| File: | gromacs/gmxlib/nonbonded/nb_generic_adress.c |
| Location: | line 183, column 9 |
| Description: | Value stored to 'rcutoff' is never read |
| 1 | /* |
| 2 | * This file is part of the GROMACS molecular simulation package. |
| 3 | * |
| 4 | * Copyright (c) 2009 Christoph Junghans, Brad Lambeth. |
| 5 | * Copyright (c) 2011 Christoph Junghans, Sebastian Fritsch. |
| 6 | * Copyright (c) 2011,2012,2013,2014, by the GROMACS development team, led by |
| 7 | * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl, |
| 8 | * and including many others, as listed in the AUTHORS file in the |
| 9 | * top-level source directory and at http://www.gromacs.org. |
| 10 | * |
| 11 | * GROMACS is free software; you can redistribute it and/or |
| 12 | * modify it under the terms of the GNU Lesser General Public License |
| 13 | * as published by the Free Software Foundation; either version 2.1 |
| 14 | * of the License, or (at your option) any later version. |
| 15 | * |
| 16 | * GROMACS is distributed in the hope that it will be useful, |
| 17 | * but WITHOUT ANY WARRANTY; without even the implied warranty of |
| 18 | * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU |
| 19 | * Lesser General Public License for more details. |
| 20 | * |
| 21 | * You should have received a copy of the GNU Lesser General Public |
| 22 | * License along with GROMACS; if not, see |
| 23 | * http://www.gnu.org/licenses, or write to the Free Software Foundation, |
| 24 | * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. |
| 25 | * |
| 26 | * If you want to redistribute modifications to GROMACS, please |
| 27 | * consider that scientific software is very special. Version |
| 28 | * control is crucial - bugs must be traceable. We will be happy to |
| 29 | * consider code for inclusion in the official distribution, but |
| 30 | * derived work must not be called official GROMACS. Details are found |
| 31 | * in the README & COPYING files - if they are missing, get the |
| 32 | * official version at http://www.gromacs.org. |
| 33 | * |
| 34 | * To help us fund GROMACS development, we humbly ask that you cite |
| 35 | * the research papers on the package. Check out http://www.gromacs.org. |
| 36 | */ |
| 37 | #ifdef HAVE_CONFIG_H1 |
| 38 | #include <config.h> |
| 39 | #endif |
| 40 | |
| 41 | #include <math.h> |
| 42 | |
| 43 | #include "types/simple.h" |
| 44 | #include "gromacs/math/vec.h" |
| 45 | #include "typedefs.h" |
| 46 | #include "nb_generic_adress.h" |
| 47 | #include "nrnb.h" |
| 48 | |
| 49 | #include "gromacs/utility/fatalerror.h" |
