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36 * Note: this file was generated by the GROMACS c kernel generator.
42 #include "../nb_kernel.h"
43 #include "gromacs/legacyheaders/types/simple.h"
44 #include "gromacs/math/vec.h"
45 #include "gromacs/legacyheaders/nrnb.h"
48 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwCSTab_GeomW4W4_VF_c
49 * Electrostatics interaction: CubicSplineTable
50 * VdW interaction: CubicSplineTable
51 * Geometry: Water4-Water4
52 * Calculate force/pot: PotentialAndForce
55 nb_kernel_ElecCSTab_VdwCSTab_GeomW4W4_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;
81 real jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
83 real jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
85 real jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
86 real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
87 real dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
88 real dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
89 real dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13,cexp1_13,cexp2_13;
90 real dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
91 real dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
92 real dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23,cexp1_23,cexp2_23;
93 real dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31,cexp1_31,cexp2_31;
94 real dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32,cexp1_32,cexp2_32;
95 real dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33,cexp1_33,cexp2_33;
96 real velec,felec,velecsum,facel,crf,krf,krf2;
99 real rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
103 real rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
111 jindex = nlist->jindex;
113 shiftidx = nlist->shift;
115 shiftvec = fr->shift_vec[0];
116 fshift = fr->fshift[0];
118 charge = mdatoms->chargeA;
119 nvdwtype = fr->ntype;
121 vdwtype = mdatoms->typeA;
123 vftab = kernel_data->table_elec_vdw->data;
124 vftabscale = kernel_data->table_elec_vdw->scale;
126 /* Setup water-specific parameters */
127 inr = nlist->iinr[0];
128 iq1 = facel*charge[inr+1];
129 iq2 = facel*charge[inr+2];
130 iq3 = facel*charge[inr+3];
131 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
136 vdwjidx0 = 2*vdwtype[inr+0];
137 c6_00 = vdwparam[vdwioffset0+vdwjidx0];
138 c12_00 = vdwparam[vdwioffset0+vdwjidx0+1];
152 /* Start outer loop over neighborlists */
153 for(iidx=0; iidx<nri; iidx++)
155 /* Load shift vector for this list */
156 i_shift_offset = DIM*shiftidx[iidx];
157 shX = shiftvec[i_shift_offset+XX];
158 shY = shiftvec[i_shift_offset+YY];
159 shZ = shiftvec[i_shift_offset+ZZ];
161 /* Load limits for loop over neighbors */
162 j_index_start = jindex[iidx];
163 j_index_end = jindex[iidx+1];
165 /* Get outer coordinate index */
167 i_coord_offset = DIM*inr;
169 /* Load i particle coords and add shift vector */
170 ix0 = shX + x[i_coord_offset+DIM*0+XX];
171 iy0 = shY + x[i_coord_offset+DIM*0+YY];
172 iz0 = shZ + x[i_coord_offset+DIM*0+ZZ];
173 ix1 = shX + x[i_coord_offset+DIM*1+XX];
174 iy1 = shY + x[i_coord_offset+DIM*1+YY];
175 iz1 = shZ + x[i_coord_offset+DIM*1+ZZ];
176 ix2 = shX + x[i_coord_offset+DIM*2+XX];
