src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecCSTab_VdwLJ_GeomW4W4_c.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   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.
   8  *
   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.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS c kernel generator.
  37  */
  38 #include "config.h"
  39
  40 #include <math.h>
  41
  42 #include "../nb_kernel.h"
  43 #include "gromacs/legacyheaders/types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "gromacs/legacyheaders/nrnb.h"
  46
  47 /*
  48  * Gromacs nonbonded kernel:   nb_kernel_ElecCSTab_VdwLJ_GeomW4W4_VF_c
  49  * Electrostatics interaction: CubicSplineTable
  50  * VdW interaction:            LennardJones
  51  * Geometry:                   Water4-Water4
  52  * Calculate force/pot:        PotentialAndForce
  53  */
  54 void
  55 nb_kernel_ElecCSTab_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)
  63 {
  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;
  70     int              vdwioffset0;
  71     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  72     int              vdwioffset1;
  73     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  74     int              vdwioffset2;
  75     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  76     int              vdwioffset3;
  77     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  78     int              vdwjidx0;
  79     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  80     int              vdwjidx1;
  81     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  82     int              vdwjidx2;
  83     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  84     int              vdwjidx3;
  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;
  97     real             *charge;
  98     int              nvdwtype;
  99     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 100     int              *vdwtype;
 101     real             *vdwparam;
 102     int              vfitab;
 103     real             rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
 104     real             *vftab;
 105
 106     x                = xx[0];
 107     f                = ff[0];
 108
 109     nri              = nlist->nri;
 110     iinr             = nlist->iinr;
 111     jindex           = nlist->jindex;
 112     jjnr             = nlist->jjnr;
 113     shiftidx         = nlist->shift;
 114     gid              = nlist->gid;
 115     shiftvec         = fr->shift_vec[0];
 116     fshift           = fr->fshift[0];
 117     facel            = fr->epsfac;
 118     charge           = mdatoms->chargeA;
 119     nvdwtype         = fr->ntype;
 120     vdwparam         = fr->nbfp;
 121     vdwtype          = mdatoms->typeA;
 122
 123     vftab            = kernel_data->table_elec->data;
 124     vftabscale       = kernel_data->table_elec->scale;
 125
 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];
 132
 133     jq1              = charge[inr+1];
 134     jq2              = charge[inr+2];
 135     jq3              = charge[inr+3];
 136     vdwjidx0         = 2*vdwtype[inr+0];
 137     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 138     c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 139     qq11             = iq1*jq1;
 140     qq12             = iq1*jq2;
 141     qq13             = iq1*jq3;
 142     qq21             = iq2*jq1;
 143     qq22             = iq2*jq2;
 144     qq23             = iq2*jq3;
 145     qq31             = iq3*jq1;
 146     qq32             = iq3*jq2;
 147     qq33             = iq3*jq3;
 148
 149     outeriter        = 0;
 150     inneriter        = 0;
 151
 152     /* Start outer loop over neighborlists */
 153     for(iidx=0; iidx<nri; iidx++)
 154     {
 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];
 160
 161         /* Load limits for loop over neighbors */
 162         j_index_start    = jindex[iidx];
 163         j_index_end      = jindex[iidx+1];
 164
 165         /* Get outer coordinate index */
 166         inr              = iinr[iidx];
 167         i_coord_offset   = DIM*inr;
 168
 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];
 182
 183         fix0             = 0.0;
 184         fiy0             = 0.0;
 185         fiz0             = 0.0;
 186         fix1             = 0.0;
 187         fiy1             = 0.0;
 188         fiz1             = 0.0;
 189         fix2             = 0.0;
 190         fiy2             = 0.0;
 191         fiz2             = 0.0;
 192         fix3             = 0.0;
 193         fiy3             = 0.0;
 194         fiz3             = 0.0;
 195
 196         /* Reset potential sums */
 197         velecsum         = 0.0;
 198         vvdwsum          = 0.0;
 199
 200         /* Start inner kernel loop */
 201         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 202         {
 203             /* Get j neighbor index, and coordinate index */
 204             jnr              = jjnr[jidx];
 205             j_coord_offset   = DIM*jnr;
 206
 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];
 220
 221             /* Calculate displacement vector */
 222             dx00             = ix0 - jx0;
 223             dy00             = iy0 - jy0;
 224             dz00             = iz0 - jz0;
 225             dx11             = ix1 - jx1;
 226             dy11             = iy1 - jy1;
 227             dz11             = iz1 - jz1;
 228             dx12             = ix1 - jx2;
 229             dy12             = iy1 - jy2;
 230             dz12             = iz1 - jz2;
 231             dx13             = ix1 - jx3;
 232             dy13             = iy1 - jy3;
 233             dz13             = iz1 - jz3;
 234             dx21             = ix2 - jx1;
 235             dy21             = iy2 - jy1;
 236             dz21             = iz2 - jz1;
 237             dx22             = ix2 - jx2;
 238             dy22             = iy2 - jy2;
 239             dz22             = iz2 - jz2;
 240             dx23             = ix2 - jx3;
 241             dy23             = iy2 - jy3;
 242             dz23             = iz2 - jz3;
 243             dx31             = ix3 - jx1;
 244             dy31             = iy3 - jy1;
 245             dz31             = iz3 - jz1;
 246             dx32             = ix3 - jx2;
 247             dy32             = iy3 - jy2;
 248             dz32             = iz3 - jz2;
 249             dx33             = ix3 - jx3;
 250             dy33             = iy3 - jy3;
 251             dz33             = iz3 - jz3;
 252
 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;
 264
 265             rinv11           = gmx_invsqrt(rsq11);