| 50 | |
| 51 | #include "nonbonded.h" |
| 52 | #include "nb_kernel.h" |
| 53 | |
| 54 | #define ALMOST_ZERO1e-30 1e-30 |
| 55 | #define ALMOST_ONE1-(1e-30) 1-(1e-30) |
| 56 | void |
| 57 | gmx_nb_generic_adress_kernel(t_nblist * nlist, |
| 58 | rvec * xx, |
| 59 | rvec * ff, |
| 60 | t_forcerec * fr, |
| 61 | t_mdatoms * mdatoms, |
| 62 | nb_kernel_data_t * kernel_data, |
| 63 | t_nrnb * nrnb) |
| 64 | { |
| 65 | int nri, ntype, table_nelements, ielec, ivdw; |
| 66 | real facel, gbtabscale; |
| 67 | int n, ii, is3, ii3, k, nj0, nj1, jnr, j3, ggid, nnn, n0; |
| 68 | real shX, shY, shZ; |
| 69 | real fscal, felec, fvdw, velec, vvdw, tx, ty, tz; |
| 70 | real rinvsq; |
| 71 | real iq; |
| 72 | real qq, vctot; |
| 73 | int nti, nvdwparam; |
| 74 | int tj; |
| 75 | real rt, r, eps, eps2, Y, F, Geps, Heps2, VV, FF, Fp, fijD, fijR; |
| 76 | real rinvsix; |
| 77 | real vvdwtot; |
| 78 | real vvdw_rep, vvdw_disp; |
| 79 | real ix, iy, iz, fix, fiy, fiz; |
| 80 | real jx, jy, jz; |
| 81 | real dx, dy, dz, rsq, rinv; |
| 82 | real c6, c12, cexp1, cexp2, br; |
| 83 | real * charge; |
| 84 | real * shiftvec; |
| 85 | real * vdwparam; |
| 86 | int * shift; |
| 87 | int * type; |
| 88 | real * fshift; |
| 89 | real * velecgrp; |
| 90 | real * vvdwgrp; |
| 91 | real tabscale; |
| 92 | real * VFtab; |
| 93 | real * x; |
| 94 | real * f; |
| 95 | int ewitab; |
| 96 | real ewtabscale, eweps, sh_ewald, ewrt, ewtabhalfspace; |
| 97 | real * ewtab; |
| 98 | real rcoulomb2, rvdw, rvdw2, sh_dispersion, sh_repulsion; |
| 99 | real rcutoff, rcutoff2; |
| 100 | real rswitch_elec, rswitch_vdw, d, d2, sw, dsw, rinvcorr; |
| 101 | real elec_swV3, elec_swV4, elec_swV5, elec_swF2, elec_swF3, elec_swF4; |
| 102 | real vdw_swV3, vdw_swV4, vdw_swV5, vdw_swF2, vdw_swF3, vdw_swF4; |
| 103 | gmx_bool bExactElecCutoff, bExactVdwCutoff, bExactCutoff; |
| 104 | |
| 105 | real * wf; |
| 106 | real weight_cg1; |
| 107 | real weight_cg2; |
| 108 | real weight_product; |
| 109 | real hybscal; /* the multiplicator to the force for hybrid interactions*/ |
| 110 | real force_cap; |
| 111 | gmx_bool bCG; |
| 112 | int egp_nr; |
| 113 | |
| 114 | wf = mdatoms->wf; |
| 115 | |
| 116 | force_cap = fr->adress_ex_forcecap; |
| 117 | |
| 118 | x = xx[0]; |
| 119 | f = ff[0]; |
| 120 | ielec = nlist->ielec; |
| 121 | ivdw = nlist->ivdw; |
| 122 | |
| 123 | fshift = fr->fshift[0]; |
| 124 | velecgrp = kernel_data->energygrp_elec; |
| 125 | vvdwgrp = kernel_data->energygrp_vdw; |
| 126 | tabscale = kernel_data->table_elec_vdw->scale; |
