| File: | gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecGB_VdwCSTab_GeomP1P1_c.c |
| Location: | line 358, column 5 |
| Description: | Value stored to 'gid' is never read |
| 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, |
| 15 | * but WITHOUT ANY WARRANTY; without even the implied warranty of |
| 16 | * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU |
| 17 | * Lesser General Public License for more details. |
| 18 | * |
| 19 | * You should have received a copy of the GNU Lesser General Public |
| 20 | * License along with GROMACS; if not, see |
| 21 | * http://www.gnu.org/licenses, or write to the Free Software Foundation, |
| 22 | * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. |
| 23 | * |
| 24 | * If you want to redistribute modifications to GROMACS, please |
| 25 | * consider that scientific software is very special. Version |
| 26 | * control is crucial - bugs must be traceable. We will be happy to |
| 27 | * consider code for inclusion in the official distribution, but |
| 28 | * derived work must not be called official GROMACS. Details are found |
| 29 | * in the README & COPYING files - if they are missing, get the |
| 30 | * official version at http://www.gromacs.org. |
| 31 | * |
| 32 | * To help us fund GROMACS development, we humbly ask that you cite |
| 33 | * the research papers on the package. Check out http://www.gromacs.org. |
| 34 | */ |
| 35 | /* |
| 36 | * Note: this file was generated by the GROMACS c kernel generator. |
| 37 | */ |
| 38 | #ifdef HAVE_CONFIG_H1 |
| 39 | #include <config.h> |
| 40 | #endif |
| 41 | |
| 42 | #include <math.h> |
| 43 | |
| 44 | #include "../nb_kernel.h" |
| 45 | #include "types/simple.h" |
| 46 | #include "gromacs/math/vec.h" |
| 47 | #include "nrnb.h" |
| 48 | |
| 49 | /* |
| 50 | * Gromacs nonbonded kernel: nb_kernel_ElecGB_VdwCSTab_GeomP1P1_VF_c |
| 51 | * Electrostatics interaction: GeneralizedBorn |
| 52 | * VdW interaction: CubicSplineTable |
| 53 | * Geometry: Particle-Particle |
| 54 | * Calculate force/pot: PotentialAndForce |
| 55 | */ |
| 56 | void |
| 57 | nb_kernel_ElecGB_VdwCSTab_GeomP1P1_VF_c |
| 58 | (t_nblist * gmx_restrict__restrict nlist, |
| 59 | rvec * gmx_restrict__restrict xx, |
| 60 | rvec * gmx_restrict__restrict ff, |
| 61 | t_forcerec * gmx_restrict__restrict fr, |
| 62 | t_mdatoms * gmx_restrict__restrict mdatoms, |
| 63 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict__restrict kernel_data, |
| 64 | t_nrnb * gmx_restrict__restrict nrnb) |
| 65 | { |
| 66 | int i_shift_offset,i_coord_offset,j_coord_offset; |
| 67 | int j_index_start,j_index_end; |
| 68 | int nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter; |
| 69 | real shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2; |
| 70 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
| 71 | real *shiftvec,*fshift,*x,*f; |
| 72 | int vdwioffset0; |
| 73 | real ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
| 74 | int vdwjidx0; |
| 75 | real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
| 76 | real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00; |
| 77 | real velec,felec,velecsum,facel,crf,krf,krf2; |
| 78 | real *charge; |
| 79 | int gbitab; |
| 80 | real vgb,fgb,vgbsum,dvdasum,gbscale,gbtabscale,isaprod,gbqqfactor,gbinvepsdiff,dvdaj,gbeps,dvdatmp; |