 266             rinv12           = gmx_invsqrt(rsq12);
 267             rinv13           = gmx_invsqrt(rsq13);
 268             rinv21           = gmx_invsqrt(rsq21);
 269             rinv22           = gmx_invsqrt(rsq22);
 270             rinv23           = gmx_invsqrt(rsq23);
 271             rinv31           = gmx_invsqrt(rsq31);
 272             rinv32           = gmx_invsqrt(rsq32);
 273             rinv33           = gmx_invsqrt(rsq33);
 274
 275             rinvsq00         = 1.0/rsq00;
 276
 277             /**************************
 278              * CALCULATE INTERACTIONS *
 279              **************************/
 280
 281             /* LENNARD-JONES DISPERSION/REPULSION */
 282
 283             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 284             vvdw6            = c6_00*rinvsix;
 285             vvdw12           = c12_00*rinvsix*rinvsix;
 286             vvdw             = vvdw12*(1.0/12.0) - vvdw6*(1.0/6.0);
 287             fvdw             = (vvdw12-vvdw6)*rinvsq00;
 288
 289             /* Update potential sums from outer loop */
 290             vvdwsum         += vvdw;
 291
 292             fscal            = fvdw;
 293
 294             /* Calculate temporary vectorial force */
 295             tx               = fscal*dx00;
 296             ty               = fscal*dy00;
 297             tz               = fscal*dz00;
 298
 299             /* Update vectorial force */
 300             fix0            += tx;
 301             fiy0            += ty;
 302             fiz0            += tz;
 303             f[j_coord_offset+DIM*0+XX] -= tx;
 304             f[j_coord_offset+DIM*0+YY] -= ty;
 305             f[j_coord_offset+DIM*0+ZZ] -= tz;
 306
 307             /**************************
 308              * CALCULATE INTERACTIONS *
 309              **************************/
 310
 311             r11              = rsq11*rinv11;
 312
 313             /* Calculate table index by multiplying r with table scale and truncate to integer */
 314             rt               = r11*vftabscale;
 315             vfitab           = rt;
 316             vfeps            = rt-vfitab;
 317             vfitab           = 1*4*vfitab;
 318
 319             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 320             Y                = vftab[vfitab];
 321             F                = vftab[vfitab+1];
 322             Geps             = vfeps*vftab[vfitab+2];
 323             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 324             Fp               = F+Geps+Heps2;
 325             VV               = Y+vfeps*Fp;
 326             velec            = qq11*VV;
 327             FF               = Fp+Geps+2.0*Heps2;
 328             felec            = -qq11*FF*vftabscale*rinv11;
 329
 330             /* Update potential sums from outer loop */
 331             velecsum        += velec;
 332
 333             fscal            = felec;
 334
 335             /* Calculate temporary vectorial force */
 336             tx               = fscal*dx11;
 337             ty               = fscal*dy11;
 338             tz               = fscal*dz11;
 339
 340             /* Update vectorial force */
 341             fix1            += tx;
 342             fiy1            += ty;
 343             fiz1            += tz;
 344             f[j_coord_offset+DIM*1+XX] -= tx;
 345             f[j_coord_offset+DIM*1+YY] -= ty;
 346             f[j_coord_offset+DIM*1+ZZ] -= tz;
 347
 348             /**************************
 349              * CALCULATE INTERACTIONS *
 350              **************************/
 351
 352             r12              = rsq12*rinv12;
 353
 354             /* Calculate table index by multiplying r with table scale and truncate to integer */
 355             rt               = r12*vftabscale;
 356             vfitab           = rt;
 357             vfeps            = rt-vfitab;
 358             vfitab           = 1*4*vfitab;
 359
 360             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 361             Y                = vftab[vfitab];
 362             F                = vftab[vfitab+1];
 363             Geps             = vfeps*vftab[vfitab+2];
 364             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 365             Fp               = F+Geps+Heps2;
 366             VV               = Y+vfeps*Fp;
 367             velec            = qq12*VV;
 368             FF               = Fp+Geps+2.0*Heps2;
 369             felec            = -qq12*FF*vftabscale*rinv12;
 370
 371             /* Update potential sums from outer loop */
 372             velecsum        += velec;
 373
 374             fscal            = felec;
 375
 376             /* Calculate temporary vectorial force */
 377             tx               = fscal*dx12;
 378             ty               = fscal*dy12;
 379             tz               = fscal*dz12;
 380
 381             /* Update vectorial force */
 382             fix1            += tx;
 383             fiy1            += ty;
 384             fiz1            += tz;
 385             f[j_coord_offset+DIM*2+XX] -= tx;
 386             f[j_coord_offset+DIM*2+YY] -= ty;
 387             f[j_coord_offset+DIM*2+ZZ] -= tz;
 388
 389             /**************************
 390              * CALCULATE INTERACTIONS *
 391              **************************/
 392
 393             r13              = rsq13*rinv13;
 394
 395             /* Calculate table index by multiplying r with table scale and truncate to integer */
 396             rt               = r13*vftabscale;
 397             vfitab           = rt;
 398             vfeps            = rt-vfitab;
 399             vfitab           = 1*4*vfitab;
 400
 401             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 402             Y                = vftab[vfitab];
 403             F                = vftab[vfitab+1];
 404             Geps             = vfeps*vftab[vfitab+2];
 405             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 406             Fp               = F+Geps+Heps2;
 407             VV               = Y+vfeps*Fp;
 408             velec            = qq13*VV;
 409             FF               = Fp+Geps+2.0*Heps2;
 410             felec            = -qq13*FF*vftabscale*rinv13;
 411
 412             /* Update potential sums from outer loop */
 413             velecsum        += velec;
 414
 415             fscal            = felec;
 416
 417             /* Calculate temporary vectorial force */
 418             tx               = fscal*dx13;
 419             ty               = fscal*dy13;
 420             tz               = fscal*dz13;
 421
 422             /* Update vectorial force */
 423             fix1            += tx;
