2 * This file is part of the GROMACS molecular simulation package.
4 * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
5 * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
6 * and including many others, as listed in the AUTHORS file in the
7 * top-level source directory and at http://www.gromacs.org.
9 * GROMACS is free software; you can redistribute it and/or
10 * modify it under the terms of the GNU Lesser General Public License
11 * as published by the Free Software Foundation; either version 2.1
12 * of the License, or (at your option) any later version.
14 * GROMACS is distributed in the hope that it will be useful,
15 * but WITHOUT ANY WARRANTY; without even the implied warranty of
16 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
17 * Lesser General Public License for more details.
19 * You should have received a copy of the GNU Lesser General Public
20 * License along with GROMACS; if not, see
21 * http://www.gnu.org/licenses, or write to the Free Software Foundation,
22 * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
24 * If you want to redistribute modifications to GROMACS, please
25 * consider that scientific software is very special. Version
26 * control is crucial - bugs must be traceable. We will be happy to
27 * consider code for inclusion in the official distribution, but
28 * derived work must not be called official GROMACS. Details are found
29 * in the README & COPYING files - if they are missing, get the
30 * official version at http://www.gromacs.org.
32 * To help us fund GROMACS development, we humbly ask that you cite
33 * the research papers on the package. Check out http://www.gromacs.org.
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_ElecEwSw_VdwLJSw_GeomW4W4_VF_c
49 * Electrostatics interaction: Ewald
50 * VdW interaction: LennardJones
51 * Geometry: Water4-Water4
52 * Calculate force/pot: PotentialAndForce
55 nb_kernel_ElecEwSw_VdwLJSw_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 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
105 real rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
112 jindex = nlist->jindex;
114 shiftidx = nlist->shift;
116 shiftvec = fr->shift_vec[0];
117 fshift = fr->fshift[0];
119 charge = mdatoms->chargeA;
120 nvdwtype = fr->ntype;
122 vdwtype = mdatoms->typeA;
124 sh_ewald = fr->ic->sh_ewald;
125 ewtab = fr->ic->tabq_coul_FDV0;
126 ewtabscale = fr->ic->tabq_scale;
127 ewtabhalfspace = 0.5/ewtabscale;
129 /* Setup water-specific parameters */
130 inr = nlist->iinr[0];
131 iq1 = facel*charge[inr+1];
132 iq2 = facel*charge[inr+2];
133 iq3 = facel*charge[inr+3];
134 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
139 vdwjidx0 = 2*vdwtype[inr+0];
140 c6_00 = vdwparam[vdwioffset0+vdwjidx0];
141 c12_00 = vdwparam[vdwioffset0+vdwjidx0+1];
152 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
153 rcutoff = fr->rcoulomb;
154 rcutoff2 = rcutoff*rcutoff;
156 rswitch = fr->rcoulomb_switch;
157 /* Setup switch parameters */
159 swV3 = -10.0/(d*d*d);
160 swV4 = 15.0/(d*d*d*d);
161 swV5 = -6.0/(d*d*d*d*d);
162 swF2 = -30.0/(d*d*d);
163 swF3 = 60.0/(d*d*d*d);
164 swF4 = -30.0/(d*d*d*d*d);
169 /* Start outer loop over neighborlists */
170 for(iidx=0; iidx<nri; iidx++)
172 /* Load shift vector for this list */
173 i_shift_offset = DIM*shiftidx[iidx];
174 shX = shiftvec[i_shift_offset+XX];
175 shY = shiftvec[i_shift_offset+YY];
176 shZ = shiftvec[i_shift_offset+ZZ];
178 /* Load limits for loop over neighbors */
179 j_index_start = jindex[iidx];
180 j_index_end = jindex[iidx+1];
182 /* Get outer coordinate index */
184 i_coord_offset = DIM*inr;
186 /* Load i particle coords and add shift vector */
187 ix0 = shX + x[i_coord_offset+DIM*0+XX];
188 iy0 = shY + x[i_coord_offset+DIM*0+YY];
189 iz0 = shZ + x[i_coord_offset+DIM*0+ZZ];
190 ix1 = shX + x[i_coord_offset+DIM*1+XX];
191 iy1 = shY + x[i_coord_offset+DIM*1+YY];
192 iz1 = shZ + x[i_coord_offset+DIM*1+ZZ];
193 ix2 = shX + x[i_coord_offset+DIM*2+XX];
