx23+dy23*dy23+dz23*dz23;
280 rsq31 = dx31*dx31+dy31*dy31+dz31*dz31;
281 rsq32 = dx32*dx32+dy32*dy32+dz32*dz32;
282 rsq33 = dx33*dx33+dy33*dy33+dz33*dz33;
284 rinv00 = gmx_invsqrt(rsq00);
285 rinv11 = gmx_invsqrt(rsq11);
286 rinv12 = gmx_invsqrt(rsq12);
287 rinv13 = gmx_invsqrt(rsq13);
288 rinv21 = gmx_invsqrt(rsq21);
289 rinv22 = gmx_invsqrt(rsq22);
290 rinv23 = gmx_invsqrt(rsq23);
291 rinv31 = gmx_invsqrt(rsq31);
292 rinv32 = gmx_invsqrt(rsq32);
293 rinv33 = gmx_invsqrt(rsq33);
295 rinvsq00 = rinv00*rinv00;
296 rinvsq11 = rinv11*rinv11;
297 rinvsq12 = rinv12*rinv12;
298 rinvsq13 = rinv13*rinv13;
299 rinvsq21 = rinv21*rinv21;
300 rinvsq22 = rinv22*rinv22;
301 rinvsq23 = rinv23*rinv23;
302 rinvsq31 = rinv31*rinv31;
303 rinvsq32 = rinv32*rinv32;
304 rinvsq33 = rinv33*rinv33;
306 /**************************
307 * CALCULATE INTERACTIONS *
308 **************************/
315 /* LENNARD-JONES DISPERSION/REPULSION */
317 rinvsix = rinvsq00*rinvsq00*rinvsq00;
318 vvdw6 = c6_00*rinvsix;
319 vvdw12 = c12_00*rinvsix*rinvsix;
320 vvdw = vvdw12*(1.0/12.0) - vvdw6*(1.0/6.0);
321 fvdw = (vvdw12-vvdw6)*rinvsq00;
324 d = (d>0.0) ? d : 0.0;
326 sw = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
328 dsw = d2*(swF2+d*(swF3+d*swF4));
330 /* Evaluate switch function */
331 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
332 fvdw = fvdw*sw - rinv00*vvdw*dsw;
335 /* Update potential sums from outer loop */
340 /* Calculate temporary vectorial force */
345 /* Update vectorial force */
349 f[j_coord_offset+DIM*0+XX] -= tx;
350 f[j_coord_offset+DIM*0+YY] -= ty;
351 f[j_coord_offset+DIM*0+ZZ] -= tz;
355 /**************************
356 * CALCULATE INTERACTIONS *
357 **************************/
364 /* EWALD ELECTROSTATICS */
366 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
367 ewrt = r11*ewtabscale;
371 felec = ewtab[ewitab]+eweps*ewtab[ewitab+1];
372 velec = qq11*(rinv11-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
373 felec = qq11*rinv11*(rinvsq11-felec);
376 d = (d>0.0) ? d : 0.0;
378 sw = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
380 dsw = d2*(swF2+d*(swF3+d*swF4));
382 /* Evaluate switch function */
383 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
384 felec = felec*sw - rinv11*velec*dsw;
387 /* Update potential sums from outer loop */
392 /* Calculate temporary vectorial force */
397 /* Update vectorial force */
401 f[j_coord_offset+DIM*1+XX] -= tx;
402 f[j_coord_offset+DIM*1+YY] -= ty;
403 f[j_coord_offset+DIM*1+ZZ] -= tz;
407 /**************************
408 * CALCULATE INTERACTIONS *
409 **************************/
416 /* EWALD ELECTROSTATICS */
418 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
419 ewrt = r12*ewtabscale;
423 felec = ewtab[ewitab]+eweps*ewtab[ewitab+1];
424 velec = qq12*(rinv12-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
425 felec = qq12*rinv12*(rinvsq12-felec);
428 d = (d>0.0) ? d : 0.0;
430 sw = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
432 dsw = d2*(swF2+d*(swF3+d*swF4));
434 /* Evaluate switch function */
435 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
436 felec = felec*sw - rinv12*velec*dsw;
439 /* Update potential sums from outer loop */
444 /* Calculate temporary vectorial force */
449 /* Update vectorial force */
453 f[j_coord_offset+DIM*2+XX] -= tx;
454 f[j_coord_offset+DIM*2+YY] -= ty;