| 127 | VFtab = kernel_data->table_elec_vdw->data; |
| 128 | |
| 129 | sh_ewald = fr->ic->sh_ewald; |
| 130 | ewtab = fr->ic->tabq_coul_FDV0; |
| 131 | ewtabscale = fr->ic->tabq_scale; |
| 132 | ewtabhalfspace = 0.5/ewtabscale; |
| 133 | |
| 134 | rcoulomb2 = fr->rcoulomb*fr->rcoulomb; |
| 135 | rvdw = fr->rvdw; |
| 136 | rvdw2 = rvdw*rvdw; |
| 137 | sh_dispersion = fr->ic->dispersion_shift.cpot; |
| 138 | sh_repulsion = fr->ic->repulsion_shift.cpot; |
| 139 | |
| 140 | if (fr->coulomb_modifier == eintmodPOTSWITCH) |
| 141 | { |
| 142 | d = fr->rcoulomb-fr->rcoulomb_switch; |
| 143 | elec_swV3 = -10.0/(d*d*d); |
| 144 | elec_swV4 = 15.0/(d*d*d*d); |
| 145 | elec_swV5 = -6.0/(d*d*d*d*d); |
| 146 | elec_swF2 = -30.0/(d*d*d); |
| 147 | elec_swF3 = 60.0/(d*d*d*d); |
| 148 | elec_swF4 = -30.0/(d*d*d*d*d); |
| 149 | } |
| 150 | else |
| 151 | { |
| 152 | /* Avoid warnings from stupid compilers (looking at you, Clang!) */ |
| 153 | elec_swV3 = elec_swV4 = elec_swV5 = elec_swF2 = elec_swF3 = elec_swF4 = 0.0; |
| 154 | } |
| 155 | if (fr->vdw_modifier == eintmodPOTSWITCH) |
| 156 | { |
| 157 | d = fr->rvdw-fr->rvdw_switch; |
| 158 | vdw_swV3 = -10.0/(d*d*d); |
| 159 | vdw_swV4 = 15.0/(d*d*d*d); |
| 160 | vdw_swV5 = -6.0/(d*d*d*d*d); |
| 161 | vdw_swF2 = -30.0/(d*d*d); |
| 162 | vdw_swF3 = 60.0/(d*d*d*d); |
| 163 | vdw_swF4 = -30.0/(d*d*d*d*d); |
| 164 | } |
| 165 | else |
| 166 | { |
| 167 | /* Avoid warnings from stupid compilers (looking at you, Clang!) */ |
| 168 | vdw_swV3 = vdw_swV4 = vdw_swV5 = vdw_swF2 = vdw_swF3 = vdw_swF4 = 0.0; |
| 169 | } |
| 170 | |
| 171 | bExactElecCutoff = (fr->coulomb_modifier != eintmodNONE) || fr->eeltype == eelRF_ZERO; |
| 172 | bExactVdwCutoff = (fr->vdw_modifier != eintmodNONE); |
| 173 | bExactCutoff = bExactElecCutoff || bExactVdwCutoff; |
| 174 | |
| 175 | if (bExactCutoff) |
| 176 | { |
| 177 | rcutoff = ( fr->rcoulomb > fr->rvdw ) ? fr->rcoulomb : fr->rvdw; |
| 178 | rcutoff2 = rcutoff*rcutoff; |
| 179 | } |
| 180 | else |
| 181 | { |
| 182 | /* Fix warnings for stupid compilers */ |
| 183 | rcutoff = rcutoff2 = 1e30; |
Value stored to 'rcutoff' is never read | |
| 184 | } |
| 185 | |
| 186 | /* avoid compiler warnings for cases that cannot happen */ |
| 187 | nnn = 0; |
| 188 | eps = 0.0; |
| 189 | eps2 = 0.0; |
| 190 | |
| 191 | /* 3 VdW parameters for buckingham, otherwise 2 */ |
| 192 | nvdwparam = (ivdw == GMX_NBKERNEL_VDW_BUCKINGHAM) ? 3 : 2; |
| 193 | table_nelements = 12; |
| 194 | |
| 195 | charge = mdatoms->chargeA; |
| 196 | type = mdatoms->typeA; |
| 197 | facel = fr->epsfac; |