| 81 | real *invsqrta,*dvda,*gbtab; |
| 82 | int nvdwtype; |
| 83 | real rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6; |
| 84 | int *vdwtype; |
| 85 | real *vdwparam; |
| 86 | int vfitab; |
| 87 | real rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF; |
| 88 | real *vftab; |
| 89 | |
| 90 | x = xx[0]; |
| 91 | f = ff[0]; |
| 92 | |
| 93 | nri = nlist->nri; |
| 94 | iinr = nlist->iinr; |
| 95 | jindex = nlist->jindex; |
| 96 | jjnr = nlist->jjnr; |
| 97 | shiftidx = nlist->shift; |
| 98 | gid = nlist->gid; |
| 99 | shiftvec = fr->shift_vec[0]; |
| 100 | fshift = fr->fshift[0]; |
| 101 | facel = fr->epsfac; |
| 102 | charge = mdatoms->chargeA; |
| 103 | nvdwtype = fr->ntype; |
| 104 | vdwparam = fr->nbfp; |
| 105 | vdwtype = mdatoms->typeA; |
| 106 | |
| 107 | vftab = kernel_data->table_vdw->data; |
| 108 | vftabscale = kernel_data->table_vdw->scale; |
| 109 | |
| 110 | invsqrta = fr->invsqrta; |
| 111 | dvda = fr->dvda; |
| 112 | gbtabscale = fr->gbtab.scale; |
| 113 | gbtab = fr->gbtab.data; |
| 114 | gbinvepsdiff = (1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent); |
| 115 | |
| 116 | outeriter = 0; |
| 117 | inneriter = 0; |
| 118 | |
| 119 | /* Start outer loop over neighborlists */ |
| 120 | for(iidx=0; iidx<nri; iidx++) |
| 121 | { |
| 122 | /* Load shift vector for this list */ |
| 123 | i_shift_offset = DIM3*shiftidx[iidx]; |
| 124 | shX = shiftvec[i_shift_offset+XX0]; |
| 125 | shY = shiftvec[i_shift_offset+YY1]; |
| 126 | shZ = shiftvec[i_shift_offset+ZZ2]; |
| 127 | |
| 128 | /* Load limits for loop over neighbors */ |
| 129 | j_index_start = jindex[iidx]; |
| 130 | j_index_end = jindex[iidx+1]; |
| 131 | |
| 132 | /* Get outer coordinate index */ |
| 133 | inr = iinr[iidx]; |
| 134 | i_coord_offset = DIM3*inr; |
| 135 | |
| 136 | /* Load i particle coords and add shift vector */ |
| 137 | ix0 = shX + x[i_coord_offset+DIM3*0+XX0]; |
| 138 | iy0 = shY + x[i_coord_offset+DIM3*0+YY1]; |
| 139 | iz0 = shZ + x[i_coord_offset+DIM3*0+ZZ2]; |
| 140 | |
| 141 | fix0 = 0.0; |
| 142 | fiy0 = 0.0; |
| 143 | fiz0 = 0.0; |
| 144 | |
| 145 | /* Load parameters for i particles */ |
| 146 | iq0 = facel*charge[inr+0]; |
| 147 | isai0 = invsqrta[inr+0]; |
| 148 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
| 149 | |
| 150 | /* Reset potential sums */ |
| 151 | velecsum = 0.0; |
| 152 | vgbsum = 0.0; |
| 153 | vvdwsum = 0.0; |
| 154 | dvdasum = 0.0; |
| 155 | |
| 156 | /* Start inner kernel loop */ |
| 157 | for(jidx=j_index_start; jidx<j_index_end; jidx++) |
| 158 | { |
| 159 | /* Get j neighbor index, and coordinate index */ |
| 160 | jnr = jjnr[jidx]; |
| 161 | j_coord_offset = DIM3*jnr; |
| 162 | |
| 163 | /* load j atom coordinates */ |
| 164 | jx0 = x[j_coord_offset+DIM3*0+XX0]; |
| 165 | jy0 = x[j_coord_offset+DIM3*0+YY1]; |
| 166 | jz0 = x[j_coord_offset+DIM3*0+ZZ2]; |
| 167 | |
| 168 | /* Calculate displacement vector */ |
| 169 | dx00 = ix0 - jx0; |
| 170 | dy00 = iy0 - jy0; |
| 171 | dz00 = iz0 - jz0; |
| 172 | |
| 173 | /* Calculate squared distance and things based on it */ |
| 174 | rsq00 = dx00*dx00+dy00*dy00+dz00*dz00; |
| 175 | |
| 176 | rinv00 = gmx_invsqrt(rsq00)gmx_software_invsqrt(rsq00); |
| 177 | |