455 f[j_coord_offset+DIM*2+ZZ] -= tz;
459 /**************************
460 * CALCULATE INTERACTIONS *
461 **************************/
468 /* EWALD ELECTROSTATICS */
470 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
471 ewrt = r13*ewtabscale;
475 felec = ewtab[ewitab]+eweps*ewtab[ewitab+1];
476 velec = qq13*(rinv13-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
477 felec = qq13*rinv13*(rinvsq13-felec);
480 d = (d>0.0) ? d : 0.0;
482 sw = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
484 dsw = d2*(swF2+d*(swF3+d*swF4));
486 /* Evaluate switch function */
487 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
488 felec = felec*sw - rinv13*velec*dsw;
491 /* Update potential sums from outer loop */
496 /* Calculate temporary vectorial force */
501 /* Update vectorial force */
505 f[j_coord_offset+DIM*3+XX] -= tx;
506 f[j_coord_offset+DIM*3+YY] -= ty;
507 f[j_coord_offset+DIM*3+ZZ] -= tz;
511 /**************************
512 * CALCULATE INTERACTIONS *
513 **************************/
520 /* EWALD ELECTROSTATICS */
522 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
523 ewrt = r21*ewtabscale;
527 felec = ewtab[ewitab]+eweps*ewtab[ewitab+1];
528 velec = qq21*(rinv21-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
529 felec = qq21*rinv21*(rinvsq21-felec);
532 d = (d>0.0) ? d : 0.0;
534 sw = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
536 dsw = d2*(swF2+d*(swF3+d*swF4));
538 /* Evaluate switch function */
539 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
540 felec = felec*sw - rinv21*velec*dsw;
543 /* Update potential sums from outer loop */
548 /* Calculate temporary vectorial force */
553 /* Update vectorial force */
557 f[j_coord_offset+DIM*1+XX] -= tx;
558 f[j_coord_offset+DIM*1+YY] -= ty;
559 f[j_coord_offset+DIM*1+ZZ] -= tz;
563 /**************************
564 * CALCULATE INTERACTIONS *
565 **************************/
572 /* EWALD ELECTROSTATICS */
574 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
575 ewrt = r22*ewtabscale;
579 felec = ewtab[ewitab]+eweps*ewtab[ewitab+1];
580 velec = qq22*(rinv22-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
581 felec = qq22*rinv22*(rinvsq22-felec);
584 d = (d>0.0) ? d : 0.0;
586 sw = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
588 dsw = d2*(swF2+d*(swF3+d*swF4));
590 /* Evaluate switch function */
591 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
592 felec = felec*sw - rinv22*velec*dsw;
595 /* Update potential sums from outer loop */
600 /* Calculate temporary vectorial force */
605 /* Update vectorial force */
609 f[j_coord_offset+DIM*2+XX] -= tx;
610 f[j_coord_offset+DIM*2+YY] -= ty;
611 f[j_coord_offset+DIM*2+ZZ] -= tz;
615 /**************************
616 * CALCULATE INTERACTIONS *
617 **************************/
624 /* EWALD ELECTROSTATICS */
626 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
627 ewrt = r23*ewtabscale;
631 felec = ewtab[ewitab]+eweps*ewtab[ewitab+1];
632 velec = qq23*(rinv23-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
633 felec = qq23*rinv23*(rinvsq23-felec);
636 d = (d>0.0) ? d : 0.0;
638 sw = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
640 dsw = d2*(swF2+d*(swF3+d*swF4));
642 /* Evaluate switch function */
643 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
644 felec = felec*sw - rinv23*velec*dsw;
