src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecCSTab_VdwBham_GeomW4P1_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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  17  * Lesser General Public License for more details.
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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_VdwBham_GeomW4P1_VF_c
  49  * Electrostatics interaction: CubicSplineTable
  50  * VdW interaction:            Buckingham
  51  * Geometry:                   Water4-Particle
  52  * Calculate force/pot:        PotentialAndForce
  53  */
  54 void
  55 nb_kernel_ElecCSTab_VdwBham_GeomW4P1_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     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
  81     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
  82     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
  83     real             dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30,cexp1_30,cexp2_30;
  84     real             velec,felec,velecsum,facel,crf,krf,krf2;
  85     real             *charge;
  86     int              nvdwtype;
  87     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
  88     int              *vdwtype;
  89     real             *vdwparam;
  90     int              vfitab;
  91     real             rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
  92     real             *vftab;
  93
  94     x                = xx[0];
  95     f                = ff[0];
  96
  97     nri              = nlist->nri;
  98     iinr             = nlist->iinr;
  99     jindex           = nlist->jindex;
 100     jjnr             = nlist->jjnr;
 101     shiftidx         = nlist->shift;
 102     gid              = nlist->gid;
 103     shiftvec         = fr->shift_vec[0];
 104     fshift           = fr->fshift[0];
 105     facel            = fr->epsfac;
 106     charge           = mdatoms->chargeA;
 107     nvdwtype         = fr->ntype;
 108     vdwparam         = fr->nbfp;
 109     vdwtype          = mdatoms->typeA;
 110
 111     vftab            = kernel_data->table_elec->data;
 112     vftabscale       = kernel_data->table_elec->scale;
 113
 114     /* Setup water-specific parameters */
 115     inr              = nlist->iinr[0];
 116     iq1              = facel*charge[inr+1];
 117     iq2              = facel*charge[inr+2];
 118     iq3              = facel*charge[inr+3];
 119     vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 120
 121     outeriter        = 0;
 122     inneriter        = 0;
 123
 124     /* Start outer loop over neighborlists */
 125     for(iidx=0; iidx<nri; iidx++)
 126     {
 127         /* Load shift vector for this list */
 128         i_shift_offset   = DIM*shiftidx[iidx];
 129         shX              = shiftvec[i_shift_offset+XX];
 130         shY              = shiftvec[i_shift_offset+YY];
 131         shZ              = shiftvec[i_shift_offset+ZZ];
 132
 133         /* Load limits for loop over neighbors */
 134         j_index_start    = jindex[iidx];
 135         j_index_end      = jindex[iidx+1];
 136
 137         /* Get outer coordinate index */
 138         inr              = iinr[iidx];
 139         i_coord_offset   = DIM*inr;
 140
 141         /* Load i particle coords and add shift vector */
 142         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 143         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 144         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 145         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 146         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 147         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 148         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 149         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 150         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 151         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 152         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 153         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 154
 155         fix0             = 0.0;
 156         fiy0             = 0.0;
 157         fiz0             = 0.0;
 158         fix1             = 0.0;
 159         fiy1             = 0.0;
 160         fiz1             = 0.0;
 161         fix2             = 0.0;
 162         fiy2             = 0.0;
 163         fiz2             = 0.0;
 164         fix3             = 0.0;
 165         fiy3             = 0.0;
 166         fiz3             = 0.0;
 167
 168         /* Reset potential sums */
 169         velecsum         = 0.0;
 170         vvdwsum          = 0.0;
 171
 172         /* Start inner kernel loop */
 173         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 174         {
 175             /* Get j neighbor index, and coordinate index */
 176             jnr              = jjnr[jidx];
 177             j_coord_offset   = DIM*jnr;
 178
 179             /* load j atom coordinates */
 180             jx0              = x[j_coord_offset+DIM*0+XX];
 181             jy0              = x[j_coord_offset+DIM*0+YY];
 182             jz0              = x[j_coord_offset+DIM*0+ZZ];
 183
 184             /* Calculate displacement vector */
