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36 * Note: this file was generated by the GROMACS c kernel generator.
42 #include "../nb_kernel.h"
43 #include "types/simple.h"
44 #include "gromacs/math/vec.h"
48 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwLJ_GeomW4W4_VF_c
49 * Electrostatics interaction: ReactionField
50 * VdW interaction: LennardJones
51 * Geometry: Water4-Water4
52 * Calculate force/pot: PotentialAndForce
55 nb_kernel_ElecRF_VdwLJ_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;
108 jindex = nlist->jindex;
110 shiftidx = nlist->shift;
112 shiftvec = fr->shift_vec[0];
113 fshift = fr->fshift[0];
115 charge = mdatoms->chargeA;
119 nvdwtype = fr->ntype;
121 vdwtype = mdatoms->typeA;
123 /* Setup water-specific parameters */
124 inr = nlist->iinr[0];
125 iq1 = facel*charge[inr+1];
126 iq2 = facel*charge[inr+2];
127 iq3 = facel*charge[inr+3];
128 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
133 vdwjidx0 = 2*vdwtype[inr+0];
134 c6_00 = vdwparam[vdwioffset0+vdwjidx0];
135 c12_00 = vdwparam[vdwioffset0+vdwjidx0+1];
149 /* Start outer loop over neighborlists */
150 for(iidx=0; iidx<nri; iidx++)
152 /* Load shift vector for this list */
153 i_shift_offset = DIM*shiftidx[iidx];
154 shX = shiftvec[i_shift_offset+XX];
155 shY = shiftvec[i_shift_offset+YY];
156 shZ = shiftvec[i_shift_offset+ZZ];
158 /* Load limits for loop over neighbors */
159 j_index_start = jindex[iidx];
160 j_index_end = jindex[iidx+1];
162 /* Get outer coordinate index */
164 i_coord_offset = DIM*inr;
166 /* Load i particle coords and add shift vector */
167 ix0 = shX + x[i_coord_offset+DIM*0+XX];
168 iy0 = shY + x[i_coord_offset+DIM*0+YY];
169 iz0 = shZ + x[i_coord_offset+DIM*0+ZZ];
170 ix1 = shX + x[i_coord_offset+DIM*1+XX];
171 iy1 = shY + x[i_coord_offset+DIM*1+YY];
172 iz1 = shZ + x[i_coord_offset+DIM*1+ZZ];
173 ix2 = shX + x[i_coord_offset+DIM*2+XX];
174 iy2 = shY + x[i_coord_offset+DIM*2+YY];
175 iz2 = shZ + x[i_coord_offset+DIM*2+ZZ];
176 ix3 = shX + x[i_coord_offset+DIM*3+XX];
177 iy3 = shY + x[i_coord_offset+DIM*3+YY];
178 iz3 = shZ + x[i_coord_offset+DIM*3+ZZ];
193 /* Reset potential sums */
197 /* Start inner kernel loop */
198 for(jidx=j_index_start; jidx<j_index_end; jidx++)
200 /* Get j neighbor index, and coordinate index */
202 j_coord_offset = DIM*jnr;
204 /* load j atom coordinates */
205 jx0 = x[j_coord_offset+DIM*0+XX];
206 jy0 = x[j_coord_offset+DIM*0+YY];
207 jz0 = x[j_coord_offset+DIM*0+ZZ];
208 jx1 = x[j_coord_offset+DIM*1+XX];
209 jy1 = x[j_coord_offset+DIM*1+YY];
210 jz1 = x[j_coord_offset+DIM*1+ZZ];
211 jx2 = x[j_coord_offset+DIM*2+XX];
212 jy2 = x[j_coord_offset+DIM*2+YY];
213 jz2 = x[j_coord_offset+DIM*2+ZZ];
214 jx3 = x[j_coord_offset+DIM*3+XX];
215 jy3 = x[j_coord_offset+DIM*3+YY];
216 jz3 = x[j_coord_offset+DIM*3+ZZ];
218 /* Calculate displacement vector */
250 /* Calculate squared distance and things based on it */
251 rsq00 = dx00*dx00+dy00*dy00+dz00*dz00;
252 rsq11 = dx11*dx11+dy11*dy11+dz11*dz11;
253 rsq12 = dx12*dx12+dy12*dy12+dz12*dz12;
254 rsq13 = dx13*dx13+dy13*dy13+dz13*dz13;
255 rsq21 = dx21*dx21+dy21*dy21+dz21*dz21;
256 rsq22 = dx22*dx22+dy22*dy22+dz22*dz22;
257 rsq23 = dx23*dx23+dy23*dy23+dz23*dz23;
258 rsq31 = dx31*dx31+dy31*dy31+dz31*dz31;
259 rsq32 = dx32*dx32+dy32*dy32+dz32*dz32;