177 iy2 = shY + x[i_coord_offset+DIM*2+YY];
178 iz2 = shZ + x[i_coord_offset+DIM*2+ZZ];
179 ix3 = shX + x[i_coord_offset+DIM*3+XX];
180 iy3 = shY + x[i_coord_offset+DIM*3+YY];
181 iz3 = shZ + x[i_coord_offset+DIM*3+ZZ];
196 /* Reset potential sums */
200 /* Start inner kernel loop */
201 for(jidx=j_index_start; jidx<j_index_end; jidx++)
203 /* Get j neighbor index, and coordinate index */
205 j_coord_offset = DIM*jnr;
207 /* load j atom coordinates */
208 jx0 = x[j_coord_offset+DIM*0+XX];
209 jy0 = x[j_coord_offset+DIM*0+YY];
210 jz0 = x[j_coord_offset+DIM*0+ZZ];
211 jx1 = x[j_coord_offset+DIM*1+XX];
212 jy1 = x[j_coord_offset+DIM*1+YY];
213 jz1 = x[j_coord_offset+DIM*1+ZZ];
214 jx2 = x[j_coord_offset+DIM*2+XX];
215 jy2 = x[j_coord_offset+DIM*2+YY];
216 jz2 = x[j_coord_offset+DIM*2+ZZ];
217 jx3 = x[j_coord_offset+DIM*3+XX];
218 jy3 = x[j_coord_offset+DIM*3+YY];
219 jz3 = x[j_coord_offset+DIM*3+ZZ];
221 /* Calculate displacement vector */
253 /* Calculate squared distance and things based on it */
254 rsq00 = dx00*dx00+dy00*dy00+dz00*dz00;
255 rsq11 = dx11*dx11+dy11*dy11+dz11*dz11;
256 rsq12 = dx12*dx12+dy12*dy12+dz12*dz12;
257 rsq13 = dx13*dx13+dy13*dy13+dz13*dz13;
258 rsq21 = dx21*dx21+dy21*dy21+dz21*dz21;
259 rsq22 = dx22*dx22+dy22*dy22+dz22*dz22;
260 rsq23 = dx23*dx23+dy23*dy23+dz23*dz23;
261 rsq31 = dx31*dx31+dy31*dy31+dz31*dz31;
262 rsq32 = dx32*dx32+dy32*dy32+dz32*dz32;
263 rsq33 = dx33*dx33+dy33*dy33+dz33*dz33;
265 rinv00 = gmx_invsqrt(rsq00);
266 rinv11 = gmx_invsqrt(rsq11);
267 rinv12 = gmx_invsqrt(rsq12);
268 rinv13 = gmx_invsqrt(rsq13);
269 rinv21 = gmx_invsqrt(rsq21);
270 rinv22 = gmx_invsqrt(rsq22);
271 rinv23 = gmx_invsqrt(rsq23);
272 rinv31 = gmx_invsqrt(rsq31);
273 rinv32 = gmx_invsqrt(rsq32);
274 rinv33 = gmx_invsqrt(rsq33);
276 /**************************
277 * CALCULATE INTERACTIONS *
278 **************************/
282 /* Calculate table index by multiplying r with table scale and truncate to integer */
288 /* CUBIC SPLINE TABLE DISPERSION */
292 Geps = vfeps*vftab[vfitab+2];
293 Heps2 = vfeps*vfeps*vftab[vfitab+3];
297 FF = Fp+Geps+2.0*Heps2;
300 /* CUBIC SPLINE TABLE REPULSION */
303 Geps = vfeps*vftab[vfitab+6];
304 Heps2 = vfeps*vfeps*vftab[vfitab+7];
308 FF = Fp+Geps+2.0*Heps2;
311 fvdw = -(fvdw6+fvdw12)*vftabscale*rinv00;
313 /* Update potential sums from outer loop */
318 /* Calculate temporary vectorial force */
323 /* Update vectorial force */
327 f[j_coord_offset+DIM*0+XX] -= tx;
328 f[j_coord_offset+DIM*0+YY] -= ty;
329 f[j_coord_offset+DIM*0+ZZ] -= tz;
331 /**************************
332 * CALCULATE INTERACTIONS *
333 **************************/
337 /* Calculate table index by multiplying r with table scale and truncate to integer */
343 /* CUBIC SPLINE TABLE ELECTROSTATICS */
346 Geps = vfeps*vftab[vfitab+2];
347 Heps2 = vfeps*vfeps*vftab[vfitab+3];
351 FF = Fp+Geps+2.0*Heps2;
352 felec = -qq11*FF*vftabscale*rinv11;
354 /* Update potential sums from outer loop */
359 /* Calculate temporary vectorial force */
364 /* Update vectorial force */
368 f[j_coord_offset+DIM*1+XX] -= tx;
369 f[j_coord_offset+DIM*1+YY] -= ty;
370 f[j_coord_offset+DIM*1+ZZ] -= tz;
372 /**************************
373 * CALCULATE INTERACTIONS *