| 178 | /* Load parameters for j particles */ |
| 179 | jq0 = charge[jnr+0]; |
| 180 | isaj0 = invsqrta[jnr+0]; |
| 181 | vdwjidx0 = 2*vdwtype[jnr+0]; |
| 182 | |
| 183 | /************************** |
| 184 | * CALCULATE INTERACTIONS * |
| 185 | **************************/ |
| 186 | |
| 187 | r00 = rsq00*rinv00; |
| 188 | |
| 189 | qq00 = iq0*jq0; |
| 190 | c6_00 = vdwparam[vdwioffset0+vdwjidx0]; |
| 191 | c12_00 = vdwparam[vdwioffset0+vdwjidx0+1]; |
| 192 | |
| 193 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
| 194 | rt = r00*vftabscale; |
| 195 | vfitab = rt; |
| 196 | vfeps = rt-vfitab; |
| 197 | vfitab = 2*4*vfitab; |
| 198 | |
| 199 | /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */ |
| 200 | isaprod = isai0*isaj0; |
| 201 | gbqqfactor = isaprod*(-qq00)*gbinvepsdiff; |
| 202 | gbscale = isaprod*gbtabscale; |
| 203 | dvdaj = dvda[jnr+0]; |
| 204 | |
| 205 | /* Calculate generalized born table index - this is a separate table from the normal one, |
| 206 | * but we use the same procedure by multiplying r with scale and truncating to integer. |
| 207 | */ |
| 208 | rt = r00*gbscale; |
| 209 | gbitab = rt; |
| 210 | gbeps = rt-gbitab; |
| 211 | gbitab = 4*gbitab; |
| 212 | |
| 213 | Y = gbtab[gbitab]; |
| 214 | F = gbtab[gbitab+1]; |
| 215 | Geps = gbeps*gbtab[gbitab+2]; |
| 216 | Heps2 = gbeps*gbeps*gbtab[gbitab+3]; |
| 217 | Fp = F+Geps+Heps2; |
| 218 | VV = Y+gbeps*Fp; |
| 219 | vgb = gbqqfactor*VV; |
| 220 | |
| 221 | FF = Fp+Geps+2.0*Heps2; |
| 222 | fgb = gbqqfactor*FF*gbscale; |
| 223 | dvdatmp = -0.5*(vgb+fgb*r00); |
| 224 | dvdasum = dvdasum + dvdatmp; |
| 225 | dvda[jnr] = dvdaj+dvdatmp*isaj0*isaj0; |
| 226 | velec = qq00*rinv00; |
| 227 | felec = (velec*rinv00-fgb)*rinv00; |
| 228 | |
| 229 | /* CUBIC SPLINE TABLE DISPERSION */ |
| 230 | vfitab += 0; |
| 231 | Y = vftab[vfitab]; |
| 232 | F = vftab[vfitab+1]; |
| 233 | Geps = vfeps*vftab[vfitab+2]; |
| 234 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
| 235 | Fp = F+Geps+Heps2; |
| 236 | VV = Y+vfeps*Fp; |
| 237 | vvdw6 = c6_00*VV; |
| 238 | FF = Fp+Geps+2.0*Heps2; |
| 239 | fvdw6 = c6_00*FF; |
| 240 | |
| 241 | /* CUBIC SPLINE TABLE REPULSION */ |
| 242 | Y = vftab[vfitab+4]; |
| 243 | F = vftab[vfitab+5]; |
| 244 | Geps = vfeps*vftab[vfitab+6]; |
| 245 | Heps2 = vfeps*vfeps*vftab[vfitab+7]; |
| 246 | Fp = F+Geps+Heps2; |
| 247 | VV = Y+vfeps*Fp; |
| 248 | vvdw12 = c12_00*VV; |
| 249 | FF = Fp+Geps+2.0*Heps2; |
| 250 | fvdw12 = c12_00*FF; |
| 251 | vvdw = vvdw12+vvdw6; |
| 252 | fvdw = -(fvdw6+fvdw12)*vftabscale*rinv00; |
| 253 | |
| 254 | /* Update potential sums from outer loop */ |
| 255 | velecsum += velec; |
| 256 | vgbsum += vgb; |
| 257 | vvdwsum += vvdw; |
| 258 | |
| 259 | fscal = felec+fvdw; |
| 260 | |
| 261 | /* Calculate temporary vectorial force */ |
| 262 | tx = fscal*dx00; |
| 263 | ty = fscal*dy00; |
| 264 | tz = fscal*dz00; |
| 265 | |
| 266 | /* Update vectorial force */ |
| 267 | fix0 += tx; |
| 268 | fiy0 += ty; |
| 269 | fiz0 += tz; |
| 270 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
| 271 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
| 272 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
| 273 | |
| 274 | /* Inner loop uses 91 flops */ |
| 275 | } |
| 276 | /* End of innermost loop */ |
| 277 | |