260 rsq33 = dx33*dx33+dy33*dy33+dz33*dz33;
262 rinv11 = gmx_invsqrt(rsq11);
263 rinv12 = gmx_invsqrt(rsq12);
264 rinv13 = gmx_invsqrt(rsq13);
265 rinv21 = gmx_invsqrt(rsq21);
266 rinv22 = gmx_invsqrt(rsq22);
267 rinv23 = gmx_invsqrt(rsq23);
268 rinv31 = gmx_invsqrt(rsq31);
269 rinv32 = gmx_invsqrt(rsq32);
270 rinv33 = gmx_invsqrt(rsq33);
272 rinvsq00 = 1.0/rsq00;
273 rinvsq11 = rinv11*rinv11;
274 rinvsq12 = rinv12*rinv12;
275 rinvsq13 = rinv13*rinv13;
276 rinvsq21 = rinv21*rinv21;
277 rinvsq22 = rinv22*rinv22;
278 rinvsq23 = rinv23*rinv23;
279 rinvsq31 = rinv31*rinv31;
280 rinvsq32 = rinv32*rinv32;
281 rinvsq33 = rinv33*rinv33;
283 /**************************
284 * CALCULATE INTERACTIONS *
285 **************************/
287 /* LENNARD-JONES DISPERSION/REPULSION */
289 rinvsix = rinvsq00*rinvsq00*rinvsq00;
290 vvdw6 = c6_00*rinvsix;
291 vvdw12 = c12_00*rinvsix*rinvsix;
292 vvdw = vvdw12*(1.0/12.0) - vvdw6*(1.0/6.0);
293 fvdw = (vvdw12-vvdw6)*rinvsq00;
295 /* Update potential sums from outer loop */
300 /* Calculate temporary vectorial force */
305 /* Update vectorial force */
309 f[j_coord_offset+DIM*0+XX] -= tx;
310 f[j_coord_offset+DIM*0+YY] -= ty;
311 f[j_coord_offset+DIM*0+ZZ] -= tz;
313 /**************************
314 * CALCULATE INTERACTIONS *
315 **************************/
317 /* REACTION-FIELD ELECTROSTATICS */
318 velec = qq11*(rinv11+krf*rsq11-crf);
319 felec = qq11*(rinv11*rinvsq11-krf2);
321 /* Update potential sums from outer loop */
326 /* Calculate temporary vectorial force */
331 /* Update vectorial force */
335 f[j_coord_offset+DIM*1+XX] -= tx;
336 f[j_coord_offset+DIM*1+YY] -= ty;
337 f[j_coord_offset+DIM*1+ZZ] -= tz;
339 /**************************
340 * CALCULATE INTERACTIONS *
341 **************************/
343 /* REACTION-FIELD ELECTROSTATICS */
344 velec = qq12*(rinv12+krf*rsq12-crf);
345 felec = qq12*(rinv12*rinvsq12-krf2);
347 /* Update potential sums from outer loop */
352 /* Calculate temporary vectorial force */
357 /* Update vectorial force */
361 f[j_coord_offset+DIM*2+XX] -= tx;
362 f[j_coord_offset+DIM*2+YY] -= ty;
363 f[j_coord_offset+DIM*2+ZZ] -= tz;
365 /**************************
366 * CALCULATE INTERACTIONS *
367 **************************/
369 /* REACTION-FIELD ELECTROSTATICS */
370 velec = qq13*(rinv13+krf*rsq13-crf);
371 felec = qq13*(rinv13*rinvsq13-krf2);
373 /* Update potential sums from outer loop */
378 /* Calculate temporary vectorial force */
383 /* Update vectorial force */
387 f[j_coord_offset+DIM*3+XX] -= tx;
388 f[j_coord_offset+DIM*3+YY] -= ty;
389 f[j_coord_offset+DIM*3+ZZ] -= tz;
391 /**************************
392 * CALCULATE INTERACTIONS *
393 **************************/
395 /* REACTION-FIELD ELECTROSTATICS */
396 velec = qq21*(rinv21+krf*rsq21-crf);
397 felec = qq21*(rinv21*rinvsq21-krf2);
399 /* Update potential sums from outer loop */
404 /* Calculate temporary vectorial force */
409 /* Update vectorial force */
413 f[j_coord_offset+DIM*1+XX] -= tx;
414 f[j_coord_offset+DIM*1+YY] -= ty;
415 f[j_coord_offset+DIM*1+ZZ] -= tz;
417 /**************************
418 * CALCULATE INTERACTIONS *
419 **************************/
421 /* REACTION-FIELD ELECTROSTATICS */
422 velec = qq22*(rinv22+krf*rsq22-crf);
423 felec = qq22*(rinv22*rinvsq22-krf2);
425 /* Update potential sums from outer loop */