374 **************************/
378 /* Calculate table index by multiplying r with table scale and truncate to integer */
384 /* CUBIC SPLINE TABLE ELECTROSTATICS */
387 Geps = vfeps*vftab[vfitab+2];
388 Heps2 = vfeps*vfeps*vftab[vfitab+3];
392 FF = Fp+Geps+2.0*Heps2;
393 felec = -qq12*FF*vftabscale*rinv12;
395 /* Update potential sums from outer loop */
400 /* Calculate temporary vectorial force */
405 /* Update vectorial force */
409 f[j_coord_offset+DIM*2+XX] -= tx;
410 f[j_coord_offset+DIM*2+YY] -= ty;
411 f[j_coord_offset+DIM*2+ZZ] -= tz;
413 /**************************
414 * CALCULATE INTERACTIONS *
415 **************************/
419 /* Calculate table index by multiplying r with table scale and truncate to integer */
425 /* CUBIC SPLINE TABLE ELECTROSTATICS */
428 Geps = vfeps*vftab[vfitab+2];
429 Heps2 = vfeps*vfeps*vftab[vfitab+3];
433 FF = Fp+Geps+2.0*Heps2;
434 felec = -qq13*FF*vftabscale*rinv13;
436 /* Update potential sums from outer loop */
441 /* Calculate temporary vectorial force */
446 /* Update vectorial force */
450 f[j_coord_offset+DIM*3+XX] -= tx;
451 f[j_coord_offset+DIM*3+YY] -= ty;
452 f[j_coord_offset+DIM*3+ZZ] -= tz;
454 /**************************
455 * CALCULATE INTERACTIONS *
456 **************************/
460 /* Calculate table index by multiplying r with table scale and truncate to integer */
466 /* CUBIC SPLINE TABLE ELECTROSTATICS */
469 Geps = vfeps*vftab[vfitab+2];
470 Heps2 = vfeps*vfeps*vftab[vfitab+3];
474 FF = Fp+Geps+2.0*Heps2;
475 felec = -qq21*FF*vftabscale*rinv21;
477 /* Update potential sums from outer loop */
482 /* Calculate temporary vectorial force */
487 /* Update vectorial force */
491 f[j_coord_offset+DIM*1+XX] -= tx;
492 f[j_coord_offset+DIM*1+YY] -= ty;
493 f[j_coord_offset+DIM*1+ZZ] -= tz;
495 /**************************
496 * CALCULATE INTERACTIONS *
497 **************************/
501 /* Calculate table index by multiplying r with table scale and truncate to integer */
507 /* CUBIC SPLINE TABLE ELECTROSTATICS */
510 Geps = vfeps*vftab[vfitab+2];
511 Heps2 = vfeps*vfeps*vftab[vfitab+3];
515 FF = Fp+Geps+2.0*Heps2;
516 felec = -qq22*FF*vftabscale*rinv22;
518 /* Update potential sums from outer loop */
523 /* Calculate temporary vectorial force */
528 /* Update vectorial force */
532 f[j_coord_offset+DIM*2+XX] -= tx;
533 f[j_coord_offset+DIM*2+YY] -= ty;
534 f[j_coord_offset+DIM*2+ZZ] -= tz;
536 /**************************
537 * CALCULATE INTERACTIONS *
538 **************************/
542 /* Calculate table index by multiplying r with table scale and truncate to integer */
548 /* CUBIC SPLINE TABLE ELECTROSTATICS */
551 Geps = vfeps*vftab[vfitab+2];
552 Heps2 = vfeps*vfeps*vftab[vfitab+3];
556 FF = Fp+Geps+2.0*Heps2;
557 felec = -qq23*FF*vftabscale*rinv23;
559 /* Update potential sums from outer loop */
564 /* Calculate temporary vectorial force */
569 /* Update vectorial force */
573 f[j_coord_offset+DIM*3+XX] -= tx;
574 f[j_coord_offset+DIM*3+YY] -= ty;
575 f[j_coord_offset+DIM*3+ZZ] -= tz;
577 /**************************
578 * CALCULATE INTERACTIONS *
579 **************************/
583 /* Calculate table index by multiplying r with table scale and truncate to integer */