 424             fiy1            += ty;
 425             fiz1            += tz;
 426             f[j_coord_offset+DIM*3+XX] -= tx;
 427             f[j_coord_offset+DIM*3+YY] -= ty;
 428             f[j_coord_offset+DIM*3+ZZ] -= tz;
 429
 430             /**************************
 431              * CALCULATE INTERACTIONS *
 432              **************************/
 433
 434             r21              = rsq21*rinv21;
 435
 436             /* Calculate table index by multiplying r with table scale and truncate to integer */
 437             rt               = r21*vftabscale;
 438             vfitab           = rt;
 439             vfeps            = rt-vfitab;
 440             vfitab           = 1*4*vfitab;
 441
 442             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 443             Y                = vftab[vfitab];
 444             F                = vftab[vfitab+1];
 445             Geps             = vfeps*vftab[vfitab+2];
 446             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 447             Fp               = F+Geps+Heps2;
 448             VV               = Y+vfeps*Fp;
 449             velec            = qq21*VV;
 450             FF               = Fp+Geps+2.0*Heps2;
 451             felec            = -qq21*FF*vftabscale*rinv21;
 452
 453             /* Update potential sums from outer loop */
 454             velecsum        += velec;
 455
 456             fscal            = felec;
 457
 458             /* Calculate temporary vectorial force */
 459             tx               = fscal*dx21;
 460             ty               = fscal*dy21;
 461             tz               = fscal*dz21;
 462
 463             /* Update vectorial force */
 464             fix2            += tx;
 465             fiy2            += ty;
 466             fiz2            += tz;
 467             f[j_coord_offset+DIM*1+XX] -= tx;
 468             f[j_coord_offset+DIM*1+YY] -= ty;
 469             f[j_coord_offset+DIM*1+ZZ] -= tz;
 470
 471             /**************************
 472              * CALCULATE INTERACTIONS *
 473              **************************/
 474
 475             r22              = rsq22*rinv22;
 476
 477             /* Calculate table index by multiplying r with table scale and truncate to integer */
 478             rt               = r22*vftabscale;
 479             vfitab           = rt;
 480             vfeps            = rt-vfitab;
 481             vfitab           = 1*4*vfitab;
 482
 483             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 484             Y                = vftab[vfitab];
 485             F                = vftab[vfitab+1];
 486             Geps             = vfeps*vftab[vfitab+2];
 487             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 488             Fp               = F+Geps+Heps2;
 489             VV               = Y+vfeps*Fp;
 490             velec            = qq22*VV;
 491             FF               = Fp+Geps+2.0*Heps2;
 492             felec            = -qq22*FF*vftabscale*rinv22;
 493
 494             /* Update potential sums from outer loop */
 495             velecsum        += velec;
 496
 497             fscal            = felec;
 498
 499             /* Calculate temporary vectorial force */
 500             tx               = fscal*dx22;
 501             ty               = fscal*dy22;
 502             tz               = fscal*dz22;
 503
 504             /* Update vectorial force */
 505             fix2            += tx;
 506             fiy2            += ty;
 507             fiz2            += tz;
 508             f[j_coord_offset+DIM*2+XX] -= tx;
 509             f[j_coord_offset+DIM*2+YY] -= ty;
 510             f[j_coord_offset+DIM*2+ZZ] -= tz;
 511
 512             /**************************
 513              * CALCULATE INTERACTIONS *
 514              **************************/
 515
 516             r23              = rsq23*rinv23;
 517
 518             /* Calculate table index by multiplying r with table scale and truncate to integer */
 519             rt               = r23*vftabscale;
 520             vfitab           = rt;
 521             vfeps            = rt-vfitab;
 522             vfitab           = 1*4*vfitab;
 523
 524             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 525             Y                = vftab[vfitab];
 526             F                = vftab[vfitab+1];
 527             Geps             = vfeps*vftab[vfitab+2];
 528             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 529             Fp               = F+Geps+Heps2;
 530             VV               = Y+vfeps*Fp;
 531             velec            = qq23*VV;
 532             FF               = Fp+Geps+2.0*Heps2;
 533             felec            = -qq23*FF*vftabscale*rinv23;
 534
 535             /* Update potential sums from outer loop */
 536             velecsum        += velec;
 537
 538             fscal            = felec;
 539
 540             /* Calculate temporary vectorial force */
 541             tx               = fscal*dx23;
 542             ty               = fscal*dy23;
 543             tz               = fscal*dz23;
 544
 545             /* Update vectorial force */
 546             fix2            += tx;
 547             fiy2            += ty;
 548             fiz2            += tz;
 549             f[j_coord_offset+DIM*3+XX] -= tx;
 550             f[j_coord_offset+DIM*3+YY] -= ty;
 551             f[j_coord_offset+DIM*3+ZZ] -= tz;
 552
 553             /**************************
 554              * CALCULATE INTERACTIONS *
 555              **************************/
 556
 557             r31              = rsq31*rinv31;
 558
 559             /* Calculate table index by multiplying r with table scale and truncate to integer */
 560             rt               = r31*vftabscale;
 561             vfitab           = rt;
 562             vfeps            = rt-vfitab;
 563             vfitab           = 1*4*vfitab;
 564
 565             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 566             Y                = vftab[vfitab];
 567             F                = vftab[vfitab+1];
 568             Geps             = vfeps*vftab[vfitab+2];
 569             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 570             Fp               = F+Geps+Heps2;
 571             VV               = Y+vfeps*Fp;
 572             velec            = qq31*VV;
 573             FF               = Fp+Geps+2.0*Heps2;
 574             felec            = -qq31*FF*vftabscale*rinv31;
 575
 576             /* Update potential sums from outer loop */
 577             velecsum        += velec;
 578
 579             fscal            = felec;
 580