194 iy2 = shY + x[i_coord_offset+DIM*2+YY];
195 iz2 = shZ + x[i_coord_offset+DIM*2+ZZ];
196 ix3 = shX + x[i_coord_offset+DIM*3+XX];
197 iy3 = shY + x[i_coord_offset+DIM*3+YY];
198 iz3 = shZ + x[i_coord_offset+DIM*3+ZZ];
213 /* Reset potential sums */
217 /* Start inner kernel loop */
218 for(jidx=j_index_start; jidx<j_index_end; jidx++)
220 /* Get j neighbor index, and coordinate index */
222 j_coord_offset = DIM*jnr;
224 /* load j atom coordinates */
225 jx0 = x[j_coord_offset+DIM*0+XX];
226 jy0 = x[j_coord_offset+DIM*0+YY];
227 jz0 = x[j_coord_offset+DIM*0+ZZ];
228 jx1 = x[j_coord_offset+DIM*1+XX];
229 jy1 = x[j_coord_offset+DIM*1+YY];
230 jz1 = x[j_coord_offset+DIM*1+ZZ];
231 jx2 = x[j_coord_offset+DIM*2+XX];
232 jy2 = x[j_coord_offset+DIM*2+YY];
233 jz2 = x[j_coord_offset+DIM*2+ZZ];
234 jx3 = x[j_coord_offset+DIM*3+XX];
235 jy3 = x[j_coord_offset+DIM*3+YY];
236 jz3 = x[j_coord_offset+DIM*3+ZZ];
238 /* Calculate displacement vector */
270 /* Calculate squared distance and things based on it */
271 rsq00 = dx00*dx00+dy00*dy00+dz00*dz00;
272 rsq11 = dx11*dx11+dy11*dy11+dz11*dz11;
273 rsq12 = dx12*dx12+dy12*dy12+dz12*dz12;
274 rsq13 = dx13*dx13+dy13*dy13+dz13*dz13;
275 rsq21 = dx21*dx21+dy21*dy21+dz21*dz21;
276 rsq22 = dx22*dx22+dy22*dy22+dz22*dz22;
277 rsq23 = dx23*dx23+dy23*dy23+dz23*dz23;
278 rsq31 = dx31*dx31+dy31*dy31+dz31*dz31;
279 rsq32 = dx32*dx32+dy32*dy32+dz32*dz32;
280 rsq33 = dx33*dx33+dy33*dy33+dz33*dz33;
282 rinv00 = gmx_invsqrt(rsq00);
283 rinv11 = gmx_invsqrt(rsq11);
284 rinv12 = gmx_invsqrt(rsq12);
285 rinv13 = gmx_invsqrt(rsq13);
286 rinv21 = gmx_invsqrt(rsq21);
287 rinv22 = gmx_invsqrt(rsq22);
288 rinv23 = gmx_invsqrt(rsq23);
289 rinv31 = gmx_invsqrt(rsq31);
290 rinv32 = gmx_invsqrt(rsq32);
291 rinv33 = gmx_invsqrt(rsq33);
293 rinvsq00 = rinv00*rinv00;
294 rinvsq11 = rinv11*rinv11;
295 rinvsq12 = rinv12*rinv12;
296 rinvsq13 = rinv13*rinv13;
297 rinvsq21 = rinv21*rinv21;
298 rinvsq22 = rinv22*rinv22;
299 rinvsq23 = rinv23*rinv23;
300 rinvsq31 = rinv31*rinv31;
301 rinvsq32 = rinv32*rinv32;
302 rinvsq33 = rinv33*rinv33;
304 /**************************
305 * CALCULATE INTERACTIONS *
306 **************************/
313 /* LENNARD-JONES DISPERSION/REPULSION */
315 rinvsix = rinvsq00*rinvsq00*rinvsq00;
316 vvdw6 = c6_00*rinvsix;
317 vvdw12 = c12_00*rinvsix*rinvsix;
318 vvdw = vvdw12*(1.0/12.0) - vvdw6*(1.0/6.0);
319 fvdw = (vvdw12-vvdw6)*rinvsq00;
322 d = (d>0.0) ? d : 0.0;
324 sw = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
326 dsw = d2*(swF2+d*(swF3+d*swF4));
328 /* Evaluate switch function */
329 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
330 fvdw = fvdw*sw - rinv00*vvdw*dsw;
333 /* Update potential sums from outer loop */
338 /* Calculate temporary vectorial force */
343 /* Update vectorial force */
347 f[j_coord_offset+DIM*0+XX] -= tx;
348 f[j_coord_offset+DIM*0+YY] -= ty;
349 f[j_coord_offset+DIM*0+ZZ] -= tz;
353 /**************************
354 * CALCULATE INTERACTIONS *
355 **************************/
362 /* EWALD ELECTROSTATICS */
364 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
365 ewrt = r11*ewtabscale;
369 felec = ewtab[ewitab]+eweps*ewtab[ewitab+1];
370 velec = qq11*(rinv11-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
371 felec = qq11*rinv11*(rinvsq11-felec);
374 d = (d>0.0) ? d : 0.0;
376 sw = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
378 dsw = d2*(swF2+d*(swF3+d*swF4));
380 /* Evaluate switch function */
381 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
382 felec = felec*sw - rinv11*velec*dsw;
385 /* Update potential sums from outer loop */
390 /* Calculate temporary vectorial force */
395 /* Update vectorial force */
399 f[j_coord_offset+DIM*1+XX] -= tx;
400 f[j_coord_offset+DIM*1+YY] -= ty;
401 f[j_coord_offset+DIM*1+ZZ] -= tz;
405 /**************************
406 * CALCULATE INTERACTIONS *
407 **************************/
414 /* EWALD ELECTROSTATICS */
416 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
417 ewrt = r12*ewtabscale;