430 /* Calculate temporary vectorial force */
435 /* Update vectorial force */
439 f[j_coord_offset+DIM*2+XX] -= tx;
440 f[j_coord_offset+DIM*2+YY] -= ty;
441 f[j_coord_offset+DIM*2+ZZ] -= tz;
443 /**************************
444 * CALCULATE INTERACTIONS *
445 **************************/
447 /* REACTION-FIELD ELECTROSTATICS */
448 velec = qq23*(rinv23+krf*rsq23-crf);
449 felec = qq23*(rinv23*rinvsq23-krf2);
451 /* Update potential sums from outer loop */
456 /* Calculate temporary vectorial force */
461 /* Update vectorial force */
465 f[j_coord_offset+DIM*3+XX] -= tx;
466 f[j_coord_offset+DIM*3+YY] -= ty;
467 f[j_coord_offset+DIM*3+ZZ] -= tz;
469 /**************************
470 * CALCULATE INTERACTIONS *
471 **************************/
473 /* REACTION-FIELD ELECTROSTATICS */
474 velec = qq31*(rinv31+krf*rsq31-crf);
475 felec = qq31*(rinv31*rinvsq31-krf2);
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 **************************/
499 /* REACTION-FIELD ELECTROSTATICS */
500 velec = qq32*(rinv32+krf*rsq32-crf);
501 felec = qq32*(rinv32*rinvsq32-krf2);
503 /* Update potential sums from outer loop */
508 /* Calculate temporary vectorial force */
513 /* Update vectorial force */
517 f[j_coord_offset+DIM*2+XX] -= tx;
518 f[j_coord_offset+DIM*2+YY] -= ty;
519 f[j_coord_offset+DIM*2+ZZ] -= tz;
521 /**************************
522 * CALCULATE INTERACTIONS *
523 **************************/
525 /* REACTION-FIELD ELECTROSTATICS */
526 velec = qq33*(rinv33+krf*rsq33-crf);
527 felec = qq33*(rinv33*rinvsq33-krf2);
529 /* Update potential sums from outer loop */
534 /* Calculate temporary vectorial force */
539 /* Update vectorial force */
543 f[j_coord_offset+DIM*3+XX] -= tx;
544 f[j_coord_offset+DIM*3+YY] -= ty;
545 f[j_coord_offset+DIM*3+ZZ] -= tz;
547 /* Inner loop uses 311 flops */
549 /* End of innermost loop */
552 f[i_coord_offset+DIM*0+XX] += fix0;
553 f[i_coord_offset+DIM*0+YY] += fiy0;
554 f[i_coord_offset+DIM*0+ZZ] += fiz0;
558 f[i_coord_offset+DIM*1+XX] += fix1;
559 f[i_coord_offset+DIM*1+YY] += fiy1;
560 f[i_coord_offset+DIM*1+ZZ] += fiz1;
564 f[i_coord_offset+DIM*2+XX] += fix2;
565 f[i_coord_offset+DIM*2+YY] += fiy2;
566 f[i_coord_offset+DIM*2+ZZ] += fiz2;
570 f[i_coord_offset+DIM*3+XX] += fix3;
571 f[i_coord_offset+DIM*3+YY] += fiy3;
572 f[i_coord_offset+DIM*3+ZZ] += fiz3;
576 fshift[i_shift_offset+XX] += tx;
577 fshift[i_shift_offset+YY] += ty;
578 fshift[i_shift_offset+ZZ] += tz;
581 /* Update potential energies */
582 kernel_data->energygrp_elec[ggid] += velecsum;
583 kernel_data->energygrp_vdw[ggid] += vvdwsum;
585 /* Increment number of inner iterations */
586 inneriter += j_index_end - j_index_start;
588 /* Outer loop uses 41 flops */
591 /* Increment number of outer iterations */
594 /* Update outer/inner flops */
596 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*41 + inneriter*311);
599 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwLJ_GeomW4W4_F_c
600 * Electrostatics interaction: ReactionField
601 * VdW interaction: LennardJones
602 * Geometry: Water4-Water4
603 * Calculate force/pot: Force
606 nb_kernel_ElecRF_VdwLJ_GeomW4W4_F_c
607 (t_nblist * gmx_restrict nlist,
608 rvec * gmx_restrict xx,
609 rvec * gmx_restrict ff,
610 t_forcerec * gmx_restrict fr,
611 t_mdatoms * gmx_restrict mdatoms,