| 278 | tx = ty = tz = 0; |
| 279 | f[i_coord_offset+DIM3*0+XX0] += fix0; |
| 280 | f[i_coord_offset+DIM3*0+YY1] += fiy0; |
| 281 | f[i_coord_offset+DIM3*0+ZZ2] += fiz0; |
| 282 | tx += fix0; |
| 283 | ty += fiy0; |
| 284 | tz += fiz0; |
| 285 | fshift[i_shift_offset+XX0] += tx; |
| 286 | fshift[i_shift_offset+YY1] += ty; |
| 287 | fshift[i_shift_offset+ZZ2] += tz; |
| 288 | |
| 289 | ggid = gid[iidx]; |
| 290 | /* Update potential energies */ |
| 291 | kernel_data->energygrp_elec[ggid] += velecsum; |
| 292 | kernel_data->energygrp_polarization[ggid] += vgbsum; |
| 293 | kernel_data->energygrp_vdw[ggid] += vvdwsum; |
| 294 | dvda[inr] = dvda[inr] + dvdasum*isai0*isai0; |
| 295 | |
| 296 | /* Increment number of inner iterations */ |
| 297 | inneriter += j_index_end - j_index_start; |
| 298 | |
| 299 | /* Outer loop uses 16 flops */ |
| 300 | } |
| 301 | |
| 302 | /* Increment number of outer iterations */ |
| 303 | outeriter += nri; |
| 304 | |
| 305 | /* Update outer/inner flops */ |
| 306 | |
| 307 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*16 + inneriter*91)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_VF] += outeriter*16 + inneriter *91; |
| 308 | } |
| 309 | /* |
| 310 | * Gromacs nonbonded kernel: nb_kernel_ElecGB_VdwCSTab_GeomP1P1_F_c |
| 311 | * Electrostatics interaction: GeneralizedBorn |
| 312 | * VdW interaction: CubicSplineTable |
| 313 | * Geometry: Particle-Particle |
| 314 | * Calculate force/pot: Force |
| 315 | */ |
| 316 | void |
| 317 | nb_kernel_ElecGB_VdwCSTab_GeomP1P1_F_c |
| 318 | (t_nblist * gmx_restrict__restrict nlist, |
| 319 | rvec * gmx_restrict__restrict xx, |
| 320 | rvec * gmx_restrict__restrict ff, |
| 321 | t_forcerec * gmx_restrict__restrict fr, |
| 322 | t_mdatoms * gmx_restrict__restrict mdatoms, |
| 323 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict__restrict kernel_data, |
| 324 | t_nrnb * gmx_restrict__restrict nrnb) |
| 325 | { |
| 326 | int i_shift_offset,i_coord_offset,j_coord_offset; |
| 327 | int j_index_start,j_index_end; |
| 328 | int nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter; |
| 329 | real shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2; |
| 330 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
| 331 | real *shiftvec,*fshift,*x,*f; |
| 332 | int vdwioffset0; |
| 333 | real ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
| 334 | int vdwjidx0; |
| 335 | real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
| 336 | real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00; |
| 337 | real velec,felec,velecsum,facel,crf,krf,krf2; |
| 338 | real *charge; |
| 339 | int gbitab; |
| 340 | real vgb,fgb,vgbsum,dvdasum,gbscale,gbtabscale,isaprod,gbqqfactor,gbinvepsdiff,dvdaj,gbeps,dvdatmp; |
| 341 | real *invsqrta,*dvda,*gbtab; |
| 342 | int nvdwtype; |
| 343 | real rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6; |
| 344 | int *vdwtype; |
| 345 | real *vdwparam; |
| 346 | int vfitab; |
| 347 | real rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF; |
| 348 | real *vftab; |
| 349 | |
| 350 | x = xx[0]; |
| 351 | f = ff[0]; |
| 352 | |
| 353 | nri = nlist->nri; |
| 354 | iinr = nlist->iinr; |
| 355 | jindex = nlist->jindex; |
| 356 | jjnr = nlist->jjnr; |
| 357 | shiftidx = nlist->shift; |