421 felec = ewtab[ewitab]+eweps*ewtab[ewitab+1];
422 velec = qq12*(rinv12-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
423 felec = qq12*rinv12*(rinvsq12-felec);
426 d = (d>0.0) ? d : 0.0;
428 sw = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
430 dsw = d2*(swF2+d*(swF3+d*swF4));
432 /* Evaluate switch function */
433 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
434 felec = felec*sw - rinv12*velec*dsw;
437 /* Update potential sums from outer loop */
442 /* Calculate temporary vectorial force */
447 /* Update vectorial force */
451 f[j_coord_offset+DIM*2+XX] -= tx;
452 f[j_coord_offset+DIM*2+YY] -= ty;
453 f[j_coord_offset+DIM*2+ZZ] -= tz;
457 /**************************
458 * CALCULATE INTERACTIONS *
459 **************************/
466 /* EWALD ELECTROSTATICS */
468 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
469 ewrt = r13*ewtabscale;
473 felec = ewtab[ewitab]+eweps*ewtab[ewitab+1];
474 velec = qq13*(rinv13-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
475 felec = qq13*rinv13*(rinvsq13-felec);
478 d = (d>0.0) ? d : 0.0;
480 sw = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
482 dsw = d2*(swF2+d*(swF3+d*swF4));
484 /* Evaluate switch function */
485 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
486 felec = felec*sw - rinv13*velec*dsw;
489 /* Update potential sums from outer loop */
494 /* Calculate temporary vectorial force */
499 /* Update vectorial force */
503 f[j_coord_offset+DIM*3+XX] -= tx;
504 f[j_coord_offset+DIM*3+YY] -= ty;
505 f[j_coord_offset+DIM*3+ZZ] -= tz;
509 /**************************
510 * CALCULATE INTERACTIONS *
511 **************************/
518 /* EWALD ELECTROSTATICS */
520 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
521 ewrt = r21*ewtabscale;
525 felec = ewtab[ewitab]+eweps*ewtab[ewitab+1];
526 velec = qq21*(rinv21-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
527 felec = qq21*rinv21*(rinvsq21-felec);
530 d = (d>0.0) ? d : 0.0;
532 sw = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
534 dsw = d2*(swF2+d*(swF3+d*swF4));
536 /* Evaluate switch function */
537 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
538 felec = felec*sw - rinv21*velec*dsw;
541 /* Update potential sums from outer loop */
546 /* Calculate temporary vectorial force */
551 /* Update vectorial force */
555 f[j_coord_offset+DIM*1+XX] -= tx;
556 f[j_coord_offset+DIM*1+YY] -= ty;
557 f[j_coord_offset+DIM*1+ZZ] -= tz;
561 /**************************
562 * CALCULATE INTERACTIONS *
563 **************************/
570 /* EWALD ELECTROSTATICS */
572 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
573 ewrt = r22*ewtabscale;
577 felec = ewtab[ewitab]+eweps*ewtab[ewitab+1];
578 velec = qq22*(rinv22-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
579 felec = qq22*rinv22*(rinvsq22-felec);
582 d = (d>0.0) ? d : 0.0;
584 sw = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
586 dsw = d2*(swF2+d*(swF3+d*swF4));
588 /* Evaluate switch function */
589 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
590 felec = felec*sw - rinv22*velec*dsw;
593 /* Update potential sums from outer loop */
598 /* Calculate temporary vectorial force */
603 /* Update vectorial force */
607 f[j_coord_offset+DIM*2+XX] -= tx;
608 f[j_coord_offset+DIM*2+YY] -= ty;
609 f[j_coord_offset+DIM*2+ZZ] -= tz;
613 /**************************
614 * CALCULATE INTERACTIONS *
615 **************************/
622 /* EWALD ELECTROSTATICS */
624 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
625 ewrt = r23*ewtabscale;
629 felec = ewtab[ewitab]+eweps*ewtab[ewitab+1];
630 velec = qq23*(rinv23-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
631 felec = qq23*rinv23*(rinvsq23-felec);
634 d = (d>0.0) ? d : 0.0;
636 sw = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
638 dsw = d2*(swF2+d*(swF3+d*swF4));
640 /* Evaluate switch function */
641 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
642 felec = felec*sw - rinv23*velec*dsw;
645 /* Update potential sums from outer loop */