612 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
613 t_nrnb * gmx_restrict nrnb)
615 int i_shift_offset,i_coord_offset,j_coord_offset;
616 int j_index_start,j_index_end;
617 int nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
618 real shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
619 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
620 real *shiftvec,*fshift,*x,*f;
622 real ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
624 real ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
626 real ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
628 real ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
630 real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
632 real jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
634 real jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
636 real jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
637 real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
638 real dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
639 real dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
640 real dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13,cexp1_13,cexp2_13;
641 real dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
642 real dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
643 real dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23,cexp1_23,cexp2_23;
644 real dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31,cexp1_31,cexp2_31;
645 real dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32,cexp1_32,cexp2_32;
646 real dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33,cexp1_33,cexp2_33;
647 real velec,felec,velecsum,facel,crf,krf,krf2;
650 real rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
659 jindex = nlist->jindex;
661 shiftidx = nlist->shift;
663 shiftvec = fr->shift_vec[0];
664 fshift = fr->fshift[0];
666 charge = mdatoms->chargeA;
670 nvdwtype = fr->ntype;
672 vdwtype = mdatoms->typeA;
674 /* Setup water-specific parameters */
675 inr = nlist->iinr[0];
676 iq1 = facel*charge[inr+1];
677 iq2 = facel*charge[inr+2];
678 iq3 = facel*charge[inr+3];
679 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
684 vdwjidx0 = 2*vdwtype[inr+0];
685 c6_00 = vdwparam[vdwioffset0+vdwjidx0];
686 c12_00 = vdwparam[vdwioffset0+vdwjidx0+1];
700 /* Start outer loop over neighborlists */
701 for(iidx=0; iidx<nri; iidx++)
703 /* Load shift vector for this list */
704 i_shift_offset = DIM*shiftidx[iidx];
705 shX = shiftvec[i_shift_offset+XX];
706 shY = shiftvec[i_shift_offset+YY];
707 shZ = shiftvec[i_shift_offset+ZZ];
709 /* Load limits for loop over neighbors */
710 j_index_start = jindex[iidx];
711 j_index_end = jindex[iidx+1];
713 /* Get outer coordinate index */
715 i_coord_offset = DIM*inr;
717 /* Load i particle coords and add shift vector */
718 ix0 = shX + x[i_coord_offset+DIM*0+XX];
719 iy0 = shY + x[i_coord_offset+DIM*0+YY];
720 iz0 = shZ + x[i_coord_offset+DIM*0+ZZ];
721 ix1 = shX + x[i_coord_offset+DIM*1+XX];
722 iy1 = shY + x[i_coord_offset+DIM*1+YY];
723 iz1 = shZ + x[i_coord_offset+DIM*1+ZZ];
724 ix2 = shX + x[i_coord_offset+DIM*2+XX];
725 iy2 = shY + x[i_coord_offset+DIM*2+YY];
726 iz2 = shZ + x[i_coord_offset+DIM*2+ZZ];
727 ix3 = shX + x[i_coord_offset+DIM*3+XX];
728 iy3 = shY + x[i_coord_offset+DIM*3+YY];
