src/gromacs/domdec/domdec_box.cpp

   1 /*
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  35
  36 /*! \internal \file
  37  *
  38  * \brief This file defines functions used by the domdec module
  39  * for (bounding) box and pbc information generation.
  40  *
  41  * \author Berk Hess <hess@kth.se>
  42  * \ingroup module_domdec
  43  */
  44
  45 #include "gmxpre.h"
  46
  47 #include "gromacs/domdec/domdec.h"
  48 #include "gromacs/domdec/domdec_network.h"
  49 #include "gromacs/domdec/domdec_struct.h"
  50 #include "gromacs/gmxlib/network.h"
  51 #include "gromacs/math/functions.h"
  52 #include "gromacs/math/vec.h"
  53 #include "gromacs/mdlib/nsgrid.h"
  54 #include "gromacs/mdtypes/commrec.h"
  55 #include "gromacs/mdtypes/inputrec.h"
  56 #include "gromacs/pbcutil/pbc.h"
  57 #include "gromacs/utility/fatalerror.h"
  58
  59 /*! \brief Calculates the average and standard deviation in 3D of n charge groups */
  60 static void calc_cgcm_av_stddev(const t_block *cgs, int n, const rvec *x,
  61                                 rvec av, rvec stddev,
  62                                 t_commrec *cr_sum)
  63 {
  64     int   *cgindex;
  65     dvec   s1, s2;
  66     double buf[7];
  67     int    cg, d, k0, k1, k, nrcg;
  68     real   inv_ncg;
  69     rvec   cg_cm;
  70
  71     clear_dvec(s1);
  72     clear_dvec(s2);
  73
  74     cgindex = cgs->index;
  75     for (cg = 0; cg < n; cg++)
  76     {
  77         k0      = cgindex[cg];
  78         k1      = cgindex[cg+1];
  79         nrcg    = k1 - k0;
  80         if (nrcg == 1)
  81         {
  82             copy_rvec(x[k0], cg_cm);
  83         }
  84         else
  85         {
  86             inv_ncg = 1.0/nrcg;
  87
  88             clear_rvec(cg_cm);
  89             for (k = k0; (k < k1); k++)
  90             {
  91                 rvec_inc(cg_cm, x[k]);
  92             }
  93             for (d = 0; (d < DIM); d++)
  94             {
  95                 cg_cm[d] *= inv_ncg;
  96             }
  97         }
  98         for (d = 0; d < DIM; d++)
  99         {
 100             s1[d] += cg_cm[d];
 101             s2[d] += cg_cm[d]*cg_cm[d];
 102         }
 103     }
 104
 105     if (cr_sum != nullptr)
 106     {
 107         for (d = 0; d < DIM; d++)
 108         {
 109             buf[d]     = s1[d];
 110             buf[DIM+d] = s2[d];
 111         }
 112         buf[6] = n;
 113         gmx_sumd(7, buf, cr_sum);
 114         for (d = 0; d < DIM; d++)
 115         {
 116             s1[d] = buf[d];
 117             s2[d] = buf[DIM+d];
 118         }
 119         n = (int)(buf[6] + 0.5);
 120     }
 121
 122     dsvmul(1.0/n, s1, s1);
 123     dsvmul(1.0/n, s2, s2);
 124
 125     for (d = 0; d < DIM; d++)
 126     {
 127         av[d]     = s1[d];
 128         stddev[d] = std::sqrt(s2[d] - s1[d]*s1[d]);
 129     }
 130 }
 131
 132 /*! \brief Determines if dimensions require triclinic treatment and stores this info in ddbox */
 133 static void set_tric_dir(const ivec *dd_nc, gmx_ddbox_t *ddbox, const matrix box)
 134 {
 135     int   npbcdim, d, i, j;
 136     rvec *v, *normal;
 137     real  dep, inv_skew_fac2;
 138
 139     npbcdim = ddbox->npbcdim;
 140     normal  = ddbox->normal;
 141     for (d = 0; d < DIM; d++)
 142     {
 143         ddbox->tric_dir[d] = 0;
 144         for (j = d+1; j < npbcdim; j++)
 145         {
 146             if (box[j][d] != 0)
 147             {
 148                 ddbox->tric_dir[d] = 1;
 149                 if (dd_nc != nullptr && (*dd_nc)[j] > 1 && (*dd_nc)[d] == 1)
 150                 {
 151                     gmx_fatal(FARGS, "Domain decomposition has not been implemented for box vectors that have non-zero components in directions that do not use domain decomposition: ncells = %d %d %d, box vector[%d] = %f %f %f",
 152                               (*dd_nc)[XX], (*dd_nc)[YY], (*dd_nc)[ZZ],
 153                               j+1, box[j][XX], box[j][YY], box[j][ZZ]);
 154                 }
 155             }
 156         }
 157
 158         /* Convert box vectors to orthogonal vectors for this dimension,
 159          * for use in distance calculations.
