src/gromacs/mdlib/qm_gamess.cpp

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  37 #include "gmxpre.h"
  38
  39 #include "config.h"
  40
  41 #if GMX_QMMM_GAMESS
  42
  43 #include <stdio.h>
  44 #include <stdlib.h>
  45 #include <string.h>
  46
  47 #include <cmath>
  48
  49 #include "gromacs/fileio/confio.h"
  50 #include "gromacs/gmxlib/network.h"
  51 #include "gromacs/gmxlib/nrnb.h"
  52 #include "gromacs/math/units.h"
  53 #include "gromacs/math/vec.h"
  54 #include "gromacs/mdlib/ns.h"
  55 #include "gromacs/mdlib/qmmm.h"
  56 #include "gromacs/mdtypes/commrec.h"
  57 #include "gromacs/mdtypes/md_enums.h"
  58 #include "gromacs/utility/fatalerror.h"
  59 #include "gromacs/utility/smalloc.h"
  60
  61
  62 /* QMMM sub routines */
  63 /* mopac interface routines */
  64
  65
  66 void
  67     F77_FUNC(inigms, IMIGMS) (void);
  68
  69 void
  70     F77_FUNC(endgms, ENDGMS) (void);
  71
  72 void
  73     F77_FUNC(grads, GRADS) (int *nrqmat, real *qmcrd, int *nrmmat, real *mmchrg,
  74                             real *mmcrd, real *qmgrad, real *mmgrad, real *energy);
  75
  76
  77
  78 void init_gamess(t_commrec *cr, t_QMrec *qm, t_MMrec *mm)
  79 {
  80     /* it works hopelessly complicated :-)
  81      * first a file is written. Then the standard gamess input/output
  82      * routine is called (no system()!) to set up all fortran arrays.
  83      * this routine writes a punch file, like in a normal gamess run.
  84      * via this punch file the other games routines, needed for gradient
  85      * and energy evaluations are called. This setup works fine for
  86      * dynamics simulations. 7-6-2002 (London)
  87      */
  88     int
  89         i, j;
  90     FILE
  91        *out;
  92     char
  93         periodic_system[37][3] = {
  94         "XX", "H ", "He", "Li", "Be", "B ", "C ", "N ",
  95         "O ", "F ", "Ne", "Na", "Mg", "Al", "Si", "P ",
  96         "S ", "Cl", "Ar", "K ", "Ca", "Sc", "Ti", "V ",
  97         "Cr", "Mn", "Fe", "Co", "Ni", "Cu", "Zn", "Ga",
  98         "Ge", "As", "Se", "Br", "Kr"
  99     };
 100
 101     if (PAR(cr))
 102     {
 103
 104         if (MASTER(cr))
 105         {
 106             out = fopen("FOR009", "w");
 107             /* of these options I am not completely sure....  the overall
 108              * preformance on more than 4 cpu's is rather poor at the moment.
 109              */
 110             fprintf(out, "memory 48000000\nPARALLEL IOMODE SCREENED\n");
 111             fprintf(out, "ELEC %d\nMULT %d\nSUPER ON\nNOSYM\nGEOMETRY ANGSTROM\n",
 112                     qm->nelectrons, qm->multiplicity);
 113             for (i = 0; i < qm->nrQMatoms; i++)
 114             {
 115 #ifdef DOUBLE
 116                 fprintf(out, "%10.7lf  %10.7lf  %10.7lf  %5.3lf  %2s\n",
 117                         i/2.,
 118                         i/3.,
 119                         i/4.,
 120                         qm->atomicnumberQM[i]*1.0,
 121                         periodic_system[qm->atomicnumberQM[i]]);
 122 #else
 123                 fprintf(out, "%10.7f  %10.7f  %10.7f  %5.3f  %2s\n",
 124                         i/2.,
 125                         i/3.,
 126                         i/4.,
 127                         qm->atomicnumberQM[i]*1.0,
 128                         periodic_system[qm->atomicnumberQM[i]]);
 129 #endif
 130             }
 131             if (mm->nrMMatoms)
 132             {
 133                 for (j = i; j < i+2; j++)
 134                 {
 135 #ifdef DOUBLE
 136                     fprintf(out, "%10.7lf  %10.7lf  %10.7lf  %5.3lf  BQ\n",
 137                             j/5.,
 138                             j/6.,
 139                             j/7.,
 140                             1.0);
 141 #else
 142                     fprintf(out, "%10.7f  %10.7f  %10.7f  %5.3f  BQ\n",
 143                             j/5.,
 144                             j/6.,
 145                             j/7.,
 146                             2.0);
 147 #endif
 148                 }
 149             }
 150             fprintf(out, "END\nBASIS %s\nRUNTYPE GRADIENT\nSCFTYPE %s\n",
 151                     eQMbasis_names[qm->QMbasis],
 152                     eQMmethod_names[qm->QMmethod]); /* see enum.h */
 153             fclose(out);
 154         }
 155         gmx_barrier(cr);
 156         F77_FUNC(inigms, IMIGMS) ();
 157     }
 158     else /* normal serial run */
 159
 160     {
 161         out = fopen("FOR009", "w");
 162         /* of these options I am not completely sure....  the overall
 163          * preformance on more than 4 cpu's is rather poor at the moment.