647 /* Update potential sums from outer loop */
652 /* Calculate temporary vectorial force */
657 /* Update vectorial force */
661 f[j_coord_offset+DIM*3+XX] -= tx;
662 f[j_coord_offset+DIM*3+YY] -= ty;
663 f[j_coord_offset+DIM*3+ZZ] -= tz;
667 /**************************
668 * CALCULATE INTERACTIONS *
669 **************************/
676 /* EWALD ELECTROSTATICS */
678 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
679 ewrt = r31*ewtabscale;
683 felec = ewtab[ewitab]+eweps*ewtab[ewitab+1];
684 velec = qq31*(rinv31-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
685 felec = qq31*rinv31*(rinvsq31-felec);
688 d = (d>0.0) ? d : 0.0;
690 sw = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
692 dsw = d2*(swF2+d*(swF3+d*swF4));
694 /* Evaluate switch function */
695 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
696 felec = felec*sw - rinv31*velec*dsw;
699 /* Update potential sums from outer loop */
704 /* Calculate temporary vectorial force */
709 /* Update vectorial force */
713 f[j_coord_offset+DIM*1+XX] -= tx;
714 f[j_coord_offset+DIM*1+YY] -= ty;
715 f[j_coord_offset+DIM*1+ZZ] -= tz;
719 /**************************
720 * CALCULATE INTERACTIONS *
721 **************************/
728 /* EWALD ELECTROSTATICS */
730 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
731 ewrt = r32*ewtabscale;
735 felec = ewtab[ewitab]+eweps*ewtab[ewitab+1];
736 velec = qq32*(rinv32-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
737 felec = qq32*rinv32*(rinvsq32-felec);
740 d = (d>0.0) ? d : 0.0;
742 sw = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
744 dsw = d2*(swF2+d*(swF3+d*swF4));
746 /* Evaluate switch function */
747 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
748 felec = felec*sw - rinv32*velec*dsw;
751 /* Update potential sums from outer loop */
756 /* Calculate temporary vectorial force */
761 /* Update vectorial force */
765 f[j_coord_offset+DIM*2+XX] -= tx;
766 f[j_coord_offset+DIM*2+YY] -= ty;
767 f[j_coord_offset+DIM*2+ZZ] -= tz;
771 /**************************
772 * CALCULATE INTERACTIONS *
773 **************************/
780 /* EWALD ELECTROSTATICS */
782 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
783 ewrt = r33*ewtabscale;
787 felec = ewtab[ewitab]+eweps*ewtab[ewitab+1];
788 velec = qq33*(rinv33-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
789 felec = qq33*rinv33*(rinvsq33-felec);
792 d = (d>0.0) ? d : 0.0;
794 sw = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
796 dsw = d2*(swF2+d*(swF3+d*swF4));
798 /* Evaluate switch function */
799 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
800 felec = felec*sw - rinv33*velec*dsw;
803 /* Update potential sums from outer loop */
808 /* Calculate temporary vectorial force */
813 /* Update vectorial force */
817 f[j_coord_offset+DIM*3+XX] -= tx;
818 f[j_coord_offset+DIM*3+YY] -= ty;
819 f[j_coord_offset+DIM*3+ZZ] -= tz;
823 /* Inner loop uses 575 flops */
825 /* End of innermost loop */
828 f[i_coord_offset+DIM*0+XX] += fix0;
829 f[i_coord_offset+DIM*0+YY] += fiy0;
830 f[i_coord_offset+DIM*0+ZZ] += fiz0;
834 f[i_coord_offset+DIM*1+XX] += fix1;
835 f[i_coord_offset+DIM*1+YY] += fiy1;
836 f[i_coord_offset+DIM*1+ZZ] += fiz1;
840 f[i_coord_offset+DIM*2+XX] += fix2;
841 f[i_coord_offset+DIM*2+YY] += fiy2;
842 f[i_coord_offset+DIM*2+ZZ] += fiz2;