 581             /* Calculate temporary vectorial force */
 582             tx               = fscal*dx31;
 583             ty               = fscal*dy31;
 584             tz               = fscal*dz31;
 585
 586             /* Update vectorial force */
 587             fix3            += tx;
 588             fiy3            += ty;
 589             fiz3            += tz;
 590             f[j_coord_offset+DIM*1+XX] -= tx;
 591             f[j_coord_offset+DIM*1+YY] -= ty;
 592             f[j_coord_offset+DIM*1+ZZ] -= tz;
 593
 594             /**************************
 595              * CALCULATE INTERACTIONS *
 596              **************************/
 597
 598             r32              = rsq32*rinv32;
 599
 600             /* Calculate table index by multiplying r with table scale and truncate to integer */
 601             rt               = r32*vftabscale;
 602             vfitab           = rt;
 603             vfeps            = rt-vfitab;
 604             vfitab           = 1*4*vfitab;
 605
 606             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 607             Y                = vftab[vfitab];
 608             F                = vftab[vfitab+1];
 609             Geps             = vfeps*vftab[vfitab+2];
 610             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 611             Fp               = F+Geps+Heps2;
 612             VV               = Y+vfeps*Fp;
 613             velec            = qq32*VV;
 614             FF               = Fp+Geps+2.0*Heps2;
 615             felec            = -qq32*FF*vftabscale*rinv32;
 616
 617             /* Update potential sums from outer loop */
 618             velecsum        += velec;
 619
 620             fscal            = felec;
 621
 622             /* Calculate temporary vectorial force */
 623             tx               = fscal*dx32;
 624             ty               = fscal*dy32;
 625             tz               = fscal*dz32;
 626
 627             /* Update vectorial force */
 628             fix3            += tx;
 629             fiy3            += ty;
 630             fiz3            += tz;
 631             f[j_coord_offset+DIM*2+XX] -= tx;
 632             f[j_coord_offset+DIM*2+YY] -= ty;
 633             f[j_coord_offset+DIM*2+ZZ] -= tz;
 634
 635             /**************************
 636              * CALCULATE INTERACTIONS *
 637              **************************/
 638
 639             r33              = rsq33*rinv33;
 640
 641             /* Calculate table index by multiplying r with table scale and truncate to integer */
 642             rt               = r33*vftabscale;
 643             vfitab           = rt;
 644             vfeps            = rt-vfitab;
 645             vfitab           = 1*4*vfitab;
 646
 647             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 648             Y                = vftab[vfitab];
 649             F                = vftab[vfitab+1];
 650             Geps             = vfeps*vftab[vfitab+2];
 651             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 652             Fp               = F+Geps+Heps2;
 653             VV               = Y+vfeps*Fp;
 654             velec            = qq33*VV;
 655             FF               = Fp+Geps+2.0*Heps2;
 656             felec            = -qq33*FF*vftabscale*rinv33;
 657
 658             /* Update potential sums from outer loop */
 659             velecsum        += velec;
 660
 661             fscal            = felec;
 662
 663             /* Calculate temporary vectorial force */
 664             tx               = fscal*dx33;
 665             ty               = fscal*dy33;
 666             tz               = fscal*dz33;
 667
 668             /* Update vectorial force */
 669             fix3            += tx;
 670             fiy3            += ty;
 671             fiz3            += tz;
 672             f[j_coord_offset+DIM*3+XX] -= tx;
 673             f[j_coord_offset+DIM*3+YY] -= ty;
 674             f[j_coord_offset+DIM*3+ZZ] -= tz;
 675
 676             /* Inner loop uses 401 flops */
 677         }
 678         /* End of innermost loop */
 679
 680         tx = ty = tz = 0;
 681         f[i_coord_offset+DIM*0+XX] += fix0;
 682         f[i_coord_offset+DIM*0+YY] += fiy0;
 683         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 684         tx                         += fix0;
 685         ty                         += fiy0;
 686         tz                         += fiz0;
 687         f[i_coord_offset+DIM*1+XX] += fix1;
 688         f[i_coord_offset+DIM*1+YY] += fiy1;
 689         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 690         tx                         += fix1;
 691         ty                         += fiy1;
 692         tz                         += fiz1;
 693         f[i_coord_offset+DIM*2+XX] += fix2;
 694         f[i_coord_offset+DIM*2+YY] += fiy2;
 695         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 696         tx                         += fix2;
 697         ty                         += fiy2;
 698         tz                         += fiz2;
 699         f[i_coord_offset+DIM*3+XX] += fix3;
 700         f[i_coord_offset+DIM*3+YY] += fiy3;
 701         f[i_coord_offset+DIM*3+ZZ] += fiz3;
 702         tx                         += fix3;
 703         ty                         += fiy3;
 704         tz                         += fiz3;
 705         fshift[i_shift_offset+XX]  += tx;
 706         fshift[i_shift_offset+YY]  += ty;
 707         fshift[i_shift_offset+ZZ]  += tz;
 708
 709         ggid                        = gid[iidx];
 710         /* Update potential energies */
 711         kernel_data->energygrp_elec[ggid] += velecsum;
 712         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 713
 714         /* Increment number of inner iterations */
 715         inneriter                  += j_index_end - j_index_start;
 716
 717         /* Outer loop uses 41 flops */
 718     }
 719
 720     /* Increment number of outer iterations */
 721     outeriter        += nri;
 722
 723     /* Update outer/inner flops */
 724
 725     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*41 + inneriter*401);
 726 }
 727 /*
 728  * Gromacs nonbonded kernel:   nb_kernel_ElecCSTab_VdwLJ_GeomW4W4_F_c
 729  * Electrostatics interaction: CubicSplineTable
 730  * VdW interaction:            LennardJones
 731  * Geometry:                   Water4-Water4
 732  * Calculate force/pot:        Force
 733  */
 734 void
 735 nb_kernel_ElecCSTab_VdwLJ_GeomW4W4_F_c
 736                     (t_nblist                    * gmx_restrict       nlist,
 737                      rvec                        * gmx_restrict          xx,