589 /* CUBIC SPLINE TABLE ELECTROSTATICS */
592 Geps = vfeps*vftab[vfitab+2];
593 Heps2 = vfeps*vfeps*vftab[vfitab+3];
597 FF = Fp+Geps+2.0*Heps2;
598 felec = -qq31*FF*vftabscale*rinv31;
600 /* Update potential sums from outer loop */
605 /* Calculate temporary vectorial force */
610 /* Update vectorial force */
614 f[j_coord_offset+DIM*1+XX] -= tx;
615 f[j_coord_offset+DIM*1+YY] -= ty;
616 f[j_coord_offset+DIM*1+ZZ] -= tz;
618 /**************************
619 * CALCULATE INTERACTIONS *
620 **************************/
624 /* Calculate table index by multiplying r with table scale and truncate to integer */
630 /* CUBIC SPLINE TABLE ELECTROSTATICS */
633 Geps = vfeps*vftab[vfitab+2];
634 Heps2 = vfeps*vfeps*vftab[vfitab+3];
638 FF = Fp+Geps+2.0*Heps2;
639 felec = -qq32*FF*vftabscale*rinv32;
641 /* Update potential sums from outer loop */
646 /* Calculate temporary vectorial force */
651 /* Update vectorial force */
655 f[j_coord_offset+DIM*2+XX] -= tx;
656 f[j_coord_offset+DIM*2+YY] -= ty;
657 f[j_coord_offset+DIM*2+ZZ] -= tz;
659 /**************************
660 * CALCULATE INTERACTIONS *
661 **************************/
665 /* Calculate table index by multiplying r with table scale and truncate to integer */
671 /* CUBIC SPLINE TABLE ELECTROSTATICS */
674 Geps = vfeps*vftab[vfitab+2];
675 Heps2 = vfeps*vfeps*vftab[vfitab+3];
679 FF = Fp+Geps+2.0*Heps2;
680 felec = -qq33*FF*vftabscale*rinv33;
682 /* Update potential sums from outer loop */
687 /* Calculate temporary vectorial force */
692 /* Update vectorial force */
696 f[j_coord_offset+DIM*3+XX] -= tx;
697 f[j_coord_offset+DIM*3+YY] -= ty;
698 f[j_coord_offset+DIM*3+ZZ] -= tz;
700 /* Inner loop uses 424 flops */
702 /* End of innermost loop */
705 f[i_coord_offset+DIM*0+XX] += fix0;
706 f[i_coord_offset+DIM*0+YY] += fiy0;
707 f[i_coord_offset+DIM*0+ZZ] += fiz0;
711 f[i_coord_offset+DIM*1+XX] += fix1;
712 f[i_coord_offset+DIM*1+YY] += fiy1;
713 f[i_coord_offset+DIM*1+ZZ] += fiz1;
717 f[i_coord_offset+DIM*2+XX] += fix2;
718 f[i_coord_offset+DIM*2+YY] += fiy2;
719 f[i_coord_offset+DIM*2+ZZ] += fiz2;
723 f[i_coord_offset+DIM*3+XX] += fix3;
724 f[i_coord_offset+DIM*3+YY] += fiy3;
725 f[i_coord_offset+DIM*3+ZZ] += fiz3;
729 fshift[i_shift_offset+XX] += tx;
730 fshift[i_shift_offset+YY] += ty;
731 fshift[i_shift_offset+ZZ] += tz;
734 /* Update potential energies */
735 kernel_data->energygrp_elec[ggid] += velecsum;
736 kernel_data->energygrp_vdw[ggid] += vvdwsum;
738 /* Increment number of inner iterations */
739 inneriter += j_index_end - j_index_start;
741 /* Outer loop uses 41 flops */
744 /* Increment number of outer iterations */
747 /* Update outer/inner flops */
749 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*41 + inneriter*424);
752 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwCSTab_GeomW4W4_F_c
753 * Electrostatics interaction: CubicSplineTable
754 * VdW interaction: CubicSplineTable
755 * Geometry: Water4-Water4
756 * Calculate force/pot: Force
759 nb_kernel_ElecCSTab_VdwCSTab_GeomW4W4_F_c
760 (t_nblist * gmx_restrict nlist,
761 rvec * gmx_restrict xx,
762 rvec * gmx_restrict ff,
763 t_forcerec * gmx_restrict fr,
764 t_mdatoms * gmx_restrict mdatoms,