846 f[i_coord_offset+DIM*3+XX] += fix3;
847 f[i_coord_offset+DIM*3+YY] += fiy3;
848 f[i_coord_offset+DIM*3+ZZ] += fiz3;
852 fshift[i_shift_offset+XX] += tx;
853 fshift[i_shift_offset+YY] += ty;
854 fshift[i_shift_offset+ZZ] += tz;
857 /* Update potential energies */
858 kernel_data->energygrp_elec[ggid] += velecsum;
859 kernel_data->energygrp_vdw[ggid] += vvdwsum;
861 /* Increment number of inner iterations */
862 inneriter += j_index_end - j_index_start;
864 /* Outer loop uses 41 flops */
867 /* Increment number of outer iterations */
870 /* Update outer/inner flops */
872 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*41 + inneriter*575);
875 * Gromacs nonbonded kernel: nb_kernel_ElecEwSw_VdwLJSw_GeomW4W4_F_c
876 * Electrostatics interaction: Ewald
877 * VdW interaction: LennardJones
878 * Geometry: Water4-Water4
879 * Calculate force/pot: Force
882 nb_kernel_ElecEwSw_VdwLJSw_GeomW4W4_F_c
883 (t_nblist * gmx_restrict nlist,
884 rvec * gmx_restrict xx,
885 rvec * gmx_restrict ff,
886 t_forcerec * gmx_restrict fr,
887 t_mdatoms * gmx_restrict mdatoms,
888 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
889 t_nrnb * gmx_restrict nrnb)
891 int i_shift_offset,i_coord_offset,j_coord_offset;
892 int j_index_start,j_index_end;
893 int nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
894 real shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
895 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
896 real *shiftvec,*fshift,*x,*f;
898 real ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
900 real ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
902 real ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
904 real ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
906 real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
908 real jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
910 real jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
912 real jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
913 real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
914 real dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
915 real dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
916 real dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13,cexp1_13,cexp2_13;
917 real dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
918 real dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
919 real dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23,cexp1_23,cexp2_23;
920 real dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31,cexp1_31,cexp2_31;
921 real dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32,cexp1_32,cexp2_32;
922 real dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33,cexp1_33,cexp2_33;
923 real velec,felec,velecsum,facel,crf,krf,krf2;
926 real rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
930 real ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
932 real rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
939 jindex = nlist->jindex;
941 shiftidx = nlist->shift;
943 shiftvec = fr->shift_vec[0];
944 fshift = fr->fshift[0];
946 charge = mdatoms->chargeA;
947 nvdwtype = fr->ntype;
949 vdwtype = mdatoms->typeA;
951 sh_ewald = fr->ic->sh_ewald;
952 ewtab = fr->ic->tabq_coul_FDV0;
953 ewtabscale = fr->ic->tabq_scale;
954 ewtabhalfspace = 0.5/ewtabscale;