 160          * Set the trilinic skewing factor that translates
 161          * the thickness of a slab perpendicular to this dimension
 162          * into the real thickness of the slab.
 163          */
 164         if (ddbox->tric_dir[d])
 165         {
 166             inv_skew_fac2 = 1;
 167             v             = ddbox->v[d];
 168             if (d == XX || d == YY)
 169             {
 170                 /* Normalize such that the "diagonal" is 1 */
 171                 svmul(1/box[d+1][d+1], box[d+1], v[d+1]);
 172                 for (i = 0; i < d; i++)
 173                 {
 174                     v[d+1][i] = 0;
 175                 }
 176                 inv_skew_fac2 += gmx::square(v[d+1][d]);
 177                 if (d == XX)
 178                 {
 179                     /* Normalize such that the "diagonal" is 1 */
 180                     svmul(1/box[d+2][d+2], box[d+2], v[d+2]);
 181                     for (i = 0; i < d; i++)
 182                     {
 183                         v[d+2][i] = 0;
 184                     }
 185                     /* Make vector [d+2] perpendicular to vector [d+1],
 186                      * this does not affect the normalization.
 187                      */
 188                     dep = iprod(v[d+1], v[d+2])/norm2(v[d+1]);
 189                     for (i = 0; i < DIM; i++)
 190                     {
 191                         v[d+2][i] -= dep*v[d+1][i];
 192                     }
 193                     inv_skew_fac2 += gmx::square(v[d+2][d]);
 194
 195                     cprod(v[d+1], v[d+2], normal[d]);
 196                 }
 197                 else
 198                 {
 199                     /* cross product with (1,0,0) */
 200                     normal[d][XX] =  0;
 201                     normal[d][YY] =  v[d+1][ZZ];
 202                     normal[d][ZZ] = -v[d+1][YY];
 203                 }
 204                 if (debug)
 205                 {
 206                     fprintf(debug, "box[%d]  %.3f %.3f %.3f\n",
 207                             d, box[d][XX], box[d][YY], box[d][ZZ]);
 208                     for (i = d+1; i < DIM; i++)
 209                     {
 210                         fprintf(debug, "  v[%d]  %.3f %.3f %.3f\n",
 211                                 i, v[i][XX], v[i][YY], v[i][ZZ]);
 212                     }
 213                 }
 214             }
 215             ddbox->skew_fac[d] = 1.0/std::sqrt(inv_skew_fac2);
 216             /* Set the normal vector length to skew_fac */
 217             dep = ddbox->skew_fac[d]/norm(normal[d]);
 218             svmul(dep, normal[d], normal[d]);
 219
 220             if (debug)
 221             {
 222                 fprintf(debug, "skew_fac[%d] = %f\n", d, ddbox->skew_fac[d]);
 223                 fprintf(debug, "normal[%d]  %.3f %.3f %.3f\n",
 224                         d, normal[d][XX], normal[d][YY], normal[d][ZZ]);
 225             }
 226         }
 227         else
 228         {
 229             ddbox->skew_fac[d] = 1;
 230