 185             dx00             = ix0 - jx0;
 186             dy00             = iy0 - jy0;
 187             dz00             = iz0 - jz0;
 188             dx10             = ix1 - jx0;
 189             dy10             = iy1 - jy0;
 190             dz10             = iz1 - jz0;
 191             dx20             = ix2 - jx0;
 192             dy20             = iy2 - jy0;
 193             dz20             = iz2 - jz0;
 194             dx30             = ix3 - jx0;
 195             dy30             = iy3 - jy0;
 196             dz30             = iz3 - jz0;
 197
 198             /* Calculate squared distance and things based on it */
 199             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 200             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 201             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 202             rsq30            = dx30*dx30+dy30*dy30+dz30*dz30;
 203
 204             rinv00           = gmx_invsqrt(rsq00);
 205             rinv10           = gmx_invsqrt(rsq10);
 206             rinv20           = gmx_invsqrt(rsq20);
 207             rinv30           = gmx_invsqrt(rsq30);
 208
 209             rinvsq00         = rinv00*rinv00;
 210
 211             /* Load parameters for j particles */
 212             jq0              = charge[jnr+0];
 213             vdwjidx0         = 3*vdwtype[jnr+0];
 214
 215             /**************************
 216              * CALCULATE INTERACTIONS *
 217              **************************/
 218
 219             r00              = rsq00*rinv00;
 220
 221             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 222             cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 223             cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 224
 225             /* BUCKINGHAM DISPERSION/REPULSION */
 226             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 227             vvdw6            = c6_00*rinvsix;
 228             br               = cexp2_00*r00;
 229             vvdwexp          = cexp1_00*exp(-br);
 230             vvdw             = vvdwexp - vvdw6*(1.0/6.0);
 231             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 232
 233             /* Update potential sums from outer loop */
 234             vvdwsum         += vvdw;
 235
 236             fscal            = fvdw;
 237
 238             /* Calculate temporary vectorial force */
 239             tx               = fscal*dx00;
 240             ty               = fscal*dy00;
 241             tz               = fscal*dz00;
 242
 243             /* Update vectorial force */
 244             fix0            += tx;
 245             fiy0            += ty;
 246             fiz0            += tz;
 247             f[j_coord_offset+DIM*0+XX] -= tx;
 248             f[j_coord_offset+DIM*0+YY] -= ty;
 249             f[j_coord_offset+DIM*0+ZZ] -= tz;
 250
 251             /**************************
 252              * CALCULATE INTERACTIONS *
 253              **************************/
 254
 255             r10              = rsq10*rinv10;
 256
 257             qq10             = iq1*jq0;
 258
 259             /* Calculate table index by multiplying r with table scale and truncate to integer */
 260             rt               = r10*vftabscale;
 261             vfitab           = rt;
 262             vfeps            = rt-vfitab;
 263             vfitab           = 1*4*vfitab;
 264
 265             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 266             Y                = vftab[vfitab];
 267             F                = vftab[vfitab+1];
 268             Geps             = vfeps*vftab[vfitab+2];
 269             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 270             Fp               = F+Geps+Heps2;
 271             VV               = Y+vfeps*Fp;
 272             velec            = qq10*VV;
 273             FF               = Fp+Geps+2.0*Heps2;
 274             felec            = -qq10*FF*vftabscale*rinv10;
 275
 276             /* Update potential sums from outer loop */
 277             velecsum        += velec;
 278
 279             fscal            = felec;
 280
 281             /* Calculate temporary vectorial force */
 282             tx               = fscal*dx10;
 283             ty               = fscal*dy10;
 284             tz               = fscal*dz10;
 285
 286             /* Update vectorial force */
 287             fix1            += tx;
 288             fiy1            += ty;
 289             fiz1            += tz;
 290             f[j_coord_offset+DIM*0+XX] -= tx;
 291             f[j_coord_offset+DIM*0+YY] -= ty;
 292             f[j_coord_offset+DIM*0+ZZ] -= tz;
 293
 294             /**************************
 295              * CALCULATE INTERACTIONS *
 296              **************************/
 297
 298             r20              = rsq20*rinv20;
 299
 300             qq20             = iq2*jq0;
 301
 302             /* Calculate table index by multiplying r with table scale and truncate to integer */
 303             rt               = r20*vftabscale;
 304             vfitab           = rt;
 305             vfeps            = rt-vfitab;