 164          */
 165         fprintf(out, "ELEC %d\nMULT %d\nSUPER ON\nNOSYM\nGEOMETRY ANGSTROM\n",
 166                 qm->nelectrons, qm->multiplicity);
 167         for (i = 0; i < qm->nrQMatoms; i++)
 168         {
 169 #ifdef DOUBLE
 170             fprintf(out, "%10.7lf  %10.7lf  %10.7lf  %5.3lf  %2s\n",
 171                     i/2.,
 172                     i/3.,
 173                     i/4.,
 174                     qm->atomicnumberQM[i]*1.0,
 175                     periodic_system[qm->atomicnumberQM[i]]);
 176 #else
 177             fprintf(out, "%10.7f  %10.7f  %10.7f  %5.3f  %2s\n",
 178                     i/2.,
 179                     i/3.,
 180                     i/4.,
 181                     qm->atomicnumberQM[i]*1.0,
 182                     periodic_system[qm->atomicnumberQM[i]]);
 183 #endif
 184         }
 185         if (mm->nrMMatoms)
 186         {
 187             for (j = i; j < i+2; j++)
 188             {
 189 #ifdef DOUBLE
 190                 fprintf(out, "%10.7lf  %10.7lf  %10.7lf  %5.3lf  BQ\n",
 191                         j/5.,
 192                         j/6.,
 193                         j/7.,
 194                         1.0);
 195 #else
 196                 fprintf(out, "%10.7f  %10.7f  %10.7f  %5.3f  BQ\n",
 197                         j/5.,
 198                         j/6.,
 199                         j/7.,
 200                         2.0);
 201 #endif
 202             }
 203         }
 204         fprintf(out, "END\nBASIS %s\nRUNTYPE GRADIENT\nSCFTYPE %s\n",
 205                 eQMbasis_names[qm->QMbasis],
 206                 eQMmethod_names[qm->QMmethod]); /* see enum.h */
 207         F77_FUNC(inigms, IMIGMS) ();
 208     }
 209 }
 210
 211 real call_gamess(t_forcerec *fr, t_QMrec *qm, t_MMrec *mm,
 212                  rvec f[], rvec fshift[])
 213 {
 214     /* do the actual QMMM calculation using GAMESS-UK. In this
 215      * implementation (3-2001) a system call is made to the GAMESS-UK
 216      * binary. Now we are working to get the electron integral, SCF, and
 217      * gradient routines linked directly
 218      */
 219     int
 220         i, j;
 221     real
 222         QMener = 0.0, *qmgrad, *mmgrad, *mmcrd, *qmcrd, energy;
 223     t_QMMMrec
 224        *qr;
 225
 226     /* copy the QMMMrec pointer */
 227     qr = fr->qr;
 228     snew(qmcrd, 3*(qm->nrQMatoms));
 229     snew(mmcrd, 3*(mm->nrMMatoms));
 230     snew(qmgrad, 3*(qm->nrQMatoms));
 231     snew(mmgrad, 3*(mm->nrMMatoms));
 232
 233     /* copy the data from qr into the arrays that are going to be used
 234      * in the fortran routines of gamess
 235      */
 236     for (i = 0; i < qm->nrQMatoms; i++)
 237     {
 238         for (j = 0; j < DIM; j++)
 239         {
 240             qmcrd[DIM*i+j] = 1/BOHR2NM*qm->xQM[i][j];
 241         }
 242     }
 243     for (i = 0; i < mm->nrMMatoms; i++)
 244     {
 245         for (j = 0; j < DIM; j++)
 246         {
 247             mmcrd[DIM*i+j] = 1/BOHR2NM*mm->xMM[i][j];
 248         }
 249     }
 250     for (i = 0; i < 3*qm->nrQMatoms; i += 3)
 251     {
 252         fprintf(stderr, "%8.5f, %8.5f, %8.5f\n",
 253                 qmcrd[i],
 254                 qmcrd[i+1],
 255                 qmcrd[i+2]);
 256     }
 257
 258     F77_FUNC(grads, GRADS) (&qm->nrQMatoms, qmcrd, &mm->nrMMatoms, mm->MMcharges,
 259                             mmcrd, qmgrad, mmgrad, &energy);
 260
 261     for (i = 0; i < qm->nrQMatoms; i++)
 262     {
 263         for (j = 0; j < DIM; j++)
 264         {
 265             f[i][j]      = HARTREE_BOHR2MD*qmgrad[3*i+j];
 266             fshift[i][j] = HARTREE_BOHR2MD*qmgrad[3*i+j];
 267         }
 268     }
 269     for (i = 0; i < mm->nrMMatoms; i++)
 270     {
 271         for (j = 0; j < DIM; j++)
 272         {
 273             f[i][j]      = HARTREE_BOHR2MD*mmgrad[3*i+j];
 274             fshift[i][j] = HARTREE_BOHR2MD*mmgrad[3*i+j];
 275         }
 276     }
 277     /* convert a.u to kJ/mol */
 278     QMener = energy*HARTREE2KJ*AVOGADRO;
 279     return(QMener);
 280 }
 281
 282 #else
 283 int
 284     gmx_qmmm_gamess_empty;
 285 #endif