 231             for (i = 0; i < DIM; i++)
 232             {
 233                 clear_rvec(ddbox->v[d][i]);
 234                 ddbox->v[d][i][i] = 1;
 235             }
 236             clear_rvec(normal[d]);
 237             normal[d][d] = 1;
 238         }
 239     }
 240 }
 241
 242 /*! \brief This function calculates bounding box and pbc info and populates ddbox */
 243 static void low_set_ddbox(const t_inputrec *ir, const ivec *dd_nc, const matrix box,
 244                           gmx_bool bCalcUnboundedSize, int ncg, const t_block *cgs, const rvec *x,
 245                           t_commrec *cr_sum,
 246                           gmx_ddbox_t *ddbox)
 247 {
 248     rvec av, stddev;
 249     real b0, b1;
 250     int  d;
 251
 252     ddbox->npbcdim     = ePBC2npbcdim(ir->ePBC);
 253     ddbox->nboundeddim = inputrec2nboundeddim(ir);
 254
 255     for (d = 0; d < ddbox->nboundeddim; d++)
 256     {
 257         ddbox->box0[d]     = 0;
 258         ddbox->box_size[d] = box[d][d];
 259     }
 260
 261     if (ddbox->nboundeddim < DIM && bCalcUnboundedSize)
 262     {
 263         calc_cgcm_av_stddev(cgs, ncg, x, av, stddev, cr_sum);
 264
 265         /* GRID_STDDEV_FAC * stddev
 266          * gives a uniform load for a rectangular block of cg's.
 267          * For a sphere it is not a bad approximation for 4x1x1 up to 4x2x2.
 268          */
 269         for (d = ddbox->nboundeddim; d < DIM; d++)
 270         {
 271             b0 = av[d] - GRID_STDDEV_FAC*stddev[d];
 272             b1 = av[d] + GRID_STDDEV_FAC*stddev[d];
 273             if (debug)
 274             {
 275                 fprintf(debug, "Setting global DD grid boundaries to %f - %f\n",
 276                         b0, b1);
 277             }
 278             ddbox->box0[d]     = b0;
 279             ddbox->box_size[d] = b1 - b0;
 280         }
 281     }
 282
 283     set_tric_dir(dd_nc, ddbox, box);
 284 }
 285
 286 void set_ddbox(gmx_domdec_t *dd, gmx_bool bMasterState, t_commrec *cr_sum,
 287                const t_inputrec *ir, const matrix box,
 288                gmx_bool bCalcUnboundedSize, const t_block *cgs, const rvec *x,
 289                gmx_ddbox_t *ddbox)
 290 {
 291     if (!bMasterState || DDMASTER(dd))
 292     {
 293         low_set_ddbox(ir, &dd->nc, box, bCalcUnboundedSize,
 294                       bMasterState ? cgs->nr : dd->ncg_home, cgs, x,
 295                       bMasterState ? nullptr : cr_sum,
 296                       ddbox);
 297     }
 298
 299     if (bMasterState)
 300     {
 301         dd_bcast(dd, sizeof(gmx_ddbox_t), ddbox);
 302     }
 303 }
 304
 305 void set_ddbox_cr(t_commrec *cr, const ivec *dd_nc,
 306                   const t_inputrec *ir, const matrix box,
 307                   const t_block *cgs, const rvec *x,
 308                   gmx_ddbox_t *ddbox)
 309 {
 310     if (MASTER(cr))
 311     {
 312         low_set_ddbox(ir, dd_nc, box, TRUE, cgs->nr, cgs, x, nullptr, ddbox);
 313     }
 314
 315     gmx_bcast(sizeof(gmx_ddbox_t), ddbox, cr);
 316 }