956 /* Setup water-specific parameters */
957 inr = nlist->iinr[0];
958 iq1 = facel*charge[inr+1];
959 iq2 = facel*charge[inr+2];
960 iq3 = facel*charge[inr+3];
961 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
966 vdwjidx0 = 2*vdwtype[inr+0];
967 c6_00 = vdwparam[vdwioffset0+vdwjidx0];
968 c12_00 = vdwparam[vdwioffset0+vdwjidx0+1];
979 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
980 rcutoff = fr->rcoulomb;
981 rcutoff2 = rcutoff*rcutoff;
983 rswitch = fr->rcoulomb_switch;
984 /* Setup switch parameters */
986 swV3 = -10.0/(d*d*d);
987 swV4 = 15.0/(d*d*d*d);
988 swV5 = -6.0/(d*d*d*d*d);
989 swF2 = -30.0/(d*d*d);
990 swF3 = 60.0/(d*d*d*d);
991 swF4 = -30.0/(d*d*d*d*d);
996 /* Start outer loop over neighborlists */
997 for(iidx=0; iidx<nri; iidx++)
999 /* Load shift vector for this list */
1000 i_shift_offset = DIM*shiftidx[iidx];
1001 shX = shiftvec[i_shift_offset+XX];
1002 shY = shiftvec[i_shift_offset+YY];
1003 shZ = shiftvec[i_shift_offset+ZZ];
1005 /* Load limits for loop over neighbors */
1006 j_index_start = jindex[iidx];
1007 j_index_end = jindex[iidx+1];
1009 /* Get outer coordinate index */
1011 i_coord_offset = DIM*inr;
1013 /* Load i particle coords and add shift vector */
1014 ix0 = shX + x[i_coord_offset+DIM*0+XX];
1015 iy0 = shY + x[i_coord_offset+DIM*0+YY];
1016 iz0 = shZ + x[i_coord_offset+DIM*0+ZZ];
1017 ix1 = shX + x[i_coord_offset+DIM*1+XX];
1018 iy1 = shY + x[i_coord_offset+DIM*1+YY];
1019 iz1 = shZ + x[i_coord_offset+DIM*1+ZZ];
1020 ix2 = shX + x[i_coord_offset+DIM*2+XX];
1021 iy2 = shY + x[i_coord_offset+DIM*2+YY];
1022 iz2 = shZ + x[i_coord_offset+DIM*2+ZZ];
1023 ix3 = shX + x[i_coord_offset+DIM*3+XX];
1024 iy3 = shY + x[i_coord_offset+DIM*3+YY];
1025 iz3 = shZ + x[i_coord_offset+DIM*3+ZZ];
1040 /* Start inner kernel loop */
1041 for(jidx=j_index_start; jidx<j_index_end; jidx++)
1043 /* Get j neighbor index, and coordinate index */
1045 j_coord_offset = DIM*jnr;
1047 /* load j atom coordinates */
1048 jx0 = x[j_coord_offset+DIM*0+XX];
1049 jy0 = x[j_coord_offset+DIM*0+YY];
1050 jz0 = x[j_coord_offset+DIM*0+ZZ];
1051 jx1 = x[j_coord_offset+DIM*1+XX];
1052 jy1 = x[j_coord_offset+DIM*1+YY];
1053 jz1 = x[j_coord_offset+DIM*1+ZZ];
1054 jx2 = x[j_coord_offset+DIM*2+XX];
1055 jy2 = x[j_coord_offset+DIM*2+YY];
1056 jz2 = x[j_coord_offset+DIM*2+ZZ];
1057 jx3 = x[j_coord_offset+DIM*3+XX];
1058 jy3 = x[j_coord_offset+DIM*3+YY];
1059 jz3 = x[j_coord_offset+DIM*3+ZZ];
1061 /* Calculate displacement vector */
1093 /* Calculate squared distance and things based on it */
1094 rsq00 = dx00*dx00+dy00*dy00+dz00*dz00;
1095 rsq11 = dx11*dx11+dy11*dy11+dz11*dz11;
1096 rsq12 = dx12*dx12+dy12*dy12+dz12*dz12;
1097 rsq13 = dx13*dx13+dy13*dy13+dz13*dz13;
1098 rsq21 = dx21*dx21+dy21*dy21+dz21*dz21;
1099 rsq22 = dx22*dx22+dy22*dy22+dz22*dz22;
1100 rsq23 = dx23*dx23+dy23*dy23+dz23*dz23;
1101 rsq31 = dx31*dx31+dy31*dy31+dz31*dz31;
1102 rsq32 = dx32*dx32+dy32*dy32+dz32*dz32;
1103 rsq33 = dx33*dx33+dy33*dy33+dz33*dz33;
1105 rinv00 = gmx_invsqrt(rsq00);
1106 rinv11 = gmx_invsqrt(rsq11);
1107 rinv12 = gmx_invsqrt(rsq12);
1108 rinv13 = gmx_invsqrt(rsq13);
1109 rinv21 = gmx_invsqrt(rsq21);
1110 rinv22 = gmx_invsqrt(rsq22);
1111 rinv23 = gmx_invsqrt(rsq23);
1112 rinv31 = gmx_invsqrt(rsq31);
1113 rinv32 = gmx_invsqrt(rsq32);
1114 rinv33 = gmx_invsqrt(rsq33);