| 198 | shiftvec = fr->shift_vec[0]; |
| 199 | vdwparam = fr->nbfp; |
| 200 | ntype = fr->ntype; |
| 201 | |
| 202 | for (n = 0; (n < nlist->nri); n++) |
| 203 | { |
| 204 | is3 = 3*nlist->shift[n]; |
| 205 | shX = shiftvec[is3]; |
| 206 | shY = shiftvec[is3+1]; |
| 207 | shZ = shiftvec[is3+2]; |
| 208 | nj0 = nlist->jindex[n]; |
| 209 | nj1 = nlist->jindex[n+1]; |
| 210 | ii = nlist->iinr[n]; |
| 211 | ii3 = 3*ii; |
| 212 | ix = shX + x[ii3+0]; |
| 213 | iy = shY + x[ii3+1]; |
| 214 | iz = shZ + x[ii3+2]; |
| 215 | iq = facel*charge[ii]; |
| 216 | nti = nvdwparam*ntype*type[ii]; |
| 217 | vctot = 0; |
| 218 | vvdwtot = 0; |
| 219 | fix = 0; |
| 220 | fiy = 0; |
| 221 | fiz = 0; |
| 222 | |
| 223 | /* We need to find out if this i atom is part of an |
| 224 | all-atom or CG energy group */ |
| 225 | egp_nr = mdatoms->cENER[ii]; |
| 226 | bCG = !fr->adress_group_explicit[egp_nr]; |
| 227 | |
| 228 | weight_cg1 = wf[ii]; |
| 229 | |
| 230 | if ((!bCG) && weight_cg1 < ALMOST_ZERO1e-30) |
| 231 | { |
| 232 | continue; |
| 233 | } |
| 234 | |
| 235 | for (k = nj0; (k < nj1); k++) |
| 236 | { |
| 237 | jnr = nlist->jjnr[k]; |
| 238 | weight_cg2 = wf[jnr]; |
| 239 | weight_product = weight_cg1*weight_cg2; |
| 240 | |
| 241 | if (weight_product < ALMOST_ZERO1e-30) |
| 242 | { |
| 243 | /* if it's a explicit loop, skip this atom */ |
| 244 | if (!bCG) |
| 245 | { |
| 246 | continue; |
| 247 | } |
| 248 | else /* if it's a coarse grained loop, include this atom */ |
| 249 | { |
| 250 | hybscal = 1.0; |
| 251 | } |
| 252 | } |
| 253 | else if (weight_product >= ALMOST_ONE1-(1e-30)) |
| 254 | { |
| 255 | |
| 256 | /* if it's a explicit loop, include this atom */ |
| 257 | if (!bCG) |
| 258 | { |
| 259 | hybscal = 1.0; |
| 260 | } |
| 261 | else /* if it's a coarse grained loop, skip this atom */ |
| 262 | { |
| 263 | continue; |
| 264 | } |
| 265 | } |
| 266 | /* both have double identity, get hybrid scaling factor */ |
| 267 | else |
| 268 | { |
| 269 | hybscal = weight_product; |
| 270 | |
| 271 | if (bCG) |
| 272 | { |
| 273 | hybscal = 1.0 - hybscal; |
| 274 | } |
| 275 | } |
| 276 | |
| 277 | j3 = 3*jnr; |
| 278 | jx = x[j3+0]; |
| 279 | jy = x[j3+1]; |
| 280 | jz = x[j3+2]; |
| 281 | dx = ix - jx; |
| 282 | dy = iy - jy; |
| 283 | dz = iz - jz; |
| 284 | rsq = dx*dx+dy*dy+dz*dz; |
| 285 | rinv = gmx_invsqrt(rsq)gmx_software_invsqrt(rsq); |
| 286 | rinvsq = rinv*rinv; |
| 287 | felec = 0; |
| 288 | fvdw = 0; |
| 289 | velec = 0; |
| 290 | vvdw = 0; |
| 291 | |
| 292 | if (bExactCutoff && rsq > rcutoff2) |
| 293 | { |
| 294 | continue; |