650 /* Calculate temporary vectorial force */
655 /* Update vectorial force */
659 f[j_coord_offset+DIM*3+XX] -= tx;
660 f[j_coord_offset+DIM*3+YY] -= ty;
661 f[j_coord_offset+DIM*3+ZZ] -= tz;
665 /**************************
666 * CALCULATE INTERACTIONS *
667 **************************/
674 /* EWALD ELECTROSTATICS */
676 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
677 ewrt = r31*ewtabscale;
681 felec = ewtab[ewitab]+eweps*ewtab[ewitab+1];
682 velec = qq31*(rinv31-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
683 felec = qq31*rinv31*(rinvsq31-felec);
686 d = (d>0.0) ? d : 0.0;
688 sw = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
690 dsw = d2*(swF2+d*(swF3+d*swF4));
692 /* Evaluate switch function */
693 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
694 felec = felec*sw - rinv31*velec*dsw;
697 /* Update potential sums from outer loop */
702 /* Calculate temporary vectorial force */
707 /* Update vectorial force */
711 f[j_coord_offset+DIM*1+XX] -= tx;
712 f[j_coord_offset+DIM*1+YY] -= ty;
713 f[j_coord_offset+DIM*1+ZZ] -= tz;
717 /**************************
718 * CALCULATE INTERACTIONS *
719 **************************/
726 /* EWALD ELECTROSTATICS */
728 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
729 ewrt = r32*ewtabscale;
733 felec = ewtab[ewitab]+eweps*ewtab[ewitab+1];
734 velec = qq32*(rinv32-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
735 felec = qq32*rinv32*(rinvsq32-felec);
738 d = (d>0.0) ? d : 0.0;
740 sw = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
742 dsw = d2*(swF2+d*(swF3+d*swF4));
744 /* Evaluate switch function */
745 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
746 felec = felec*sw - rinv32*velec*dsw;
749 /* Update potential sums from outer loop */
754 /* Calculate temporary vectorial force */
759 /* Update vectorial force */
763 f[j_coord_offset+DIM*2+XX] -= tx;
764 f[j_coord_offset+DIM*2+YY] -= ty;
765 f[j_coord_offset+DIM*2+ZZ] -= tz;
769 /**************************
770 * CALCULATE INTERACTIONS *
771 **************************/
778 /* EWALD ELECTROSTATICS */
780 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
781 ewrt = r33*ewtabscale;
785 felec = ewtab[ewitab]+eweps*ewtab[ewitab+1];
786 velec = qq33*(rinv33-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
787 felec = qq33*rinv33*(rinvsq33-felec);
790 d = (d>0.0) ? d : 0.0;
792 sw = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
794 dsw = d2*(swF2+d*(swF3+d*swF4));
796 /* Evaluate switch function */
797 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
798 felec = felec*sw - rinv33*velec*dsw;
801 /* Update potential sums from outer loop */
806 /* Calculate temporary vectorial force */
811 /* Update vectorial force */
815 f[j_coord_offset+DIM*3+XX] -= tx;
816 f[j_coord_offset+DIM*3+YY] -= ty;
817 f[j_coord_offset+DIM*3+ZZ] -= tz;
821 /* Inner loop uses 575 flops */
823 /* End of innermost loop */
826 f[i_coord_offset+DIM*0+XX] += fix0;
827 f[i_coord_offset+DIM*0+YY] += fiy0;
828 f[i_coord_offset+DIM*0+ZZ] += fiz0;
832 f[i_coord_offset+DIM*1+XX] += fix1;
833 f[i_coord_offset+DIM*1+YY] += fiy1;
834 f[i_coord_offset+DIM*1+ZZ] += fiz1;
838 f[i_coord_offset+DIM*2+XX] += fix2;
839 f[i_coord_offset+DIM*2+YY] += fiy2;
840 f[i_coord_offset+DIM*2+ZZ] += fiz2;
844 f[i_coord_offset+DIM*3+XX] += fix3;
845 f[i_coord_offset+DIM*3+YY] += fiy3;
846 f[i_coord_offset+DIM*3+ZZ] += fiz3;
850 fshift[i_shift_offset+XX] += tx;
851 fshift[i_shift_offset+YY] += ty;
852 fshift[i_shift_offset+ZZ] += tz;
855 /* Update potential energies */
856 kernel_data->energygrp_elec[ggid] += velecsum;
857 kernel_data->energygrp_vdw[ggid] += vvdwsum;
859 /* Increment number of inner iterations */
860 inneriter += j_index_end - j_index_start;
862 /* Outer loop uses 41 flops */
865 /* Increment number of outer iterations */
868 /* Update outer/inner flops */
870 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*41 + inneriter*575);