 306             vfitab           = 1*4*vfitab;
 307
 308             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 309             Y                = vftab[vfitab];
 310             F                = vftab[vfitab+1];
 311             Geps             = vfeps*vftab[vfitab+2];
 312             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 313             Fp               = F+Geps+Heps2;
 314             VV               = Y+vfeps*Fp;
 315             velec            = qq20*VV;
 316             FF               = Fp+Geps+2.0*Heps2;
 317             felec            = -qq20*FF*vftabscale*rinv20;
 318
 319             /* Update potential sums from outer loop */
 320             velecsum        += velec;
 321
 322             fscal            = felec;
 323
 324             /* Calculate temporary vectorial force */
 325             tx               = fscal*dx20;
 326             ty               = fscal*dy20;
 327             tz               = fscal*dz20;
 328
 329             /* Update vectorial force */
 330             fix2            += tx;
 331             fiy2            += ty;
 332             fiz2            += tz;
 333             f[j_coord_offset+DIM*0+XX] -= tx;
 334             f[j_coord_offset+DIM*0+YY] -= ty;
 335             f[j_coord_offset+DIM*0+ZZ] -= tz;
 336
 337             /**************************
 338              * CALCULATE INTERACTIONS *
 339              **************************/
 340
 341             r30              = rsq30*rinv30;
 342
 343             qq30             = iq3*jq0;
 344
 345             /* Calculate table index by multiplying r with table scale and truncate to integer */
 346             rt               = r30*vftabscale;
 347             vfitab           = rt;
 348             vfeps            = rt-vfitab;
 349             vfitab           = 1*4*vfitab;
 350
 351             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 352             Y                = vftab[vfitab];
 353             F                = vftab[vfitab+1];
 354             Geps             = vfeps*vftab[vfitab+2];
 355             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 356             Fp               = F+Geps+Heps2;
 357             VV               = Y+vfeps*Fp;
 358             velec            = qq30*VV;
 359             FF               = Fp+Geps+2.0*Heps2;
 360             felec            = -qq30*FF*vftabscale*rinv30;
 361
 362             /* Update potential sums from outer loop */
 363             velecsum        += velec;
 364
 365             fscal            = felec;
 366
 367             /* Calculate temporary vectorial force */
 368             tx               = fscal*dx30;
 369             ty               = fscal*dy30;
 370             tz               = fscal*dz30;
 371
 372             /* Update vectorial force */
 373             fix3            += tx;
 374             fiy3            += ty;
 375             fiz3            += tz;
 376             f[j_coord_offset+DIM*0+XX] -= tx;
 377             f[j_coord_offset+DIM*0+YY] -= ty;
 378             f[j_coord_offset+DIM*0+ZZ] -= tz;
 379
 380             /* Inner loop uses 187 flops */
 381         }
 382         /* End of innermost loop */
 383
 384         tx = ty = tz = 0;
 385         f[i_coord_offset+DIM*0+XX] += fix0;
 386         f[i_coord_offset+DIM*0+YY] += fiy0;
 387         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 388         tx                         += fix0;
 389         ty                         += fiy0;
 390         tz                         += fiz0;
 391         f[i_coord_offset+DIM*1+XX] += fix1;
 392         f[i_coord_offset+DIM*1+YY] += fiy1;
 393         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 394         tx                         += fix1;
 395         ty                         += fiy1;
 396         tz                         += fiz1;
 397         f[i_coord_offset+DIM*2+XX] += fix2;
 398         f[i_coord_offset+DIM*2+YY] += fiy2;
 399         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 400         tx                         += fix2;
 401         ty                         += fiy2;
 402         tz                         += fiz2;
 403         f[i_coord_offset+DIM*3+XX] += fix3;
 404         f[i_coord_offset+DIM*3+YY] += fiy3;
 405         f[i_coord_offset+DIM*3+ZZ] += fiz3;
 406         tx                         += fix3;
 407         ty                         += fiy3;
 408         tz                         += fiz3;
 409         fshift[i_shift_offset+XX]  += tx;
 410         fshift[i_shift_offset+YY]  += ty;
 411         fshift[i_shift_offset+ZZ]  += tz;
 412
 413         ggid                        = gid[iidx];
 414         /* Update potential energies */
 415         kernel_data->energygrp_elec[ggid] += velecsum;
 416         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 417
 418         /* Increment number of inner iterations */
 419         inneriter                  += j_index_end - j_index_start;
 420
 421         /* Outer loop uses 41 flops */
 422     }
 423
 424     /* Increment number of outer iterations */
 425     outeriter        += nri;
 426
 427     /* Update outer/inner flops */
 428