765 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
766 t_nrnb * gmx_restrict nrnb)
768 int i_shift_offset,i_coord_offset,j_coord_offset;
769 int j_index_start,j_index_end;
770 int nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
771 real shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
772 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
773 real *shiftvec,*fshift,*x,*f;
775 real ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
777 real ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
779 real ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
781 real ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
783 real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
785 real jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
787 real jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
789 real jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
790 real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
791 real dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
792 real dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
793 real dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13,cexp1_13,cexp2_13;
794 real dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
795 real dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
796 real dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23,cexp1_23,cexp2_23;
797 real dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31,cexp1_31,cexp2_31;
798 real dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32,cexp1_32,cexp2_32;
799 real dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33,cexp1_33,cexp2_33;
800 real velec,felec,velecsum,facel,crf,krf,krf2;
803 real rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
807 real rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
815 jindex = nlist->jindex;
817 shiftidx = nlist->shift;
819 shiftvec = fr->shift_vec[0];
820 fshift = fr->fshift[0];
822 charge = mdatoms->chargeA;
823 nvdwtype = fr->ntype;
825 vdwtype = mdatoms->typeA;
827 vftab = kernel_data->table_elec_vdw->data;
828 vftabscale = kernel_data->table_elec_vdw->scale;
830 /* Setup water-specific parameters */
831 inr = nlist->iinr[0];
832 iq1 = facel*charge[inr+1];
833 iq2 = facel*charge[inr+2];
834 iq3 = facel*charge[inr+3];
835 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
840 vdwjidx0 = 2*vdwtype[inr+0];
841 c6_00 = vdwparam[vdwioffset0+vdwjidx0];
842 c12_00 = vdwparam[vdwioffset0+vdwjidx0+1];
856 /* Start outer loop over neighborlists */
857 for(iidx=0; iidx<nri; iidx++)
859 /* Load shift vector for this list */
860 i_shift_offset = DIM*shiftidx[iidx];
861 shX = shiftvec[i_shift_offset+XX];
862 shY = shiftvec[i_shift_offset+YY];
863 shZ = shiftvec[i_shift_offset+ZZ];
865 /* Load limits for loop over neighbors */
866 j_index_start = jindex[iidx];
867 j_index_end = jindex[iidx+1];
869 /* Get outer coordinate index */
871 i_coord_offset = DIM*inr;
873 /* Load i particle coords and add shift vector */
874 ix0 = shX + x[i_coord_offset+DIM*0+XX];
875 iy0 = shY + x[i_coord_offset+DIM*0+YY];
876 iz0 = shZ + x[i_coord_offset+DIM*0+ZZ];
877 ix1 = shX + x[i_coord_offset+DIM*1+XX];
878 iy1 = shY + x[i_coord_offset+DIM*1+YY];