1116 rinvsq00 = rinv00*rinv00;
1117 rinvsq11 = rinv11*rinv11;
1118 rinvsq12 = rinv12*rinv12;
1119 rinvsq13 = rinv13*rinv13;
1120 rinvsq21 = rinv21*rinv21;
1121 rinvsq22 = rinv22*rinv22;
1122 rinvsq23 = rinv23*rinv23;
1123 rinvsq31 = rinv31*rinv31;
1124 rinvsq32 = rinv32*rinv32;
1125 rinvsq33 = rinv33*rinv33;
1127 /**************************
1128 * CALCULATE INTERACTIONS *
1129 **************************/
1136 /* LENNARD-JONES DISPERSION/REPULSION */
1138 rinvsix = rinvsq00*rinvsq00*rinvsq00;
1139 vvdw6 = c6_00*rinvsix;
1140 vvdw12 = c12_00*rinvsix*rinvsix;
1141 vvdw = vvdw12*(1.0/12.0) - vvdw6*(1.0/6.0);
1142 fvdw = (vvdw12-vvdw6)*rinvsq00;
1145 d = (d>0.0) ? d : 0.0;
1147 sw = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
1149 dsw = d2*(swF2+d*(swF3+d*swF4));
1151 /* Evaluate switch function */
1152 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1153 fvdw = fvdw*sw - rinv00*vvdw*dsw;
1157 /* Calculate temporary vectorial force */
1162 /* Update vectorial force */
1166 f[j_coord_offset+DIM*0+XX] -= tx;
1167 f[j_coord_offset+DIM*0+YY] -= ty;
1168 f[j_coord_offset+DIM*0+ZZ] -= tz;
1172 /**************************
1173 * CALCULATE INTERACTIONS *
1174 **************************/
1181 /* EWALD ELECTROSTATICS */
1183 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1184 ewrt = r11*ewtabscale;
1186 eweps = ewrt-ewitab;
1188 felec = ewtab[ewitab]+eweps*ewtab[ewitab+1];
1189 velec = qq11*(rinv11-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
1190 felec = qq11*rinv11*(rinvsq11-felec);
1193 d = (d>0.0) ? d : 0.0;
1195 sw = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
1197 dsw = d2*(swF2+d*(swF3+d*swF4));
1199 /* Evaluate switch function */
1200 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1201 felec = felec*sw - rinv11*velec*dsw;
1205 /* Calculate temporary vectorial force */
1210 /* Update vectorial force */
1214 f[j_coord_offset+DIM*1+XX] -= tx;
1215 f[j_coord_offset+DIM*1+YY] -= ty;
1216 f[j_coord_offset+DIM*1+ZZ] -= tz;
1220 /**************************
1221 * CALCULATE INTERACTIONS *
1222 **************************/
1229 /* EWALD ELECTROSTATICS */
1231 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1232 ewrt = r12*ewtabscale;
1234 eweps = ewrt-ewitab;
1236 felec = ewtab[ewitab]+eweps*ewtab[ewitab+1];
1237 velec = qq12*(rinv12-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
1238 felec = qq12*rinv12*(rinvsq12-felec);
1241 d = (d>0.0) ? d : 0.0;
1243 sw = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
1245 dsw = d2*(swF2+d*(swF3+d*swF4));
1247 /* Evaluate switch function */
1248 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1249 felec = felec*sw - rinv12*velec*dsw;
1253 /* Calculate temporary vectorial force */
1258 /* Update vectorial force */
1262 f[j_coord_offset+DIM*2+XX] -= tx;
1263 f[j_coord_offset+DIM*2+YY] -= ty;
1264 f[j_coord_offset+DIM*2+ZZ] -= tz;
1268 /**************************
1269 * CALCULATE INTERACTIONS *
1270 **************************/
1277 /* EWALD ELECTROSTATICS */
1279 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1280 ewrt = r13*ewtabscale;
1282 eweps = ewrt-ewitab;
1284 felec = ewtab[ewitab]+eweps*ewtab[ewitab+1];
1285 velec = qq13*(rinv13-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
1286 felec = qq13*rinv13*(rinvsq13-felec);
1289 d = (d>0.0) ? d : 0.0;