 429     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*41 + inneriter*187);
 430 }
 431 /*
 432  * Gromacs nonbonded kernel:   nb_kernel_ElecCSTab_VdwBham_GeomW4P1_F_c
 433  * Electrostatics interaction: CubicSplineTable
 434  * VdW interaction:            Buckingham
 435  * Geometry:                   Water4-Particle
 436  * Calculate force/pot:        Force
 437  */
 438 void
 439 nb_kernel_ElecCSTab_VdwBham_GeomW4P1_F_c
 440                     (t_nblist                    * gmx_restrict       nlist,
 441                      rvec                        * gmx_restrict          xx,
 442                      rvec                        * gmx_restrict          ff,
 443                      t_forcerec                  * gmx_restrict          fr,
 444                      t_mdatoms                   * gmx_restrict     mdatoms,
 445                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 446                      t_nrnb                      * gmx_restrict        nrnb)
 447 {
 448     int              i_shift_offset,i_coord_offset,j_coord_offset;
 449     int              j_index_start,j_index_end;
 450     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 451     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 452     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 453     real             *shiftvec,*fshift,*x,*f;
 454     int              vdwioffset0;
 455     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 456     int              vdwioffset1;
 457     real             ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 458     int              vdwioffset2;
 459     real             ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 460     int              vdwioffset3;
 461     real             ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 462     int              vdwjidx0;
 463     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 464     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 465     real             dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
 466     real             dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
 467     real             dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30,cexp1_30,cexp2_30;
 468     real             velec,felec,velecsum,facel,crf,krf,krf2;
 469     real             *charge;
 470     int              nvdwtype;
 471     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 472     int              *vdwtype;
 473     real             *vdwparam;
 474     int              vfitab;
 475     real             rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
 476     real             *vftab;
 477
 478     x                = xx[0];
 479     f                = ff[0];
 480
 481     nri              = nlist->nri;
 482     iinr             = nlist->iinr;
 483     jindex           = nlist->jindex;
 484     jjnr             = nlist->jjnr;
 485     shiftidx         = nlist->shift;
 486     gid              = nlist->gid;
 487     shiftvec         = fr->shift_vec[0];
 488     fshift           = fr->fshift[0];
 489     facel            = fr->epsfac;
 490     charge           = mdatoms->chargeA;
 491     nvdwtype         = fr->ntype;
 492     vdwparam         = fr->nbfp;
 493     vdwtype          = mdatoms->typeA;
 494
 495     vftab            = kernel_data->table_elec->data;
 496     vftabscale       = kernel_data->table_elec->scale;
 497
 498     /* Setup water-specific parameters */
 499     inr              = nlist->iinr[0];
 500     iq1              = facel*charge[inr+1];
 501     iq2              = facel*charge[inr+2];
 502     iq3              = facel*charge[inr+3];
 503     vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 504
 505     outeriter        = 0;
 506     inneriter        = 0;
 507
 508     /* Start outer loop over neighborlists */
 509     for(iidx=0; iidx<nri; iidx++)
 510     {
 511         /* Load shift vector for this list */
 512         i_shift_offset   = DIM*shiftidx[iidx];
 513         shX              = shiftvec[i_shift_offset+XX];
 514         shY              = shiftvec[i_shift_offset+YY];
 515         shZ              = shiftvec[i_shift_offset+ZZ];
 516
 517         /* Load limits for loop over neighbors */
 518         j_index_start    = jindex[iidx];
 519         j_index_end      = jindex[iidx+1];
 520
 521         /* Get outer coordinate index */
 522         inr              = iinr[iidx];
 523         i_coord_offset   = DIM*inr;
 524
 525         /* Load i particle coords and add shift vector */
 526         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 527         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 528         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 529         ix1              = shX + x[i_coord_offset+DIM*1+XX];
 530         iy1              = shY + x[i_coord_offset+DIM*1+YY];
 531         iz1              = shZ + x[i_coord_offset+DIM*1+ZZ];
 532         ix2              = shX + x[i_coord_offset+DIM*2+XX];
 533         iy2              = shY + x[i_coord_offset+DIM*2+YY];
 534         iz2              = shZ + x[i_coord_offset+DIM*2+ZZ];
 535         ix3              = shX + x[i_coord_offset+DIM*3+XX];