879 iz1 = shZ + x[i_coord_offset+DIM*1+ZZ];
880 ix2 = shX + x[i_coord_offset+DIM*2+XX];
881 iy2 = shY + x[i_coord_offset+DIM*2+YY];
882 iz2 = shZ + x[i_coord_offset+DIM*2+ZZ];
883 ix3 = shX + x[i_coord_offset+DIM*3+XX];
884 iy3 = shY + x[i_coord_offset+DIM*3+YY];
885 iz3 = shZ + x[i_coord_offset+DIM*3+ZZ];
900 /* Start inner kernel loop */
901 for(jidx=j_index_start; jidx<j_index_end; jidx++)
903 /* Get j neighbor index, and coordinate index */
905 j_coord_offset = DIM*jnr;
907 /* load j atom coordinates */
908 jx0 = x[j_coord_offset+DIM*0+XX];
909 jy0 = x[j_coord_offset+DIM*0+YY];
910 jz0 = x[j_coord_offset+DIM*0+ZZ];
911 jx1 = x[j_coord_offset+DIM*1+XX];
912 jy1 = x[j_coord_offset+DIM*1+YY];
913 jz1 = x[j_coord_offset+DIM*1+ZZ];
914 jx2 = x[j_coord_offset+DIM*2+XX];
915 jy2 = x[j_coord_offset+DIM*2+YY];
916 jz2 = x[j_coord_offset+DIM*2+ZZ];
917 jx3 = x[j_coord_offset+DIM*3+XX];
918 jy3 = x[j_coord_offset+DIM*3+YY];
919 jz3 = x[j_coord_offset+DIM*3+ZZ];
921 /* Calculate displacement vector */
953 /* Calculate squared distance and things based on it */
954 rsq00 = dx00*dx00+dy00*dy00+dz00*dz00;
955 rsq11 = dx11*dx11+dy11*dy11+dz11*dz11;
956 rsq12 = dx12*dx12+dy12*dy12+dz12*dz12;
957 rsq13 = dx13*dx13+dy13*dy13+dz13*dz13;
958 rsq21 = dx21*dx21+dy21*dy21+dz21*dz21;
959 rsq22 = dx22*dx22+dy22*dy22+dz22*dz22;
960 rsq23 = dx23*dx23+dy23*dy23+dz23*dz23;
961 rsq31 = dx31*dx31+dy31*dy31+dz31*dz31;
962 rsq32 = dx32*dx32+dy32*dy32+dz32*dz32;
963 rsq33 = dx33*dx33+dy33*dy33+dz33*dz33;
965 rinv00 = gmx_invsqrt(rsq00);
966 rinv11 = gmx_invsqrt(rsq11);
967 rinv12 = gmx_invsqrt(rsq12);
968 rinv13 = gmx_invsqrt(rsq13);
969 rinv21 = gmx_invsqrt(rsq21);
970 rinv22 = gmx_invsqrt(rsq22);
971 rinv23 = gmx_invsqrt(rsq23);
972 rinv31 = gmx_invsqrt(rsq31);
973 rinv32 = gmx_invsqrt(rsq32);
974 rinv33 = gmx_invsqrt(rsq33);
976 /**************************
977 * CALCULATE INTERACTIONS *
978 **************************/
982 /* Calculate table index by multiplying r with table scale and truncate to integer */
988 /* CUBIC SPLINE TABLE DISPERSION */
991 Geps = vfeps*vftab[vfitab+2];
992 Heps2 = vfeps*vfeps*vftab[vfitab+3];
994 FF = Fp+Geps+2.0*Heps2;
997 /* CUBIC SPLINE TABLE REPULSION */
999 Geps = vfeps*vftab[vfitab+6];
1000 Heps2 = vfeps*vfeps*vftab[vfitab+7];
1002 FF = Fp+Geps+2.0*Heps2;
1004 fvdw = -(fvdw6+fvdw12)*vftabscale*rinv00;
1008 /* Calculate temporary vectorial force */
1013 /* Update vectorial force */
1017 f[j_coord_offset+DIM*0+XX] -= tx;
1018 f[j_coord_offset+DIM*0+YY] -= ty;
1019 f[j_coord_offset+DIM*0+ZZ] -= tz;
1021 /**************************
1022 * CALCULATE INTERACTIONS *
1023 **************************/
1027 /* Calculate table index by multiplying r with table scale and truncate to integer */
1028 rt = r11*vftabscale;
1031 vfitab = 3*4*vfitab;
1033 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1034 F = vftab[vfitab+1];
1035 Geps = vfeps*vftab[vfitab+2];
1036 Heps2 = vfeps*vfeps*vftab[vfitab+3];
1038 FF = Fp+Geps+2.0*Heps2;
1039 felec = -qq11*FF*vftabscale*rinv11;
1043 /* Calculate temporary vectorial force */
1048 /* Update vectorial force */
1052 f[j_coord_offset+DIM*1+XX] -= tx;
1053 f[j_coord_offset+DIM*1+YY] -= ty;