| 295 | } |
| 296 | |
| 297 | if (ielec == GMX_NBKERNEL_ELEC_CUBICSPLINETABLE || ivdw == GMX_NBKERNEL_VDW_CUBICSPLINETABLE) |
| 298 | { |
| 299 | r = rsq*rinv; |
| 300 | rt = r*tabscale; |
| 301 | n0 = rt; |
| 302 | eps = rt-n0; |
| 303 | eps2 = eps*eps; |
| 304 | nnn = table_nelements*n0; |
| 305 | } |
| 306 | |
| 307 | /* Coulomb interaction. ielec==0 means no interaction */ |
| 308 | if (ielec != GMX_NBKERNEL_ELEC_NONE) |
| 309 | { |
| 310 | qq = iq*charge[jnr]; |
| 311 | |
| 312 | switch (ielec) |
| 313 | { |
| 314 | case GMX_NBKERNEL_ELEC_NONE: |
| 315 | break; |
| 316 | |
| 317 | case GMX_NBKERNEL_ELEC_COULOMB: |
| 318 | /* Vanilla cutoff coulomb */ |
| 319 | velec = qq*rinv; |
| 320 | felec = velec*rinvsq; |
| 321 | break; |
| 322 | |
| 323 | case GMX_NBKERNEL_ELEC_REACTIONFIELD: |
| 324 | /* Reaction-field */ |
| 325 | velec = qq*(rinv+fr->k_rf*rsq-fr->c_rf); |
| 326 | felec = qq*(rinv*rinvsq-2.0*fr->k_rf); |
| 327 | break; |
| 328 | |
| 329 | case GMX_NBKERNEL_ELEC_CUBICSPLINETABLE: |
| 330 | /* Tabulated coulomb */ |
| 331 | Y = VFtab[nnn]; |
| 332 | F = VFtab[nnn+1]; |
| 333 | Geps = eps*VFtab[nnn+2]; |
| 334 | Heps2 = eps2*VFtab[nnn+3]; |
| 335 | Fp = F+Geps+Heps2; |
| 336 | VV = Y+eps*Fp; |
| 337 | FF = Fp+Geps+2.0*Heps2; |
| 338 | velec = qq*VV; |
| 339 | felec = -qq*FF*tabscale*rinv; |
| 340 | break; |
| 341 | |
| 342 | case GMX_NBKERNEL_ELEC_GENERALIZEDBORN: |
| 343 | /* GB */ |
| 344 | gmx_fatal(FARGS0, "/home/alexxy/Develop/gromacs/src/gromacs/gmxlib/nonbonded/nb_generic_adress.c" , 344, "Death & horror! GB generic interaction not implemented.\n"); |
| 345 | break; |
| 346 | |
| 347 | case GMX_NBKERNEL_ELEC_EWALD: |
| 348 | ewrt = rsq*rinv*ewtabscale; |
| 349 | ewitab = ewrt; |
| 350 | eweps = ewrt-ewitab; |
| 351 | ewitab = 4*ewitab; |
| 352 | felec = ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
| 353 | rinvcorr = (fr->coulomb_modifier == eintmodPOTSHIFT) ? rinv-fr->ic->sh_ewald : rinv; |
| 354 | velec = qq*(rinvcorr-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec))); |
| 355 | felec = qq*rinv*(rinvsq-felec); |
| 356 | break; |
| 357 | |
| 358 | default: |
| 359 | gmx_fatal(FARGS0, "/home/alexxy/Develop/gromacs/src/gromacs/gmxlib/nonbonded/nb_generic_adress.c" , 359, "Death & horror! No generic coulomb interaction for ielec=%d.\n", ielec); |
| 360 | break; |
| 361 | } |
| 362 | if (fr->coulomb_modifier == eintmodPOTSWITCH) |
| 363 | { |
| 364 | d = rsq*rinv-fr->rcoulomb_switch; |
| 365 | d = (d > 0.0) ? d : 0.0; |
| 366 | d2 = d*d; |
| 367 | sw = 1.0+d2*d*(elec_swV3+d*(elec_swV4+d*elec_swV5)); |