 738                      rvec                        * gmx_restrict          ff,
 739                      t_forcerec                  * gmx_restrict          fr,
 740                      t_mdatoms                   * gmx_restrict     mdatoms,
 741                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 742                      t_nrnb                      * gmx_restrict        nrnb)
 743 {
 744     int              i_shift_offset,i_coord_offset,j_coord_offset;
 745     int              j_index_start,j_index_end;
 746     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 747     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 748     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 749     real             *shiftvec,*fshift,*x,*f;
 750     int              vdwioffset0;
 751     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 752     int              vdwioffset1;
 753     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 754     int              vdwioffset2;
 755     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 756     int              vdwioffset3;
 757     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 758     int              vdwjidx0;
 759     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 760     int              vdwjidx1;
 761     real             jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
 762     int              vdwjidx2;
 763     real             jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 764     int              vdwjidx3;
 765     real             jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
 766     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 767     real             dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
 768     real             dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
 769     real             dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13,cexp1_13,cexp2_13;
 770     real             dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
 771     real             dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
 772     real             dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23,cexp1_23,cexp2_23;
 773     real             dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31,cexp1_31,cexp2_31;
 774     real             dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32,cexp1_32,cexp2_32;
 775     real             dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33,cexp1_33,cexp2_33;
 776     real             velec,felec,velecsum,facel,crf,krf,krf2;
 777     real             *charge;
 778     int              nvdwtype;
 779     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 780     int              *vdwtype;
 781     real             *vdwparam;
 782     int              vfitab;
 783     real             rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
 784     real             *vftab;
 785
 786     x                = xx[0];
 787     f                = ff[0];
 788
 789     nri              = nlist->nri;
 790     iinr             = nlist->iinr;
 791     jindex           = nlist->jindex;
 792     jjnr             = nlist->jjnr;
 793     shiftidx         = nlist->shift;
 794     gid              = nlist->gid;
 795     shiftvec         = fr->shift_vec[0];
 796     fshift           = fr->fshift[0];
 797     facel            = fr->epsfac;
 798     charge           = mdatoms->chargeA;
 799     nvdwtype         = fr->ntype;
 800     vdwparam         = fr->nbfp;
 801     vdwtype          = mdatoms->typeA;
 802
 803     vftab            = kernel_data->table_elec->data;
 804     vftabscale       = kernel_data->table_elec->scale;
 805
 806     /* Setup water-specific parameters */
 807     inr              = nlist->iinr[0];
 808     iq1              = facel*charge[inr+1];
 809     iq2              = facel*charge[inr+2];
 810     iq3              = facel*charge[inr+3];
 811     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 812
 813     jq1              = charge[inr+1];
 814     jq2              = charge[inr+2];
 815     jq3              = charge[inr+3];
 816     vdwjidx0         = 2*vdwtype[inr+0];
 817     c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 818     c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 819     qq11             = iq1*jq1;
 820     qq12             = iq1*jq2;
 821     qq13             = iq1*jq3;
 822     qq21             = iq2*jq1;
 823     qq22             = iq2*jq2;
 824     qq23             = iq2*jq3;
 825     qq31             = iq3*jq1;
 826     qq32             = iq3*jq2;
 827     qq33             = iq3*jq3;
 828
 829     outeriter        = 0;
 830     inneriter        = 0;
 831
 832     /* Start outer loop over neighborlists */
 833     for(iidx=0; iidx<nri; iidx++)
 834     {
 835         /* Load shift vector for this list */
 836         i_shift_offset   = DIM*shiftidx[iidx];
 837         shX              = shiftvec[i_shift_offset+XX];
 838         shY              = shiftvec[i_shift_offset+YY];
 839         shZ              = shiftvec[i_shift_offset+ZZ];
 840
 841         /* Load limits for loop over neighbors */
 842         j_index_start    = jindex[iidx];
 843         j_index_end      = jindex[iidx+1];
 844
 845         /* Get outer coordinate index */
 846         inr              = iinr[iidx];
 847         i_coord_offset   = DIM*inr;
 848
 849         /* Load i particle coords and add shift vector */
 850         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 851         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 852         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 853         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 854         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 855         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 856         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 857         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 858         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 859         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 860         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 861         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 862
 863         fix0             = 0.0;
 864         fiy0             = 0.0;
 865         fiz0             = 0.0;
 866         fix1             = 0.0;
 867         fiy1             = 0.0;
 868         fiz1             = 0.0;
 869         fix2             = 0.0;
 870         fiy2             = 0.0;
 871         fiz2             = 0.0;
 872         fix3             = 0.0;
 873         fiy3             = 0.0;
 874         fiz3             = 0.0;
 875
 876         /* Start inner kernel loop */