873 * Gromacs nonbonded kernel: nb_kernel_ElecEwSw_VdwLJSw_GeomW4W4_F_c
874 * Electrostatics interaction: Ewald
875 * VdW interaction: LennardJones
876 * Geometry: Water4-Water4
877 * Calculate force/pot: Force
880 nb_kernel_ElecEwSw_VdwLJSw_GeomW4W4_F_c
881 (t_nblist * gmx_restrict nlist,
882 rvec * gmx_restrict xx,
883 rvec * gmx_restrict ff,
884 t_forcerec * gmx_restrict fr,
885 t_mdatoms * gmx_restrict mdatoms,
886 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
887 t_nrnb * gmx_restrict nrnb)
889 int i_shift_offset,i_coord_offset,j_coord_offset;
890 int j_index_start,j_index_end;
891 int nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
892 real shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
893 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
894 real *shiftvec,*fshift,*x,*f;
896 real ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
898 real ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
900 real ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
902 real ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
904 real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
906 real jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
908 real jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
910 real jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
911 real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
912 real dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
913 real dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
914 real dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13,cexp1_13,cexp2_13;
915 real dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
916 real dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
917 real dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23,cexp1_23,cexp2_23;
918 real dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31,cexp1_31,cexp2_31;
919 real dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32,cexp1_32,cexp2_32;
920 real dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33,cexp1_33,cexp2_33;
921 real velec,felec,velecsum,facel,crf,krf,krf2;
924 real rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
928 real ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
930 real rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
937 jindex = nlist->jindex;
939 shiftidx = nlist->shift;
941 shiftvec = fr->shift_vec[0];
942 fshift = fr->fshift[0];
944 charge = mdatoms->chargeA;
945 nvdwtype = fr->ntype;
947 vdwtype = mdatoms->typeA;
949 sh_ewald = fr->ic->sh_ewald;
950 ewtab = fr->ic->tabq_coul_FDV0;
951 ewtabscale = fr->ic->tabq_scale;
952 ewtabhalfspace = 0.5/ewtabscale;
954 /* Setup water-specific parameters */
955 inr = nlist->iinr[0];
956 iq1 = facel*charge[inr+1];
957 iq2 = facel*charge[inr+2];
958 iq3 = facel*charge[inr+3];
959 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
964 vdwjidx0 = 2*vdwtype[inr+0];
965 c6_00 = vdwparam[vdwioffset0+vdwjidx0];
966 c12_00 = vdwparam[vdwioffset0+vdwjidx0+1];
977 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
978 rcutoff = fr->rcoulomb;
979 rcutoff2 = rcutoff*rcutoff;
981 rswitch = fr->rcoulomb_switch;
982 /* Setup switch parameters */
984 swV3 = -10.0/(d*d*d);
985 swV4 = 15.0/(d*d*d*d);
986 swV5 = -6.0/(d*d*d*d*d);
987 swF2 = -30.0/(d*d*d);
988 swF3 = 60.0/(d*d*d*d);
989 swF4 = -30.0/(d*d*d*d*d);
994 /* Start outer loop over neighborlists */
995 for(iidx=0; iidx<nri; iidx++)
997 /* Load shift vector for this list */
998 i_shift_offset = DIM*shiftidx[iidx];
999 shX = shiftvec[i_shift_offset+XX];
1000 shY = shiftvec[i_shift_offset+YY];
1001 shZ = shiftvec[i_shift_offset+ZZ];
1003 /* Load limits for loop over neighbors */
1004 j_index_start = jindex[iidx];
1005 j_index_end = jindex[iidx+1];
1007 /* Get outer coordinate index */
1009 i_coord_offset = DIM*inr;
1011 /* Load i particle coords and add shift vector */
1012 ix0 = shX + x[i_coord_offset+DIM*0+XX];
1013 iy0 = shY + x[i_coord_offset+DIM*0+YY];
1014 iz0 = shZ + x[i_coord_offset+DIM*0+ZZ];