 536         iy3              = shY + x[i_coord_offset+DIM*3+YY];
 537         iz3              = shZ + x[i_coord_offset+DIM*3+ZZ];
 538
 539         fix0             = 0.0;
 540         fiy0             = 0.0;
 541         fiz0             = 0.0;
 542         fix1             = 0.0;
 543         fiy1             = 0.0;
 544         fiz1             = 0.0;
 545         fix2             = 0.0;
 546         fiy2             = 0.0;
 547         fiz2             = 0.0;
 548         fix3             = 0.0;
 549         fiy3             = 0.0;
 550         fiz3             = 0.0;
 551
 552         /* Start inner kernel loop */
 553         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 554         {
 555             /* Get j neighbor index, and coordinate index */
 556             jnr              = jjnr[jidx];
 557             j_coord_offset   = DIM*jnr;
 558
 559             /* load j atom coordinates */
 560             jx0              = x[j_coord_offset+DIM*0+XX];
 561             jy0              = x[j_coord_offset+DIM*0+YY];
 562             jz0              = x[j_coord_offset+DIM*0+ZZ];
 563
 564             /* Calculate displacement vector */
 565             dx00             = ix0 - jx0;
 566             dy00             = iy0 - jy0;
 567             dz00             = iz0 - jz0;
 568             dx10             = ix1 - jx0;
 569             dy10             = iy1 - jy0;
 570             dz10             = iz1 - jz0;
 571             dx20             = ix2 - jx0;
 572             dy20             = iy2 - jy0;
 573             dz20             = iz2 - jz0;
 574             dx30             = ix3 - jx0;
 575             dy30             = iy3 - jy0;
 576             dz30             = iz3 - jz0;
 577
 578             /* Calculate squared distance and things based on it */
 579             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 580             rsq10            = dx10*dx10+dy10*dy10+dz10*dz10;
 581             rsq20            = dx20*dx20+dy20*dy20+dz20*dz20;
 582             rsq30            = dx30*dx30+dy30*dy30+dz30*dz30;
 583
 584             rinv00           = gmx_invsqrt(rsq00);
 585             rinv10           = gmx_invsqrt(rsq10);
 586             rinv20           = gmx_invsqrt(rsq20);
 587             rinv30           = gmx_invsqrt(rsq30);
 588
 589             rinvsq00         = rinv00*rinv00;
 590
 591             /* Load parameters for j particles */
 592             jq0              = charge[jnr+0];
 593             vdwjidx0         = 3*vdwtype[jnr+0];
 594
 595             /**************************
 596              * CALCULATE INTERACTIONS *
 597              **************************/
 598
 599             r00              = rsq00*rinv00;
 600
 601             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 602             cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 603             cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 604
 605             /* BUCKINGHAM DISPERSION/REPULSION */
 606             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 607             vvdw6            = c6_00*rinvsix;
 608             br               = cexp2_00*r00;
 609             vvdwexp          = cexp1_00*exp(-br);
 610             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 611
 612             fscal            = fvdw;
 613
 614             /* Calculate temporary vectorial force */
 615             tx               = fscal*dx00;
 616             ty               = fscal*dy00;
 617             tz               = fscal*dz00;
 618
 619             /* Update vectorial force */
 620             fix0            += tx;
 621             fiy0            += ty;
 622             fiz0            += tz;
 623             f[j_coord_offset+DIM*0+XX] -= tx;
 624             f[j_coord_offset+DIM*0+YY] -= ty;
 625             f[j_coord_offset+DIM*0+ZZ] -= tz;
 626
 627             /**************************
 628              * CALCULATE INTERACTIONS *
 629              **************************/
 630
 631             r10              = rsq10*rinv10;
 632
 633             qq10             = iq1*jq0;
 634
 635             /* Calculate table index by multiplying r with table scale and truncate to integer */
 636             rt               = r10*vftabscale;
 637             vfitab           = rt;
 638             vfeps            = rt-vfitab;
 639             vfitab           = 1*4*vfitab;
 640
 641             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 642             F                = vftab[vfitab+1];
 643             Geps             = vfeps*vftab[vfitab+2];
 644             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 645             Fp               = F+Geps+Heps2;
 646             FF               = Fp+Geps+2.0*Heps2;
 647             felec            = -qq10*FF*vftabscale*rinv10;
 648
 649             fscal            = felec;
 650
 651             /* Calculate temporary vectorial force */
 652             tx               = fscal*dx10;
 653             ty               = fscal*dy10;
 654             tz               = fscal*dz10;
 655
 656             /* Update vectorial force */
 657             fix1            += tx;
 658             fiy1            += ty;