| 368 | dsw = d2*(elec_swF2+d*(elec_swF3+d*elec_swF4)); |
| 369 | /* Apply switch function. Note that felec=f/r since it will be multiplied |
| 370 | * by the i-j displacement vector. This means felec'=f'/r=-(v*sw)'/r= |
| 371 | * -(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=felec*sw-v*dsw/r |
| 372 | */ |
| 373 | felec = felec*sw - rinv*velec*dsw; |
| 374 | /* Once we have used velec to update felec we can modify velec too */ |
| 375 | velec *= sw; |
| 376 | } |
| 377 | if (bExactElecCutoff) |
| 378 | { |
| 379 | felec = (rsq <= rcoulomb2) ? felec : 0.0; |
| 380 | velec = (rsq <= rcoulomb2) ? velec : 0.0; |
| 381 | } |
| 382 | vctot += velec; |
| 383 | } /* End of coulomb interactions */ |
| 384 | |
| 385 | |
| 386 | /* VdW interaction. ivdw==0 means no interaction */ |
| 387 | if (ivdw != GMX_NBKERNEL_VDW_NONE) |
| 388 | { |
| 389 | tj = nti+nvdwparam*type[jnr]; |
| 390 | |
| 391 | switch (ivdw) |
| 392 | { |
| 393 | case GMX_NBKERNEL_VDW_NONE: |
| 394 | break; |
| 395 | |
| 396 | case GMX_NBKERNEL_VDW_LENNARDJONES: |
| 397 | /* Vanilla Lennard-Jones cutoff */ |
| 398 | c6 = vdwparam[tj]; |
| 399 | c12 = vdwparam[tj+1]; |
| 400 | rinvsix = rinvsq*rinvsq*rinvsq; |
| 401 | vvdw_disp = c6*rinvsix; |
| 402 | vvdw_rep = c12*rinvsix*rinvsix; |
| 403 | fvdw = (vvdw_rep-vvdw_disp)*rinvsq; |
| 404 | if (fr->vdw_modifier == eintmodPOTSHIFT) |
| 405 | { |
| 406 | vvdw = (vvdw_rep + c12*sh_repulsion)/12.0 - (vvdw_disp + c6*sh_dispersion)/6.0; |
| 407 | } |
| 408 | else |
| 409 | { |
| 410 | vvdw = vvdw_rep/12.0-vvdw_disp/6.0; |
| 411 | } |
| 412 | break; |
| 413 | |
| 414 | case GMX_NBKERNEL_VDW_BUCKINGHAM: |
| 415 | /* Buckingham */ |
| 416 | c6 = vdwparam[tj]; |
| 417 | cexp1 = vdwparam[tj+1]; |
| 418 | cexp2 = vdwparam[tj+2]; |
| 419 | |
| 420 | rinvsix = rinvsq*rinvsq*rinvsq; |
| 421 | vvdw_disp = c6*rinvsix; |
| 422 | br = cexp2*rsq*rinv; |
| 423 | vvdw_rep = cexp1*exp(-br); |
| 424 | fvdw = (br*vvdw_rep-vvdw_disp)*rinvsq; |
| 425 | if (fr->vdw_modifier == eintmodPOTSHIFT) |
| 426 | { |
| 427 | vvdw = (vvdw_rep-cexp1*exp(-cexp2*rvdw)) - (vvdw_disp + c6*sh_dispersion)/6.0; |
| 428 | } |
| 429 | else |
| 430 | { |
| 431 | vvdw = vvdw_rep-vvdw_disp/6.0; |
| 432 | } |
| 433 | break; |
| 434 | |
| 435 | case GMX_NBKERNEL_VDW_CUBICSPLINETABLE: |
| 436 | /* Tabulated VdW */ |
| 437 | c6 = vdwparam[tj]; |
| 438 | c12 = vdwparam[tj+1]; |
| 439 | Y = VFtab[nnn+4]; |
| 440 | F = VFtab[nnn+5]; |
| 441 | Geps = eps*VFtab[nnn+6]; |
| 442 | Heps2 = eps2*VFtab[nnn+7]; |
| 443 | Fp = F+Geps+Heps2; |