1015 ix1 = shX + x[i_coord_offset+DIM*1+XX];
1016 iy1 = shY + x[i_coord_offset+DIM*1+YY];
1017 iz1 = shZ + x[i_coord_offset+DIM*1+ZZ];
1018 ix2 = shX + x[i_coord_offset+DIM*2+XX];
1019 iy2 = shY + x[i_coord_offset+DIM*2+YY];
1020 iz2 = shZ + x[i_coord_offset+DIM*2+ZZ];
1021 ix3 = shX + x[i_coord_offset+DIM*3+XX];
1022 iy3 = shY + x[i_coord_offset+DIM*3+YY];
1023 iz3 = shZ + x[i_coord_offset+DIM*3+ZZ];
1038 /* Start inner kernel loop */
1039 for(jidx=j_index_start; jidx<j_index_end; jidx++)
1041 /* Get j neighbor index, and coordinate index */
1043 j_coord_offset = DIM*jnr;
1045 /* load j atom coordinates */
1046 jx0 = x[j_coord_offset+DIM*0+XX];
1047 jy0 = x[j_coord_offset+DIM*0+YY];
1048 jz0 = x[j_coord_offset+DIM*0+ZZ];
1049 jx1 = x[j_coord_offset+DIM*1+XX];
1050 jy1 = x[j_coord_offset+DIM*1+YY];
1051 jz1 = x[j_coord_offset+DIM*1+ZZ];
1052 jx2 = x[j_coord_offset+DIM*2+XX];
1053 jy2 = x[j_coord_offset+DIM*2+YY];
1054 jz2 = x[j_coord_offset+DIM*2+ZZ];
1055 jx3 = x[j_coord_offset+DIM*3+XX];
1056 jy3 = x[j_coord_offset+DIM*3+YY];
1057 jz3 = x[j_coord_offset+DIM*3+ZZ];
1059 /* Calculate displacement vector */
1091 /* Calculate squared distance and things based on it */
1092 rsq00 = dx00*dx00+dy00*dy00+dz00*dz00;
1093 rsq11 = dx11*dx11+dy11*dy11+dz11*dz11;
1094 rsq12 = dx12*dx12+dy12*dy12+dz12*dz12;
1095 rsq13 = dx13*dx13+dy13*dy13+dz13*dz13;
1096 rsq21 = dx21*dx21+dy21*dy21+dz21*dz21;
1097 rsq22 = dx22*dx22+dy22*dy22+dz22*dz22;
1098 rsq23 = dx23*dx23+dy23*dy23+dz23*dz23;
1099 rsq31 = dx31*dx31+dy31*dy31+dz31*dz31;
1100 rsq32 = dx32*dx32+dy32*dy32+dz32*dz32;
1101 rsq33 = dx33*dx33+dy33*dy33+dz33*dz33;
1103 rinv00 = gmx_invsqrt(rsq00);
1104 rinv11 = gmx_invsqrt(rsq11);
1105 rinv12 = gmx_invsqrt(rsq12);
1106 rinv13 = gmx_invsqrt(rsq13);
1107 rinv21 = gmx_invsqrt(rsq21);
1108 rinv22 = gmx_invsqrt(rsq22);
1109 rinv23 = gmx_invsqrt(rsq23);
1110 rinv31 = gmx_invsqrt(rsq31);
1111 rinv32 = gmx_invsqrt(rsq32);
1112 rinv33 = gmx_invsqrt(rsq33);
1114 rinvsq00 = rinv00*rinv00;
1115 rinvsq11 = rinv11*rinv11;
1116 rinvsq12 = rinv12*rinv12;
1117 rinvsq13 = rinv13*rinv13;
1118 rinvsq21 = rinv21*rinv21;
1119 rinvsq22 = rinv22*rinv22;
1120 rinvsq23 = rinv23*rinv23;
1121 rinvsq31 = rinv31*rinv31;
1122 rinvsq32 = rinv32*rinv32;
1123 rinvsq33 = rinv33*rinv33;
1125 /**************************
1126 * CALCULATE INTERACTIONS *
1127 **************************/
1134 /* LENNARD-JONES DISPERSION/REPULSION */
1136 rinvsix = rinvsq00*rinvsq00*rinvsq00;
1137 vvdw6 = c6_00*rinvsix;
1138 vvdw12 = c12_00*rinvsix*rinvsix;
1139 vvdw = vvdw12*(1.0/12.0) - vvdw6*(1.0/6.0);
1140 fvdw = (vvdw12-vvdw6)*rinvsq00;
1143 d = (d>0.0) ? d : 0.0;
1145 sw = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
1147 dsw = d2*(swF2+d*(swF3+d*swF4));
1149 /* Evaluate switch function */
1150 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1151 fvdw = fvdw*sw - rinv00*vvdw*dsw;
1155 /* Calculate temporary vectorial force */
1160 /* Update vectorial force */
1164 f[j_coord_offset+DIM*0+XX] -= tx;
1165 f[j_coord_offset+DIM*0+YY] -= ty;
1166 f[j_coord_offset+DIM*0+ZZ] -= tz;
1170 /**************************
1171 * CALCULATE INTERACTIONS *
1172 **************************/
1179 /* EWALD ELECTROSTATICS */
1181 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1182 ewrt = r11*ewtabscale;
1184 eweps = ewrt-ewitab;
1186 felec = ewtab[ewitab]+eweps*ewtab[ewitab+1];
1187 velec = qq11*(rinv11-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
1188 felec = qq11*rinv11*(rinvsq11-felec);
1191 d = (d>0.0) ? d : 0.0;
1193 sw = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
1195 dsw = d2*(swF2+d*(swF3+d*swF4));
1197 /* Evaluate switch function */
1198 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1199 felec = felec*sw - rinv11*velec*dsw;
1203 /* Calculate temporary vectorial force */
1208 /* Update vectorial force */
1212 f[j_coord_offset+DIM*1+XX] -= tx;
1213 f[j_coord_offset+DIM*1+YY] -= ty;
1214 f[j_coord_offset+DIM*1+ZZ] -= tz;
1218 /**************************