1291 sw = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
1293 dsw = d2*(swF2+d*(swF3+d*swF4));
1295 /* Evaluate switch function */
1296 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1297 felec = felec*sw - rinv13*velec*dsw;
1301 /* Calculate temporary vectorial force */
1306 /* Update vectorial force */
1310 f[j_coord_offset+DIM*3+XX] -= tx;
1311 f[j_coord_offset+DIM*3+YY] -= ty;
1312 f[j_coord_offset+DIM*3+ZZ] -= tz;
1316 /**************************
1317 * CALCULATE INTERACTIONS *
1318 **************************/
1325 /* EWALD ELECTROSTATICS */
1327 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1328 ewrt = r21*ewtabscale;
1330 eweps = ewrt-ewitab;
1332 felec = ewtab[ewitab]+eweps*ewtab[ewitab+1];
1333 velec = qq21*(rinv21-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
1334 felec = qq21*rinv21*(rinvsq21-felec);
1337 d = (d>0.0) ? d : 0.0;
1339 sw = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
1341 dsw = d2*(swF2+d*(swF3+d*swF4));
1343 /* Evaluate switch function */
1344 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1345 felec = felec*sw - rinv21*velec*dsw;
1349 /* Calculate temporary vectorial force */
1354 /* Update vectorial force */
1358 f[j_coord_offset+DIM*1+XX] -= tx;
1359 f[j_coord_offset+DIM*1+YY] -= ty;
1360 f[j_coord_offset+DIM*1+ZZ] -= tz;
1364 /**************************
1365 * CALCULATE INTERACTIONS *
1366 **************************/
1373 /* EWALD ELECTROSTATICS */
1375 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1376 ewrt = r22*ewtabscale;
1378 eweps = ewrt-ewitab;
1380 felec = ewtab[ewitab]+eweps*ewtab[ewitab+1];
1381 velec = qq22*(rinv22-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
1382 felec = qq22*rinv22*(rinvsq22-felec);
1385 d = (d>0.0) ? d : 0.0;
1387 sw = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
1389 dsw = d2*(swF2+d*(swF3+d*swF4));
1391 /* Evaluate switch function */
1392 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1393 felec = felec*sw - rinv22*velec*dsw;
1397 /* Calculate temporary vectorial force */
1402 /* Update vectorial force */
1406 f[j_coord_offset+DIM*2+XX] -= tx;
1407 f[j_coord_offset+DIM*2+YY] -= ty;
1408 f[j_coord_offset+DIM*2+ZZ] -= tz;
1412 /**************************
1413 * CALCULATE INTERACTIONS *
1414 **************************/
1421 /* EWALD ELECTROSTATICS */
1423 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1424 ewrt = r23*ewtabscale;
1426 eweps = ewrt-ewitab;
1428 felec = ewtab[ewitab]+eweps*ewtab[ewitab+1];
1429 velec = qq23*(rinv23-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
1430 felec = qq23*rinv23*(rinvsq23-felec);
1433 d = (d>0.0) ? d : 0.0;
1435 sw = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
1437 dsw = d2*(swF2+d*(swF3+d*swF4));
1439 /* Evaluate switch function */
1440 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1441 felec = felec*sw - rinv23*velec*dsw;
1445 /* Calculate temporary vectorial force */
1450 /* Update vectorial force */
1454 f[j_coord_offset+DIM*3+XX] -= tx;
1455 f[j_coord_offset+DIM*3+YY] -= ty;
1456 f[j_coord_offset+DIM*3+ZZ] -= tz;
1460 /**************************
1461 * CALCULATE INTERACTIONS *
1462 **************************/
1469 /* EWALD ELECTROSTATICS */
1471 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1472 ewrt = r31*ewtabscale;
1474 eweps = ewrt-ewitab;
1476 felec = ewtab[ewitab]+eweps*ewtab[ewitab+1];