 877         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 878         {
 879             /* Get j neighbor index, and coordinate index */
 880             jnr              = jjnr[jidx];
 881             j_coord_offset   = DIM*jnr;
 882
 883             /* load j atom coordinates */
 884             jx0              = x[j_coord_offset+DIM*0+XX];
 885             jy0              = x[j_coord_offset+DIM*0+YY];
 886             jz0              = x[j_coord_offset+DIM*0+ZZ];
 887             jx1              = x[j_coord_offset+DIM*1+XX];
 888             jy1              = x[j_coord_offset+DIM*1+YY];
 889             jz1              = x[j_coord_offset+DIM*1+ZZ];
 890             jx2              = x[j_coord_offset+DIM*2+XX];
 891             jy2              = x[j_coord_offset+DIM*2+YY];
 892             jz2              = x[j_coord_offset+DIM*2+ZZ];
 893             jx3              = x[j_coord_offset+DIM*3+XX];
 894             jy3              = x[j_coord_offset+DIM*3+YY];
 895             jz3              = x[j_coord_offset+DIM*3+ZZ];
 896
 897             /* Calculate displacement vector */
 898             dx00             = ix0 - jx0;
 899             dy00             = iy0 - jy0;
 900             dz00             = iz0 - jz0;
 901             dx11             = ix1 - jx1;
 902             dy11             = iy1 - jy1;
 903             dz11             = iz1 - jz1;
 904             dx12             = ix1 - jx2;
 905             dy12             = iy1 - jy2;
 906             dz12             = iz1 - jz2;
 907             dx13             = ix1 - jx3;
 908             dy13             = iy1 - jy3;
 909             dz13             = iz1 - jz3;
 910             dx21             = ix2 - jx1;
 911             dy21             = iy2 - jy1;
 912             dz21             = iz2 - jz1;
 913             dx22             = ix2 - jx2;
 914             dy22             = iy2 - jy2;
 915             dz22             = iz2 - jz2;
 916             dx23             = ix2 - jx3;
 917             dy23             = iy2 - jy3;
 918             dz23             = iz2 - jz3;
 919             dx31             = ix3 - jx1;
 920             dy31             = iy3 - jy1;
 921             dz31             = iz3 - jz1;
 922             dx32             = ix3 - jx2;
 923             dy32             = iy3 - jy2;
 924             dz32             = iz3 - jz2;
 925             dx33             = ix3 - jx3;
 926             dy33             = iy3 - jy3;
 927             dz33             = iz3 - jz3;
 928
 929             /* Calculate squared distance and things based on it */
 930             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 931             rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 932             rsq12            = dx12*dx12+dy12*dy12+dz12*dz12;
 933             rsq13            = dx13*dx13+dy13*dy13+dz13*dz13;
 934             rsq21            = dx21*dx21+dy21*dy21+dz21*dz21;
 935             rsq22            = dx22*dx22+dy22*dy22+dz22*dz22;
 936             rsq23            = dx23*dx23+dy23*dy23+dz23*dz23;
 937             rsq31            = dx31*dx31+dy31*dy31+dz31*dz31;
 938             rsq32            = dx32*dx32+dy32*dy32+dz32*dz32;
 939             rsq33            = dx33*dx33+dy33*dy33+dz33*dz33;
 940
 941             rinv11           = gmx_invsqrt(rsq11);
 942             rinv12           = gmx_invsqrt(rsq12);
 943             rinv13           = gmx_invsqrt(rsq13);
 944             rinv21           = gmx_invsqrt(rsq21);
 945             rinv22           = gmx_invsqrt(rsq22);
 946             rinv23           = gmx_invsqrt(rsq23);
 947             rinv31           = gmx_invsqrt(rsq31);
 948             rinv32           = gmx_invsqrt(rsq32);
 949             rinv33           = gmx_invsqrt(rsq33);
 950
 951             rinvsq00         = 1.0/rsq00;
 952
 953             /**************************
 954              * CALCULATE INTERACTIONS *
 955              **************************/
 956
 957             /* LENNARD-JONES DISPERSION/REPULSION */
 958
 959             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 960             fvdw             = (c12_00*rinvsix-c6_00)*rinvsix*rinvsq00;
 961
 962             fscal            = fvdw;
 963
 964             /* Calculate temporary vectorial force */
 965             tx               = fscal*dx00;
 966             ty               = fscal*dy00;
 967             tz               = fscal*dz00;
 968
 969             /* Update vectorial force */
 970             fix0            += tx;
 971             fiy0            += ty;
 972             fiz0            += tz;
 973             f[j_coord_offset+DIM*0+XX] -= tx;
 974             f[j_coord_offset+DIM*0+YY] -= ty;
 975             f[j_coord_offset+DIM*0+ZZ] -= tz;
 976
 977             /**************************
 978              * CALCULATE INTERACTIONS *
 979              **************************/
 980
 981             r11              = rsq11*rinv11;
 982
 983             /* Calculate table index by multiplying r with table scale and truncate to integer */
 984             rt               = r11*vftabscale;
 985             vfitab           = rt;
 986             vfeps            = rt-vfitab;
 987             vfitab           = 1*4*vfitab;
 988
 989             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 990             F                = vftab[vfitab+1];
 991             Geps             = vfeps*vftab[vfitab+2];
 992             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 993             Fp               = F+Geps+Heps2;
 994             FF               = Fp+Geps+2.0*Heps2;
 995             felec            = -qq11*FF*vftabscale*rinv11;
 996
 997             fscal            = felec;
 998
 999             /* Calculate temporary vectorial force */
1000             tx               = fscal*dx11;
1001             ty               = fscal*dy11;
1002             tz               = fscal*dz11;
1003
1004             /* Update vectorial force */
1005             fix1            += tx;
1006             fiy1            += ty;
1007             fiz1            += tz;
1008             f[j_coord_offset+DIM*1+XX] -= tx;
1009             f[j_coord_offset+DIM*1+YY] -= ty;
1010             f[j_coord_offset+DIM*1+ZZ] -= tz;
1011
1012             /**************************
1013              * CALCULATE INTERACTIONS *
1014              **************************/
1015
1016             r12              = rsq12*rinv12;
1017
1018             /* Calculate table index by multiplying r with table scale and truncate to integer */
1019             rt               = r12*vftabscale;
1020             vfitab           = rt;
1021             vfeps            = rt-vfitab;