1219 * CALCULATE INTERACTIONS *
1220 **************************/
1227 /* EWALD ELECTROSTATICS */
1229 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1230 ewrt = r12*ewtabscale;
1232 eweps = ewrt-ewitab;
1234 felec = ewtab[ewitab]+eweps*ewtab[ewitab+1];
1235 velec = qq12*(rinv12-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
1236 felec = qq12*rinv12*(rinvsq12-felec);
1239 d = (d>0.0) ? d : 0.0;
1241 sw = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
1243 dsw = d2*(swF2+d*(swF3+d*swF4));
1245 /* Evaluate switch function */
1246 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1247 felec = felec*sw - rinv12*velec*dsw;
1251 /* Calculate temporary vectorial force */
1256 /* Update vectorial force */
1260 f[j_coord_offset+DIM*2+XX] -= tx;
1261 f[j_coord_offset+DIM*2+YY] -= ty;
1262 f[j_coord_offset+DIM*2+ZZ] -= tz;
1266 /**************************
1267 * CALCULATE INTERACTIONS *
1268 **************************/
1275 /* EWALD ELECTROSTATICS */
1277 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1278 ewrt = r13*ewtabscale;
1280 eweps = ewrt-ewitab;
1282 felec = ewtab[ewitab]+eweps*ewtab[ewitab+1];
1283 velec = qq13*(rinv13-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
1284 felec = qq13*rinv13*(rinvsq13-felec);
1287 d = (d>0.0) ? d : 0.0;
1289 sw = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
1291 dsw = d2*(swF2+d*(swF3+d*swF4));
1293 /* Evaluate switch function */
1294 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1295 felec = felec*sw - rinv13*velec*dsw;
1299 /* Calculate temporary vectorial force */
1304 /* Update vectorial force */
1308 f[j_coord_offset+DIM*3+XX] -= tx;
1309 f[j_coord_offset+DIM*3+YY] -= ty;
1310 f[j_coord_offset+DIM*3+ZZ] -= tz;
1314 /**************************
1315 * CALCULATE INTERACTIONS *
1316 **************************/
1323 /* EWALD ELECTROSTATICS */
1325 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1326 ewrt = r21*ewtabscale;
1328 eweps = ewrt-ewitab;
1330 felec = ewtab[ewitab]+eweps*ewtab[ewitab+1];
1331 velec = qq21*(rinv21-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
1332 felec = qq21*rinv21*(rinvsq21-felec);
1335 d = (d>0.0) ? d : 0.0;
1337 sw = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
1339 dsw = d2*(swF2+d*(swF3+d*swF4));
1341 /* Evaluate switch function */
1342 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1343 felec = felec*sw - rinv21*velec*dsw;
1347 /* Calculate temporary vectorial force */
1352 /* Update vectorial force */
1356 f[j_coord_offset+DIM*1+XX] -= tx;
1357 f[j_coord_offset+DIM*1+YY] -= ty;
1358 f[j_coord_offset+DIM*1+ZZ] -= tz;
1362 /**************************
1363 * CALCULATE INTERACTIONS *
1364 **************************/
1371 /* EWALD ELECTROSTATICS */
1373 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1374 ewrt = r22*ewtabscale;
1376 eweps = ewrt-ewitab;
1378 felec = ewtab[ewitab]+eweps*ewtab[ewitab+1];
1379 velec = qq22*(rinv22-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
1380 felec = qq22*rinv22*(rinvsq22-felec);
1383 d = (d>0.0) ? d : 0.0;
1385 sw = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
1387 dsw = d2*(swF2+d*(swF3+d*swF4));
1389 /* Evaluate switch function */
1390 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1391 felec = felec*sw - rinv22*velec*dsw;
1395 /* Calculate temporary vectorial force */
1400 /* Update vectorial force */
1404 f[j_coord_offset+DIM*2+XX] -= tx;
1405 f[j_coord_offset+DIM*2+YY] -= ty;
1406 f[j_coord_offset+DIM*2+ZZ] -= tz;
1410 /**************************
1411 * CALCULATE INTERACTIONS *
1412 **************************/
1419 /* EWALD ELECTROSTATICS */
1421 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1422 ewrt = r23*ewtabscale;
1424 eweps = ewrt-ewitab;
1426 felec = ewtab[ewitab]+eweps*ewtab[ewitab+1];
1427 velec = qq23*(rinv23-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
1428 felec = qq23*rinv23*(rinvsq23-felec);
1431 d = (d>0.0) ? d : 0.0;
1433 sw = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