1054 f[j_coord_offset+DIM*1+ZZ] -= tz;
1056 /**************************
1057 * CALCULATE INTERACTIONS *
1058 **************************/
1062 /* Calculate table index by multiplying r with table scale and truncate to integer */
1063 rt = r12*vftabscale;
1066 vfitab = 3*4*vfitab;
1068 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1069 F = vftab[vfitab+1];
1070 Geps = vfeps*vftab[vfitab+2];
1071 Heps2 = vfeps*vfeps*vftab[vfitab+3];
1073 FF = Fp+Geps+2.0*Heps2;
1074 felec = -qq12*FF*vftabscale*rinv12;
1078 /* Calculate temporary vectorial force */
1083 /* Update vectorial force */
1087 f[j_coord_offset+DIM*2+XX] -= tx;
1088 f[j_coord_offset+DIM*2+YY] -= ty;
1089 f[j_coord_offset+DIM*2+ZZ] -= tz;
1091 /**************************
1092 * CALCULATE INTERACTIONS *
1093 **************************/
1097 /* Calculate table index by multiplying r with table scale and truncate to integer */
1098 rt = r13*vftabscale;
1101 vfitab = 3*4*vfitab;
1103 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1104 F = vftab[vfitab+1];
1105 Geps = vfeps*vftab[vfitab+2];
1106 Heps2 = vfeps*vfeps*vftab[vfitab+3];
1108 FF = Fp+Geps+2.0*Heps2;
1109 felec = -qq13*FF*vftabscale*rinv13;
1113 /* Calculate temporary vectorial force */
1118 /* Update vectorial force */
1122 f[j_coord_offset+DIM*3+XX] -= tx;
1123 f[j_coord_offset+DIM*3+YY] -= ty;
1124 f[j_coord_offset+DIM*3+ZZ] -= tz;
1126 /**************************
1127 * CALCULATE INTERACTIONS *
1128 **************************/
1132 /* Calculate table index by multiplying r with table scale and truncate to integer */
1133 rt = r21*vftabscale;
1136 vfitab = 3*4*vfitab;
1138 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1139 F = vftab[vfitab+1];
1140 Geps = vfeps*vftab[vfitab+2];
1141 Heps2 = vfeps*vfeps*vftab[vfitab+3];
1143 FF = Fp+Geps+2.0*Heps2;
1144 felec = -qq21*FF*vftabscale*rinv21;
1148 /* Calculate temporary vectorial force */
1153 /* Update vectorial force */
1157 f[j_coord_offset+DIM*1+XX] -= tx;
1158 f[j_coord_offset+DIM*1+YY] -= ty;
1159 f[j_coord_offset+DIM*1+ZZ] -= tz;
1161 /**************************
1162 * CALCULATE INTERACTIONS *
1163 **************************/
1167 /* Calculate table index by multiplying r with table scale and truncate to integer */
1168 rt = r22*vftabscale;
1171 vfitab = 3*4*vfitab;
1173 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1174 F = vftab[vfitab+1];
1175 Geps = vfeps*vftab[vfitab+2];
1176 Heps2 = vfeps*vfeps*vftab[vfitab+3];
1178 FF = Fp+Geps+2.0*Heps2;
1179 felec = -qq22*FF*vftabscale*rinv22;
1183 /* Calculate temporary vectorial force */
1188 /* Update vectorial force */
1192 f[j_coord_offset+DIM*2+XX] -= tx;
1193 f[j_coord_offset+DIM*2+YY] -= ty;
1194 f[j_coord_offset+DIM*2+ZZ] -= tz;
1196 /**************************
1197 * CALCULATE INTERACTIONS *
1198 **************************/
1202 /* Calculate table index by multiplying r with table scale and truncate to integer */
1203 rt = r23*vftabscale;
1206 vfitab = 3*4*vfitab;
1208 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1209 F = vftab[vfitab+1];
1210 Geps = vfeps*vftab[vfitab+2];
1211 Heps2 = vfeps*vfeps*vftab[vfitab+3];
1213 FF = Fp+Geps+2.0*Heps2;
1214 felec = -qq23*FF*vftabscale*rinv23;