1022             vfitab           = 1*4*vfitab;
1023
1024             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1025             F                = vftab[vfitab+1];
1026             Geps             = vfeps*vftab[vfitab+2];
1027             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1028             Fp               = F+Geps+Heps2;
1029             FF               = Fp+Geps+2.0*Heps2;
1030             felec            = -qq12*FF*vftabscale*rinv12;
1031
1032             fscal            = felec;
1033
1034             /* Calculate temporary vectorial force */
1035             tx               = fscal*dx12;
1036             ty               = fscal*dy12;
1037             tz               = fscal*dz12;
1038
1039             /* Update vectorial force */
1040             fix1            += tx;
1041             fiy1            += ty;
1042             fiz1            += tz;
1043             f[j_coord_offset+DIM*2+XX] -= tx;
1044             f[j_coord_offset+DIM*2+YY] -= ty;
1045             f[j_coord_offset+DIM*2+ZZ] -= tz;
1046
1047             /**************************
1048              * CALCULATE INTERACTIONS *
1049              **************************/
1050
1051             r13              = rsq13*rinv13;
1052
1053             /* Calculate table index by multiplying r with table scale and truncate to integer */
1054             rt               = r13*vftabscale;
1055             vfitab           = rt;
1056             vfeps            = rt-vfitab;
1057             vfitab           = 1*4*vfitab;
1058
1059             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1060             F                = vftab[vfitab+1];
1061             Geps             = vfeps*vftab[vfitab+2];
1062             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1063             Fp               = F+Geps+Heps2;
1064             FF               = Fp+Geps+2.0*Heps2;
1065             felec            = -qq13*FF*vftabscale*rinv13;
1066
1067             fscal            = felec;
1068
1069             /* Calculate temporary vectorial force */
1070             tx               = fscal*dx13;
1071             ty               = fscal*dy13;
1072             tz               = fscal*dz13;
1073
1074             /* Update vectorial force */
1075             fix1            += tx;
1076             fiy1            += ty;
1077             fiz1            += tz;
1078             f[j_coord_offset+DIM*3+XX] -= tx;
1079             f[j_coord_offset+DIM*3+YY] -= ty;
1080             f[j_coord_offset+DIM*3+ZZ] -= tz;
1081
1082             /**************************
1083              * CALCULATE INTERACTIONS *
1084              **************************/
1085
1086             r21              = rsq21*rinv21;
1087
1088             /* Calculate table index by multiplying r with table scale and truncate to integer */
1089             rt               = r21*vftabscale;
1090             vfitab           = rt;
1091             vfeps            = rt-vfitab;
1092             vfitab           = 1*4*vfitab;
1093
1094             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1095             F                = vftab[vfitab+1];
1096             Geps             = vfeps*vftab[vfitab+2];
1097             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1098             Fp               = F+Geps+Heps2;
1099             FF               = Fp+Geps+2.0*Heps2;
1100             felec            = -qq21*FF*vftabscale*rinv21;
1101
1102             fscal            = felec;
1103
1104             /* Calculate temporary vectorial force */
1105             tx               = fscal*dx21;
1106             ty               = fscal*dy21;
1107             tz               = fscal*dz21;
1108
1109             /* Update vectorial force */
1110             fix2            += tx;
1111             fiy2            += ty;
1112             fiz2            += tz;
1113             f[j_coord_offset+DIM*1+XX] -= tx;
1114             f[j_coord_offset+DIM*1+YY] -= ty;
1115             f[j_coord_offset+DIM*1+ZZ] -= tz;
1116
1117             /**************************
1118              * CALCULATE INTERACTIONS *
1119              **************************/
1120
1121             r22              = rsq22*rinv22;
1122
1123             /* Calculate table index by multiplying r with table scale and truncate to integer */
1124             rt               = r22*vftabscale;
1125             vfitab           = rt;
1126             vfeps            = rt-vfitab;
1127             vfitab           = 1*4*vfitab;
1128
1129             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1130             F                = vftab[vfitab+1];
1131             Geps             = vfeps*vftab[vfitab+2];
1132             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1133             Fp               = F+Geps+Heps2;
1134             FF               = Fp+Geps+2.0*Heps2;
1135             felec            = -qq22*FF*vftabscale*rinv22;
1136
1137             fscal            = felec;
1138
1139             /* Calculate temporary vectorial force */
1140             tx               = fscal*dx22;
1141             ty               = fscal*dy22;
1142             tz               = fscal*dz22;
1143
1144             /* Update vectorial force */
1145             fix2            += tx;
1146             fiy2            += ty;
1147             fiz2            += tz;
1148             f[j_coord_offset+DIM*2+XX] -= tx;
1149             f[j_coord_offset+DIM*2+YY] -= ty;
1150             f[j_coord_offset+DIM*2+ZZ] -= tz;
1151
1152             /**************************
1153              * CALCULATE INTERACTIONS *
1154              **************************/
1155
1156             r23              = rsq23*rinv23;
1157
1158             /* Calculate table index by multiplying r with table scale and truncate to integer */
1159             rt               = r23*vftabscale;
1160             vfitab           = rt;
1161             vfeps            = rt-vfitab;
1162             vfitab           = 1*4*vfitab;
1163
1164             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1165             F                = vftab[vfitab+1];
1166             Geps             = vfeps*vftab[vfitab+2];
1167             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1168             Fp               = F+Geps+Heps2;
1169             FF               = Fp+Geps+2.0*Heps2;
1170             felec            = -qq23*FF*vftabscale*rinv23;
1171
1172             fscal            = felec;
1173
1174             /* Calculate temporary vectorial force */
1175             tx               = fscal*dx23;
1176             ty               = fscal*dy23;
1177             tz               = fscal*dz23;