| 444 | VV = Y+eps*Fp; |
| 445 | FF = Fp+Geps+2.0*Heps2; |
| 446 | vvdw_disp = c6*VV; |
| 447 | fijD = c6*FF; |
| 448 | Y = VFtab[nnn+8]; |
| 449 | F = VFtab[nnn+9]; |
| 450 | Geps = eps*VFtab[nnn+10]; |
| 451 | Heps2 = eps2*VFtab[nnn+11]; |
| 452 | Fp = F+Geps+Heps2; |
| 453 | VV = Y+eps*Fp; |
| 454 | FF = Fp+Geps+2.0*Heps2; |
| 455 | vvdw_rep = c12*VV; |
| 456 | fijR = c12*FF; |
| 457 | fvdw = -(fijD+fijR)*tabscale*rinv; |
| 458 | vvdw = vvdw_disp + vvdw_rep; |
| 459 | break; |
| 460 | |
| 461 | default: |
| 462 | gmx_fatal(FARGS0, "/home/alexxy/Develop/gromacs/src/gromacs/gmxlib/nonbonded/nb_generic_adress.c" , 462, "Death & horror! No generic VdW interaction for ivdw=%d.\n", ivdw); |
| 463 | break; |
| 464 | } |
| 465 | if (fr->vdw_modifier == eintmodPOTSWITCH) |
| 466 | { |
| 467 | d = rsq*rinv-fr->rvdw_switch; |
| 468 | d = (d > 0.0) ? d : 0.0; |
| 469 | d2 = d*d; |
| 470 | sw = 1.0+d2*d*(vdw_swV3+d*(vdw_swV4+d*vdw_swV5)); |
| 471 | dsw = d2*(vdw_swF2+d*(vdw_swF3+d*vdw_swF4)); |
| 472 | /* See coulomb interaction for the force-switch formula */ |
| 473 | fvdw = fvdw*sw - rinv*vvdw*dsw; |
| 474 | vvdw *= sw; |
| 475 | } |
| 476 | if (bExactVdwCutoff) |
| 477 | { |
| 478 | fvdw = (rsq <= rvdw2) ? fvdw : 0.0; |
| 479 | vvdw = (rsq <= rvdw2) ? vvdw : 0.0; |
| 480 | } |
| 481 | vvdwtot += vvdw; |
| 482 | } /* end VdW interactions */ |
| 483 | |
| 484 | fscal = felec+fvdw; |
| 485 | |
| 486 | if (!bCG && force_cap > 0 && (fabs(fscal) > force_cap)) |
| 487 | { |
| 488 | fscal = force_cap*fscal/fabs(fscal); |
| 489 | } |
| 490 | |
| 491 | fscal *= hybscal; |
| 492 | |
| 493 | tx = fscal*dx; |
| 494 | ty = fscal*dy; |
| 495 | tz = fscal*dz; |
| 496 | fix = fix + tx; |
| 497 | fiy = fiy + ty; |
| 498 | fiz = fiz + tz; |
| 499 | f[j3+0] = f[j3+0] - tx; |
| 500 | f[j3+1] = f[j3+1] - ty; |
| 501 | f[j3+2] = f[j3+2] - tz; |
| 502 | } |
| 503 | |
| 504 | f[ii3+0] = f[ii3+0] + fix; |
| 505 | f[ii3+1] = f[ii3+1] + fiy; |
| 506 | f[ii3+2] = f[ii3+2] + fiz; |
| 507 | fshift[is3] = fshift[is3]+fix; |
| 508 | fshift[is3+1] = fshift[is3+1]+fiy; |
| 509 | fshift[is3+2] = fshift[is3+2]+fiz; |
| 510 | ggid = nlist->gid[n]; |
| 511 | velecgrp[ggid] += vctot; |
| 512 | vvdwgrp[ggid] += vvdwtot; |
| 513 | } |
| 514 | /* Estimate flops, average for generic adress kernel: |
| 515 | * 14 flops per outer iteration |
| 516 | * 54 flops per inner iteration |
| 517 | */ |
| 518 | inc_nrnb(nrnb, eNR_NBKERNEL_GENERIC_ADRESS, nlist->nri*14 + nlist->jindex[n]*54)(nrnb)->n[eNR_NBKERNEL_GENERIC_ADRESS] += nlist->nri*14 + nlist->jindex[n]*54; |
| 519 | } |