729 iz3 = shZ + x[i_coord_offset+DIM*3+ZZ];
744 /* Start inner kernel loop */
745 for(jidx=j_index_start; jidx<j_index_end; jidx++)
747 /* Get j neighbor index, and coordinate index */
749 j_coord_offset = DIM*jnr;
751 /* load j atom coordinates */
752 jx0 = x[j_coord_offset+DIM*0+XX];
753 jy0 = x[j_coord_offset+DIM*0+YY];
754 jz0 = x[j_coord_offset+DIM*0+ZZ];
755 jx1 = x[j_coord_offset+DIM*1+XX];
756 jy1 = x[j_coord_offset+DIM*1+YY];
757 jz1 = x[j_coord_offset+DIM*1+ZZ];
758 jx2 = x[j_coord_offset+DIM*2+XX];
759 jy2 = x[j_coord_offset+DIM*2+YY];
760 jz2 = x[j_coord_offset+DIM*2+ZZ];
761 jx3 = x[j_coord_offset+DIM*3+XX];
762 jy3 = x[j_coord_offset+DIM*3+YY];
763 jz3 = x[j_coord_offset+DIM*3+ZZ];
765 /* Calculate displacement vector */
797 /* Calculate squared distance and things based on it */
798 rsq00 = dx00*dx00+dy00*dy00+dz00*dz00;
799 rsq11 = dx11*dx11+dy11*dy11+dz11*dz11;
800 rsq12 = dx12*dx12+dy12*dy12+dz12*dz12;
801 rsq13 = dx13*dx13+dy13*dy13+dz13*dz13;
802 rsq21 = dx21*dx21+dy21*dy21+dz21*dz21;
803 rsq22 = dx22*dx22+dy22*dy22+dz22*dz22;
804 rsq23 = dx23*dx23+dy23*dy23+dz23*dz23;
805 rsq31 = dx31*dx31+dy31*dy31+dz31*dz31;
806 rsq32 = dx32*dx32+dy32*dy32+dz32*dz32;
807 rsq33 = dx33*dx33+dy33*dy33+dz33*dz33;
809 rinv11 = gmx_invsqrt(rsq11);
810 rinv12 = gmx_invsqrt(rsq12);
811 rinv13 = gmx_invsqrt(rsq13);
812 rinv21 = gmx_invsqrt(rsq21);
813 rinv22 = gmx_invsqrt(rsq22);
814 rinv23 = gmx_invsqrt(rsq23);
815 rinv31 = gmx_invsqrt(rsq31);
816 rinv32 = gmx_invsqrt(rsq32);
817 rinv33 = gmx_invsqrt(rsq33);
819 rinvsq00 = 1.0/rsq00;
820 rinvsq11 = rinv11*rinv11;
821 rinvsq12 = rinv12*rinv12;
822 rinvsq13 = rinv13*rinv13;
823 rinvsq21 = rinv21*rinv21;
824 rinvsq22 = rinv22*rinv22;
825 rinvsq23 = rinv23*rinv23;
826 rinvsq31 = rinv31*rinv31;
827 rinvsq32 = rinv32*rinv32;
828 rinvsq33 = rinv33*rinv33;
830 /**************************
831 * CALCULATE INTERACTIONS *
832 **************************/
834 /* LENNARD-JONES DISPERSION/REPULSION */
836 rinvsix = rinvsq00*rinvsq00*rinvsq00;
837 fvdw = (c12_00*rinvsix-c6_00)*rinvsix*rinvsq00;
841 /* Calculate temporary vectorial force */
846 /* Update vectorial force */
850 f[j_coord_offset+DIM*0+XX] -= tx;
851 f[j_coord_offset+DIM*0+YY] -= ty;
852 f[j_coord_offset+DIM*0+ZZ] -= tz;
854 /**************************
855 * CALCULATE INTERACTIONS *
856 **************************/
858 /* REACTION-FIELD ELECTROSTATICS */
859 felec = qq11*(rinv11*rinvsq11-krf2);
863 /* Calculate temporary vectorial force */
868 /* Update vectorial force */
872 f[j_coord_offset+DIM*1+XX] -= tx;
873 f[j_coord_offset+DIM*1+YY] -= ty;
874 f[j_coord_offset+DIM*1+ZZ] -= tz;
876 /**************************
877 * CALCULATE INTERACTIONS *
878 **************************/
880 /* REACTION-FIELD ELECTROSTATICS */
881 felec = qq12*(rinv12*rinvsq12-krf2);
885 /* Calculate temporary vectorial force */
890 /* Update vectorial force */
894 f[j_coord_offset+DIM*2+XX] -= tx;
895 f[j_coord_offset+DIM*2+YY] -= ty;
896 f[j_coord_offset+DIM*2+ZZ] -= tz;
898 /**************************
899 * CALCULATE INTERACTIONS *
900 **************************/
902 /* REACTION-FIELD ELECTROSTATICS */
903 felec = qq13*(rinv13*rinvsq13-krf2);
907 /* Calculate temporary vectorial force */
912 /* Update vectorial force */
916 f[j_coord_offset+DIM*3+XX] -= tx;