1435 dsw = d2*(swF2+d*(swF3+d*swF4));
1437 /* Evaluate switch function */
1438 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1439 felec = felec*sw - rinv23*velec*dsw;
1443 /* Calculate temporary vectorial force */
1448 /* Update vectorial force */
1452 f[j_coord_offset+DIM*3+XX] -= tx;
1453 f[j_coord_offset+DIM*3+YY] -= ty;
1454 f[j_coord_offset+DIM*3+ZZ] -= tz;
1458 /**************************
1459 * CALCULATE INTERACTIONS *
1460 **************************/
1467 /* EWALD ELECTROSTATICS */
1469 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1470 ewrt = r31*ewtabscale;
1472 eweps = ewrt-ewitab;
1474 felec = ewtab[ewitab]+eweps*ewtab[ewitab+1];
1475 velec = qq31*(rinv31-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
1476 felec = qq31*rinv31*(rinvsq31-felec);
1479 d = (d>0.0) ? d : 0.0;
1481 sw = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
1483 dsw = d2*(swF2+d*(swF3+d*swF4));
1485 /* Evaluate switch function */
1486 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1487 felec = felec*sw - rinv31*velec*dsw;
1491 /* Calculate temporary vectorial force */
1496 /* Update vectorial force */
1500 f[j_coord_offset+DIM*1+XX] -= tx;
1501 f[j_coord_offset+DIM*1+YY] -= ty;
1502 f[j_coord_offset+DIM*1+ZZ] -= tz;
1506 /**************************
1507 * CALCULATE INTERACTIONS *
1508 **************************/
1515 /* EWALD ELECTROSTATICS */
1517 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1518 ewrt = r32*ewtabscale;
1520 eweps = ewrt-ewitab;
1522 felec = ewtab[ewitab]+eweps*ewtab[ewitab+1];
1523 velec = qq32*(rinv32-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
1524 felec = qq32*rinv32*(rinvsq32-felec);
1527 d = (d>0.0) ? d : 0.0;
1529 sw = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
1531 dsw = d2*(swF2+d*(swF3+d*swF4));
1533 /* Evaluate switch function */
1534 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1535 felec = felec*sw - rinv32*velec*dsw;
1539 /* Calculate temporary vectorial force */
1544 /* Update vectorial force */
1548 f[j_coord_offset+DIM*2+XX] -= tx;
1549 f[j_coord_offset+DIM*2+YY] -= ty;
1550 f[j_coord_offset+DIM*2+ZZ] -= tz;
1554 /**************************
1555 * CALCULATE INTERACTIONS *
1556 **************************/
1563 /* EWALD ELECTROSTATICS */
1565 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1566 ewrt = r33*ewtabscale;
1568 eweps = ewrt-ewitab;
1570 felec = ewtab[ewitab]+eweps*ewtab[ewitab+1];
1571 velec = qq33*(rinv33-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
1572 felec = qq33*rinv33*(rinvsq33-felec);
1575 d = (d>0.0) ? d : 0.0;
1577 sw = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
1579 dsw = d2*(swF2+d*(swF3+d*swF4));
1581 /* Evaluate switch function */
1582 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1583 felec = felec*sw - rinv33*velec*dsw;
1587 /* Calculate temporary vectorial force */
1592 /* Update vectorial force */
1596 f[j_coord_offset+DIM*3+XX] -= tx;
1597 f[j_coord_offset+DIM*3+YY] -= ty;
1598 f[j_coord_offset+DIM*3+ZZ] -= tz;
1602 /* Inner loop uses 555 flops */
1604 /* End of innermost loop */
1607 f[i_coord_offset+DIM*0+XX] += fix0;
1608 f[i_coord_offset+DIM*0+YY] += fiy0;
1609 f[i_coord_offset+DIM*0+ZZ] += fiz0;
1613 f[i_coord_offset+DIM*1+XX] += fix1;
1614 f[i_coord_offset+DIM*1+YY] += fiy1;
1615 f[i_coord_offset+DIM*1+ZZ] += fiz1;
1619 f[i_coord_offset+DIM*2+XX] += fix2;
1620 f[i_coord_offset+DIM*2+YY] += fiy2;
1621 f[i_coord_offset+DIM*2+ZZ] += fiz2;
1625 f[i_coord_offset+DIM*3+XX] += fix3;
1626 f[i_coord_offset+DIM*3+YY] += fiy3;
1627 f[i_coord_offset+DIM*3+ZZ] += fiz3;
1631 fshift[i_shift_offset+XX] += tx;
1632 fshift[i_shift_offset+YY] += ty;
1633 fshift[i_shift_offset+ZZ] += tz;
1635 /* Increment number of inner iterations */
1636 inneriter += j_index_end - j_index_start;
1638 /* Outer loop uses 39 flops */
1641 /* Increment number of outer iterations */
1644 /* Update outer/inner flops */
1646 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*39 + inneriter*555);