1218 /* Calculate temporary vectorial force */
1223 /* Update vectorial force */
1227 f[j_coord_offset+DIM*3+XX] -= tx;
1228 f[j_coord_offset+DIM*3+YY] -= ty;
1229 f[j_coord_offset+DIM*3+ZZ] -= tz;
1231 /**************************
1232 * CALCULATE INTERACTIONS *
1233 **************************/
1237 /* Calculate table index by multiplying r with table scale and truncate to integer */
1238 rt = r31*vftabscale;
1241 vfitab = 3*4*vfitab;
1243 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1244 F = vftab[vfitab+1];
1245 Geps = vfeps*vftab[vfitab+2];
1246 Heps2 = vfeps*vfeps*vftab[vfitab+3];
1248 FF = Fp+Geps+2.0*Heps2;
1249 felec = -qq31*FF*vftabscale*rinv31;
1253 /* Calculate temporary vectorial force */
1258 /* Update vectorial force */
1262 f[j_coord_offset+DIM*1+XX] -= tx;
1263 f[j_coord_offset+DIM*1+YY] -= ty;
1264 f[j_coord_offset+DIM*1+ZZ] -= tz;
1266 /**************************
1267 * CALCULATE INTERACTIONS *
1268 **************************/
1272 /* Calculate table index by multiplying r with table scale and truncate to integer */
1273 rt = r32*vftabscale;
1276 vfitab = 3*4*vfitab;
1278 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1279 F = vftab[vfitab+1];
1280 Geps = vfeps*vftab[vfitab+2];
1281 Heps2 = vfeps*vfeps*vftab[vfitab+3];
1283 FF = Fp+Geps+2.0*Heps2;
1284 felec = -qq32*FF*vftabscale*rinv32;
1288 /* Calculate temporary vectorial force */
1293 /* Update vectorial force */
1297 f[j_coord_offset+DIM*2+XX] -= tx;
1298 f[j_coord_offset+DIM*2+YY] -= ty;
1299 f[j_coord_offset+DIM*2+ZZ] -= tz;
1301 /**************************
1302 * CALCULATE INTERACTIONS *
1303 **************************/
1307 /* Calculate table index by multiplying r with table scale and truncate to integer */
1308 rt = r33*vftabscale;
1311 vfitab = 3*4*vfitab;
1313 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1314 F = vftab[vfitab+1];
1315 Geps = vfeps*vftab[vfitab+2];
1316 Heps2 = vfeps*vfeps*vftab[vfitab+3];
1318 FF = Fp+Geps+2.0*Heps2;
1319 felec = -qq33*FF*vftabscale*rinv33;
1323 /* Calculate temporary vectorial force */
1328 /* Update vectorial force */
1332 f[j_coord_offset+DIM*3+XX] -= tx;
1333 f[j_coord_offset+DIM*3+YY] -= ty;
1334 f[j_coord_offset+DIM*3+ZZ] -= tz;
1336 /* Inner loop uses 380 flops */
1338 /* End of innermost loop */
1341 f[i_coord_offset+DIM*0+XX] += fix0;
1342 f[i_coord_offset+DIM*0+YY] += fiy0;
1343 f[i_coord_offset+DIM*0+ZZ] += fiz0;
1347 f[i_coord_offset+DIM*1+XX] += fix1;
1348 f[i_coord_offset+DIM*1+YY] += fiy1;
1349 f[i_coord_offset+DIM*1+ZZ] += fiz1;
1353 f[i_coord_offset+DIM*2+XX] += fix2;
1354 f[i_coord_offset+DIM*2+YY] += fiy2;
1355 f[i_coord_offset+DIM*2+ZZ] += fiz2;
1359 f[i_coord_offset+DIM*3+XX] += fix3;
1360 f[i_coord_offset+DIM*3+YY] += fiy3;
1361 f[i_coord_offset+DIM*3+ZZ] += fiz3;
1365 fshift[i_shift_offset+XX] += tx;
1366 fshift[i_shift_offset+YY] += ty;
1367 fshift[i_shift_offset+ZZ] += tz;
1369 /* Increment number of inner iterations */
1370 inneriter += j_index_end - j_index_start;
1372 /* Outer loop uses 39 flops */
1375 /* Increment number of outer iterations */
1378 /* Update outer/inner flops */
1380 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*39 + inneriter*380);