1178
1179             /* Update vectorial force */
1180             fix2            += tx;
1181             fiy2            += ty;
1182             fiz2            += tz;
1183             f[j_coord_offset+DIM*3+XX] -= tx;
1184             f[j_coord_offset+DIM*3+YY] -= ty;
1185             f[j_coord_offset+DIM*3+ZZ] -= tz;
1186
1187             /**************************
1188              * CALCULATE INTERACTIONS *
1189              **************************/
1190
1191             r31              = rsq31*rinv31;
1192
1193             /* Calculate table index by multiplying r with table scale and truncate to integer */
1194             rt               = r31*vftabscale;
1195             vfitab           = rt;
1196             vfeps            = rt-vfitab;
1197             vfitab           = 1*4*vfitab;
1198
1199             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1200             F                = vftab[vfitab+1];
1201             Geps             = vfeps*vftab[vfitab+2];
1202             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1203             Fp               = F+Geps+Heps2;
1204             FF               = Fp+Geps+2.0*Heps2;
1205             felec            = -qq31*FF*vftabscale*rinv31;
1206
1207             fscal            = felec;
1208
1209             /* Calculate temporary vectorial force */
1210             tx               = fscal*dx31;
1211             ty               = fscal*dy31;
1212             tz               = fscal*dz31;
1213
1214             /* Update vectorial force */
1215             fix3            += tx;
1216             fiy3            += ty;
1217             fiz3            += tz;
1218             f[j_coord_offset+DIM*1+XX] -= tx;
1219             f[j_coord_offset+DIM*1+YY] -= ty;
1220             f[j_coord_offset+DIM*1+ZZ] -= tz;
1221
1222             /**************************
1223              * CALCULATE INTERACTIONS *
1224              **************************/
1225
1226             r32              = rsq32*rinv32;
1227
1228             /* Calculate table index by multiplying r with table scale and truncate to integer */
1229             rt               = r32*vftabscale;
1230             vfitab           = rt;
1231             vfeps            = rt-vfitab;
1232             vfitab           = 1*4*vfitab;
1233
1234             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1235             F                = vftab[vfitab+1];
1236             Geps             = vfeps*vftab[vfitab+2];
1237             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1238             Fp               = F+Geps+Heps2;
1239             FF               = Fp+Geps+2.0*Heps2;
1240             felec            = -qq32*FF*vftabscale*rinv32;
1241
1242             fscal            = felec;
1243
1244             /* Calculate temporary vectorial force */
1245             tx               = fscal*dx32;
1246             ty               = fscal*dy32;
1247             tz               = fscal*dz32;
1248
1249             /* Update vectorial force */
1250             fix3            += tx;
1251             fiy3            += ty;
1252             fiz3            += tz;
1253             f[j_coord_offset+DIM*2+XX] -= tx;
1254             f[j_coord_offset+DIM*2+YY] -= ty;
1255             f[j_coord_offset+DIM*2+ZZ] -= tz;
1256
1257             /**************************
1258              * CALCULATE INTERACTIONS *
1259              **************************/
1260
1261             r33              = rsq33*rinv33;
1262
1263             /* Calculate table index by multiplying r with table scale and truncate to integer */
1264             rt               = r33*vftabscale;
1265             vfitab           = rt;
1266             vfeps            = rt-vfitab;
1267             vfitab           = 1*4*vfitab;
1268
1269             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1270             F                = vftab[vfitab+1];
1271             Geps             = vfeps*vftab[vfitab+2];
1272             Heps2            = vfeps*vfeps*vftab[vfitab+3];
1273             Fp               = F+Geps+Heps2;
1274             FF               = Fp+Geps+2.0*Heps2;
1275             felec            = -qq33*FF*vftabscale*rinv33;
1276
1277             fscal            = felec;
1278
1279             /* Calculate temporary vectorial force */
1280             tx               = fscal*dx33;
1281             ty               = fscal*dy33;
1282             tz               = fscal*dz33;
1283
1284             /* Update vectorial force */
1285             fix3            += tx;
1286             fiy3            += ty;
1287             fiz3            += tz;
1288             f[j_coord_offset+DIM*3+XX] -= tx;
1289             f[j_coord_offset+DIM*3+YY] -= ty;
1290             f[j_coord_offset+DIM*3+ZZ] -= tz;
1291
1292             /* Inner loop uses 360 flops */
1293         }
1294         /* End of innermost loop */
1295
1296         tx = ty = tz = 0;
1297         f[i_coord_offset+DIM*0+XX] += fix0;
1298         f[i_coord_offset+DIM*0+YY] += fiy0;
1299         f[i_coord_offset+DIM*0+ZZ] += fiz0;
1300         tx                         += fix0;
1301         ty                         += fiy0;
1302         tz                         += fiz0;
1303         f[i_coord_offset+DIM*1+XX] += fix1;
1304         f[i_coord_offset+DIM*1+YY] += fiy1;
1305         f[i_coord_offset+DIM*1+ZZ] += fiz1;
1306         tx                         += fix1;
1307         ty                         += fiy1;
1308         tz                         += fiz1;
1309         f[i_coord_offset+DIM*2+XX] += fix2;
1310         f[i_coord_offset+DIM*2+YY] += fiy2;
1311         f[i_coord_offset+DIM*2+ZZ] += fiz2;
1312         tx                         += fix2;
1313         ty                         += fiy2;
1314         tz                         += fiz2;
1315         f[i_coord_offset+DIM*3+XX] += fix3;
1316         f[i_coord_offset+DIM*3+YY] += fiy3;
1317         f[i_coord_offset+DIM*3+ZZ] += fiz3;
1318         tx                         += fix3;
1319         ty                         += fiy3;
1320         tz                         += fiz3;
1321         fshift[i_shift_offset+XX]  += tx;
1322         fshift[i_shift_offset+YY]  += ty;
1323         fshift[i_shift_offset+ZZ]  += tz;
1324
1325         /* Increment number of inner iterations */
1326         inneriter                  += j_index_end - j_index_start;
1327
1328         /* Outer loop uses 39 flops */
1329     }
1330
1331     /* Increment number of outer iterations */
1332     outeriter        += nri;
1333
1334     /* Update outer/inner flops */
1335
1336     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*39 + inneriter*360);
1337 }