1477 velec = qq31*(rinv31-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
1478 felec = qq31*rinv31*(rinvsq31-felec);
1481 d = (d>0.0) ? d : 0.0;
1483 sw = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
1485 dsw = d2*(swF2+d*(swF3+d*swF4));
1487 /* Evaluate switch function */
1488 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1489 felec = felec*sw - rinv31*velec*dsw;
1493 /* Calculate temporary vectorial force */
1498 /* Update vectorial force */
1502 f[j_coord_offset+DIM*1+XX] -= tx;
1503 f[j_coord_offset+DIM*1+YY] -= ty;
1504 f[j_coord_offset+DIM*1+ZZ] -= tz;
1508 /**************************
1509 * CALCULATE INTERACTIONS *
1510 **************************/
1517 /* EWALD ELECTROSTATICS */
1519 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1520 ewrt = r32*ewtabscale;
1522 eweps = ewrt-ewitab;
1524 felec = ewtab[ewitab]+eweps*ewtab[ewitab+1];
1525 velec = qq32*(rinv32-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
1526 felec = qq32*rinv32*(rinvsq32-felec);
1529 d = (d>0.0) ? d : 0.0;
1531 sw = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
1533 dsw = d2*(swF2+d*(swF3+d*swF4));
1535 /* Evaluate switch function */
1536 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1537 felec = felec*sw - rinv32*velec*dsw;
1541 /* Calculate temporary vectorial force */
1546 /* Update vectorial force */
1550 f[j_coord_offset+DIM*2+XX] -= tx;
1551 f[j_coord_offset+DIM*2+YY] -= ty;
1552 f[j_coord_offset+DIM*2+ZZ] -= tz;
1556 /**************************
1557 * CALCULATE INTERACTIONS *
1558 **************************/
1565 /* EWALD ELECTROSTATICS */
1567 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1568 ewrt = r33*ewtabscale;
1570 eweps = ewrt-ewitab;
1572 felec = ewtab[ewitab]+eweps*ewtab[ewitab+1];
1573 velec = qq33*(rinv33-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
1574 felec = qq33*rinv33*(rinvsq33-felec);
1577 d = (d>0.0) ? d : 0.0;
1579 sw = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
1581 dsw = d2*(swF2+d*(swF3+d*swF4));
1583 /* Evaluate switch function */
1584 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1585 felec = felec*sw - rinv33*velec*dsw;
1589 /* Calculate temporary vectorial force */
1594 /* Update vectorial force */
1598 f[j_coord_offset+DIM*3+XX] -= tx;
1599 f[j_coord_offset+DIM*3+YY] -= ty;
1600 f[j_coord_offset+DIM*3+ZZ] -= tz;
1604 /* Inner loop uses 555 flops */
1606 /* End of innermost loop */
1609 f[i_coord_offset+DIM*0+XX] += fix0;
1610 f[i_coord_offset+DIM*0+YY] += fiy0;
1611 f[i_coord_offset+DIM*0+ZZ] += fiz0;
1615 f[i_coord_offset+DIM*1+XX] += fix1;
1616 f[i_coord_offset+DIM*1+YY] += fiy1;
1617 f[i_coord_offset+DIM*1+ZZ] += fiz1;
1621 f[i_coord_offset+DIM*2+XX] += fix2;
1622 f[i_coord_offset+DIM*2+YY] += fiy2;
1623 f[i_coord_offset+DIM*2+ZZ] += fiz2;
1627 f[i_coord_offset+DIM*3+XX] += fix3;
1628 f[i_coord_offset+DIM*3+YY] += fiy3;
1629 f[i_coord_offset+DIM*3+ZZ] += fiz3;
1633 fshift[i_shift_offset+XX] += tx;
1634 fshift[i_shift_offset+YY] += ty;
1635 fshift[i_shift_offset+ZZ] += tz;
1637 /* Increment number of inner iterations */
1638 inneriter += j_index_end - j_index_start;
1640 /* Outer loop uses 39 flops */
1643 /* Increment number of outer iterations */
1646 /* Update outer/inner flops */
1648 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*39 + inneriter*555);