917 f[j_coord_offset+DIM*3+YY] -= ty;
918 f[j_coord_offset+DIM*3+ZZ] -= tz;
920 /**************************
921 * CALCULATE INTERACTIONS *
922 **************************/
924 /* REACTION-FIELD ELECTROSTATICS */
925 felec = qq21*(rinv21*rinvsq21-krf2);
929 /* Calculate temporary vectorial force */
934 /* Update vectorial force */
938 f[j_coord_offset+DIM*1+XX] -= tx;
939 f[j_coord_offset+DIM*1+YY] -= ty;
940 f[j_coord_offset+DIM*1+ZZ] -= tz;
942 /**************************
943 * CALCULATE INTERACTIONS *
944 **************************/
946 /* REACTION-FIELD ELECTROSTATICS */
947 felec = qq22*(rinv22*rinvsq22-krf2);
951 /* Calculate temporary vectorial force */
956 /* Update vectorial force */
960 f[j_coord_offset+DIM*2+XX] -= tx;
961 f[j_coord_offset+DIM*2+YY] -= ty;
962 f[j_coord_offset+DIM*2+ZZ] -= tz;
964 /**************************
965 * CALCULATE INTERACTIONS *
966 **************************/
968 /* REACTION-FIELD ELECTROSTATICS */
969 felec = qq23*(rinv23*rinvsq23-krf2);
973 /* Calculate temporary vectorial force */
978 /* Update vectorial force */
982 f[j_coord_offset+DIM*3+XX] -= tx;
983 f[j_coord_offset+DIM*3+YY] -= ty;
984 f[j_coord_offset+DIM*3+ZZ] -= tz;
986 /**************************
987 * CALCULATE INTERACTIONS *
988 **************************/
990 /* REACTION-FIELD ELECTROSTATICS */
991 felec = qq31*(rinv31*rinvsq31-krf2);
995 /* Calculate temporary vectorial force */
1000 /* Update vectorial force */
1004 f[j_coord_offset+DIM*1+XX] -= tx;
1005 f[j_coord_offset+DIM*1+YY] -= ty;
1006 f[j_coord_offset+DIM*1+ZZ] -= tz;
1008 /**************************
1009 * CALCULATE INTERACTIONS *
1010 **************************/
1012 /* REACTION-FIELD ELECTROSTATICS */
1013 felec = qq32*(rinv32*rinvsq32-krf2);
1017 /* Calculate temporary vectorial force */
1022 /* Update vectorial force */
1026 f[j_coord_offset+DIM*2+XX] -= tx;
1027 f[j_coord_offset+DIM*2+YY] -= ty;
1028 f[j_coord_offset+DIM*2+ZZ] -= tz;
1030 /**************************
1031 * CALCULATE INTERACTIONS *
1032 **************************/
1034 /* REACTION-FIELD ELECTROSTATICS */
1035 felec = qq33*(rinv33*rinvsq33-krf2);
1039 /* Calculate temporary vectorial force */
1044 /* Update vectorial force */
1048 f[j_coord_offset+DIM*3+XX] -= tx;
1049 f[j_coord_offset+DIM*3+YY] -= ty;
1050 f[j_coord_offset+DIM*3+ZZ] -= tz;
1052 /* Inner loop uses 261 flops */
1054 /* End of innermost loop */
1057 f[i_coord_offset+DIM*0+XX] += fix0;
1058 f[i_coord_offset+DIM*0+YY] += fiy0;
1059 f[i_coord_offset+DIM*0+ZZ] += fiz0;
1063 f[i_coord_offset+DIM*1+XX] += fix1;
1064 f[i_coord_offset+DIM*1+YY] += fiy1;
1065 f[i_coord_offset+DIM*1+ZZ] += fiz1;
1069 f[i_coord_offset+DIM*2+XX] += fix2;
1070 f[i_coord_offset+DIM*2+YY] += fiy2;
1071 f[i_coord_offset+DIM*2+ZZ] += fiz2;
1075 f[i_coord_offset+DIM*3+XX] += fix3;
1076 f[i_coord_offset+DIM*3+YY] += fiy3;
1077 f[i_coord_offset+DIM*3+ZZ] += fiz3;
1081 fshift[i_shift_offset+XX] += tx;
1082 fshift[i_shift_offset+YY] += ty;
1083 fshift[i_shift_offset+ZZ] += tz;
1085 /* Increment number of inner iterations */
1086 inneriter += j_index_end - j_index_start;
1088 /* Outer loop uses 39 flops */
1091 /* Increment number of outer iterations */
1094 /* Update outer/inner flops */
1096 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*39 + inneriter*261);