| 358 | gid = nlist->gid; |
Value stored to 'gid' is never read | |
| 359 | shiftvec = fr->shift_vec[0]; |
| 360 | fshift = fr->fshift[0]; |
| 361 | facel = fr->epsfac; |
| 362 | charge = mdatoms->chargeA; |
| 363 | nvdwtype = fr->ntype; |
| 364 | vdwparam = fr->nbfp; |
| 365 | vdwtype = mdatoms->typeA; |
| 366 | |
| 367 | vftab = kernel_data->table_vdw->data; |
| 368 | vftabscale = kernel_data->table_vdw->scale; |
| 369 | |
| 370 | invsqrta = fr->invsqrta; |
| 371 | dvda = fr->dvda; |
| 372 | gbtabscale = fr->gbtab.scale; |
| 373 | gbtab = fr->gbtab.data; |
| 374 | gbinvepsdiff = (1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent); |
| 375 | |
| 376 | outeriter = 0; |
| 377 | inneriter = 0; |
| 378 | |
| 379 | /* Start outer loop over neighborlists */ |
| 380 | for(iidx=0; iidx<nri; iidx++) |
| 381 | { |
| 382 | /* Load shift vector for this list */ |
| 383 | i_shift_offset = DIM3*shiftidx[iidx]; |
| 384 | shX = shiftvec[i_shift_offset+XX0]; |
| 385 | shY = shiftvec[i_shift_offset+YY1]; |
| 386 | shZ = shiftvec[i_shift_offset+ZZ2]; |
| 387 | |
| 388 | /* Load limits for loop over neighbors */ |
| 389 | j_index_start = jindex[iidx]; |
| 390 | j_index_end = jindex[iidx+1]; |
| 391 | |
| 392 | /* Get outer coordinate index */ |
| 393 | inr = iinr[iidx]; |
| 394 | i_coord_offset = DIM3*inr; |
| 395 | |
| 396 | /* Load i particle coords and add shift vector */ |
| 397 | ix0 = shX + x[i_coord_offset+DIM3*0+XX0]; |
| 398 | iy0 = shY + x[i_coord_offset+DIM3*0+YY1]; |
| 399 | iz0 = shZ + x[i_coord_offset+DIM3*0+ZZ2]; |
| 400 | |
| 401 | fix0 = 0.0; |
| 402 | fiy0 = 0.0; |
| 403 | fiz0 = 0.0; |
| 404 | |
| 405 | /* Load parameters for i particles */ |
| 406 | iq0 = facel*charge[inr+0]; |
| 407 | isai0 = invsqrta[inr+0]; |
| 408 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
| 409 | |
| 410 | dvdasum = 0.0; |
| 411 | |
| 412 | /* Start inner kernel loop */ |
| 413 | for(jidx=j_index_start; jidx<j_index_end; jidx++) |
| 414 | { |
| 415 | /* Get j neighbor index, and coordinate index */ |
| 416 | jnr = jjnr[jidx]; |
| 417 | j_coord_offset = DIM3*jnr; |
| 418 | |
| 419 | /* load j atom coordinates */ |
| 420 | jx0 = x[j_coord_offset+DIM3*0+XX0]; |
| 421 | jy0 = x[j_coord_offset+DIM3*0+YY1]; |
| 422 | jz0 = x[j_coord_offset+DIM3*0+ZZ2]; |
| 423 | |
| 424 | /* Calculate displacement vector */ |
| 425 | dx00 = ix0 - jx0; |
| 426 | dy00 = iy0 - jy0; |
| 427 | dz00 = iz0 - jz0; |
| 428 | |
| 429 | /* Calculate squared distance and things based on it */ |
| 430 | rsq00 = dx00*dx00+dy00*dy00+dz00*dz00; |
| 431 | |
| 432 | rinv00 = gmx_invsqrt(rsq00)gmx_software_invsqrt(rsq00); |
| 433 | |
| 434 | /* Load parameters for j particles */ |
| 435 | jq0 = charge[jnr+0]; |
| 436 | isaj0 = invsqrta[jnr+0]; |
| 437 | vdwjidx0 = 2*vdwtype[jnr+0]; |
| 438 | |
| 439 | /************************** |
| 440 | * CALCULATE INTERACTIONS * |
| 441 | **************************/ |
| 442 | |
| 443 | r00 = rsq00*rinv00; |
| 444 | |
| 445 | qq00 = iq0*jq0; |
| 446 | c6_00 = vdwparam[vdwioffset0+vdwjidx0]; |
| 447 | c12_00 = vdwparam[vdwioffset0+vdwjidx0+1]; |
| 448 | |
| 449 | /* Calculate table index by multiplying r with table scale and truncate to integer */ |
| 450 | rt = r00*vftabscale; |
| 451 | vfitab = rt; |
| 452 | vfeps = rt-vfitab; |