 659             fiz1            += tz;
 660             f[j_coord_offset+DIM*0+XX] -= tx;
 661             f[j_coord_offset+DIM*0+YY] -= ty;
 662             f[j_coord_offset+DIM*0+ZZ] -= tz;
 663
 664             /**************************
 665              * CALCULATE INTERACTIONS *
 666              **************************/
 667
 668             r20              = rsq20*rinv20;
 669
 670             qq20             = iq2*jq0;
 671
 672             /* Calculate table index by multiplying r with table scale and truncate to integer */
 673             rt               = r20*vftabscale;
 674             vfitab           = rt;
 675             vfeps            = rt-vfitab;
 676             vfitab           = 1*4*vfitab;
 677
 678             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 679             F                = vftab[vfitab+1];
 680             Geps             = vfeps*vftab[vfitab+2];
 681             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 682             Fp               = F+Geps+Heps2;
 683             FF               = Fp+Geps+2.0*Heps2;
 684             felec            = -qq20*FF*vftabscale*rinv20;
 685
 686             fscal            = felec;
 687
 688             /* Calculate temporary vectorial force */
 689             tx               = fscal*dx20;
 690             ty               = fscal*dy20;
 691             tz               = fscal*dz20;
 692
 693             /* Update vectorial force */
 694             fix2            += tx;
 695             fiy2            += ty;
 696             fiz2            += tz;
 697             f[j_coord_offset+DIM*0+XX] -= tx;
 698             f[j_coord_offset+DIM*0+YY] -= ty;
 699             f[j_coord_offset+DIM*0+ZZ] -= tz;
 700
 701             /**************************
 702              * CALCULATE INTERACTIONS *
 703              **************************/
 704
 705             r30              = rsq30*rinv30;
 706
 707             qq30             = iq3*jq0;
 708
 709             /* Calculate table index by multiplying r with table scale and truncate to integer */
 710             rt               = r30*vftabscale;
 711             vfitab           = rt;
 712             vfeps            = rt-vfitab;
 713             vfitab           = 1*4*vfitab;
 714
 715             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 716             F                = vftab[vfitab+1];
 717             Geps             = vfeps*vftab[vfitab+2];
 718             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 719             Fp               = F+Geps+Heps2;
 720             FF               = Fp+Geps+2.0*Heps2;
 721             felec            = -qq30*FF*vftabscale*rinv30;
 722
 723             fscal            = felec;
 724
 725             /* Calculate temporary vectorial force */
 726             tx               = fscal*dx30;
 727             ty               = fscal*dy30;
 728             tz               = fscal*dz30;
 729
 730             /* Update vectorial force */
 731             fix3            += tx;
 732             fiy3            += ty;
 733             fiz3            += tz;
 734             f[j_coord_offset+DIM*0+XX] -= tx;
 735             f[j_coord_offset+DIM*0+YY] -= ty;
 736             f[j_coord_offset+DIM*0+ZZ] -= tz;
 737
 738             /* Inner loop uses 172 flops */
 739         }
 740         /* End of innermost loop */
 741
 742         tx = ty = tz = 0;
 743         f[i_coord_offset+DIM*0+XX] += fix0;
 744         f[i_coord_offset+DIM*0+YY] += fiy0;
 745         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 746         tx                         += fix0;
 747         ty                         += fiy0;
 748         tz                         += fiz0;
 749         f[i_coord_offset+DIM*1+XX] += fix1;
 750         f[i_coord_offset+DIM*1+YY] += fiy1;
 751         f[i_coord_offset+DIM*1+ZZ] += fiz1;
 752         tx                         += fix1;
 753         ty                         += fiy1;
 754         tz                         += fiz1;
 755         f[i_coord_offset+DIM*2+XX] += fix2;
 756         f[i_coord_offset+DIM*2+YY] += fiy2;
 757         f[i_coord_offset+DIM*2+ZZ] += fiz2;
 758         tx                         += fix2;
 759         ty                         += fiy2;
 760         tz                         += fiz2;
 761         f[i_coord_offset+DIM*3+XX] += fix3;
 762         f[i_coord_offset+DIM*3+YY] += fiy3;
 763         f[i_coord_offset+DIM*3+ZZ] += fiz3;
 764         tx                         += fix3;
 765         ty                         += fiy3;
 766         tz                         += fiz3;
 767         fshift[i_shift_offset+XX]  += tx;
 768         fshift[i_shift_offset+YY]  += ty;
 769         fshift[i_shift_offset+ZZ]  += tz;
 770
 771         /* Increment number of inner iterations */
 772         inneriter                  += j_index_end - j_index_start;
 773
 774         /* Outer loop uses 39 flops */
 775     }
 776
 777     /* Increment number of outer iterations */
 778     outeriter        += nri;
 779
 780     /* Update outer/inner flops */
 781
 782     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*39 + inneriter*172);
 783 }