| 453 | vfitab = 2*4*vfitab; |
| 454 | |
| 455 | /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */ |
| 456 | isaprod = isai0*isaj0; |
| 457 | gbqqfactor = isaprod*(-qq00)*gbinvepsdiff; |
| 458 | gbscale = isaprod*gbtabscale; |
| 459 | dvdaj = dvda[jnr+0]; |
| 460 | |
| 461 | /* Calculate generalized born table index - this is a separate table from the normal one, |
| 462 | * but we use the same procedure by multiplying r with scale and truncating to integer. |
| 463 | */ |
| 464 | rt = r00*gbscale; |
| 465 | gbitab = rt; |
| 466 | gbeps = rt-gbitab; |
| 467 | gbitab = 4*gbitab; |
| 468 | |
| 469 | Y = gbtab[gbitab]; |
| 470 | F = gbtab[gbitab+1]; |
| 471 | Geps = gbeps*gbtab[gbitab+2]; |
| 472 | Heps2 = gbeps*gbeps*gbtab[gbitab+3]; |
| 473 | Fp = F+Geps+Heps2; |
| 474 | VV = Y+gbeps*Fp; |
| 475 | vgb = gbqqfactor*VV; |
| 476 | |
| 477 | FF = Fp+Geps+2.0*Heps2; |
| 478 | fgb = gbqqfactor*FF*gbscale; |
| 479 | dvdatmp = -0.5*(vgb+fgb*r00); |
| 480 | dvdasum = dvdasum + dvdatmp; |
| 481 | dvda[jnr] = dvdaj+dvdatmp*isaj0*isaj0; |
| 482 | velec = qq00*rinv00; |
| 483 | felec = (velec*rinv00-fgb)*rinv00; |
| 484 | |
| 485 | /* CUBIC SPLINE TABLE DISPERSION */ |
| 486 | vfitab += 0; |
| 487 | F = vftab[vfitab+1]; |
| 488 | Geps = vfeps*vftab[vfitab+2]; |
| 489 | Heps2 = vfeps*vfeps*vftab[vfitab+3]; |
| 490 | Fp = F+Geps+Heps2; |
| 491 | FF = Fp+Geps+2.0*Heps2; |
| 492 | fvdw6 = c6_00*FF; |
| 493 | |
| 494 | /* CUBIC SPLINE TABLE REPULSION */ |
| 495 | F = vftab[vfitab+5]; |
| 496 | Geps = vfeps*vftab[vfitab+6]; |
| 497 | Heps2 = vfeps*vfeps*vftab[vfitab+7]; |
| 498 | Fp = F+Geps+Heps2; |
| 499 | FF = Fp+Geps+2.0*Heps2; |
| 500 | fvdw12 = c12_00*FF; |
| 501 | fvdw = -(fvdw6+fvdw12)*vftabscale*rinv00; |
| 502 | |
| 503 | fscal = felec+fvdw; |
| 504 | |
| 505 | /* Calculate temporary vectorial force */ |
| 506 | tx = fscal*dx00; |
| 507 | ty = fscal*dy00; |
| 508 | tz = fscal*dz00; |
| 509 | |
| 510 | /* Update vectorial force */ |
| 511 | fix0 += tx; |
| 512 | fiy0 += ty; |
| 513 | fiz0 += tz; |
| 514 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
| 515 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
| 516 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
| 517 | |
| 518 | /* Inner loop uses 81 flops */ |
| 519 | } |
| 520 | /* End of innermost loop */ |
| 521 | |
| 522 | tx = ty = tz = 0; |
| 523 | f[i_coord_offset+DIM3*0+XX0] += fix0; |
| 524 | f[i_coord_offset+DIM3*0+YY1] += fiy0; |
| 525 | f[i_coord_offset+DIM3*0+ZZ2] += fiz0; |
| 526 | tx += fix0; |
| 527 | ty += fiy0; |
| 528 | tz += fiz0; |
| 529 | fshift[i_shift_offset+XX0] += tx; |
| 530 | fshift[i_shift_offset+YY1] += ty; |
| 531 | fshift[i_shift_offset+ZZ2] += tz; |
| 532 | |
| 533 | dvda[inr] = dvda[inr] + dvdasum*isai0*isai0; |
| 534 | |
| 535 | /* Increment number of inner iterations */ |
| 536 | inneriter += j_index_end - j_index_start; |
| 537 | |
| 538 | /* Outer loop uses 13 flops */ |
| 539 | } |
| 540 | |
| 541 | /* Increment number of outer iterations */ |
| 542 | outeriter += nri; |
| 543 | |
| 544 | /* Update outer/inner flops */ |
| 545 | |
| 546 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*13 + inneriter*81)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_F] += outeriter*13 + inneriter *81; |
| 547 | } |