src/gromacs/gmxlib/nrnb.h

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
   5  * Copyright (c) 2001-2004, The GROMACS development team.
   6  * Copyright (c) 2013,2014,2015,2017,2018 by the GROMACS development team.
   7  * Copyright (c) 2019,2020, by the GROMACS development team, led by
   8  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   9  * and including many others, as listed in the AUTHORS file in the
  10  * top-level source directory and at http://www.gromacs.org.
  11  *
  12  * GROMACS is free software; you can redistribute it and/or
  13  * modify it under the terms of the GNU Lesser General Public License
  14  * as published by the Free Software Foundation; either version 2.1
  15  * of the License, or (at your option) any later version.
  16  *
  17  * GROMACS is distributed in the hope that it will be useful,
  18  * but WITHOUT ANY WARRANTY; without even the implied warranty of
  19  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
  20  * Lesser General Public License for more details.
  21  *
  22  * You should have received a copy of the GNU Lesser General Public
  23  * License along with GROMACS; if not, see
  24  * http://www.gnu.org/licenses, or write to the Free Software Foundation,
  25  * Inc., 51 Franklin Street, Fifth Floor, Boston, MA  02110-1301  USA.
  26  *
  27  * If you want to redistribute modifications to GROMACS, please
  28  * consider that scientific software is very special. Version
  29  * control is crucial - bugs must be traceable. We will be happy to
  30  * consider code for inclusion in the official distribution, but
  31  * derived work must not be called official GROMACS. Details are found
  32  * in the README & COPYING files - if they are missing, get the
  33  * official version at http://www.gromacs.org.
  34  *
  35  * To help us fund GROMACS development, we humbly ask that you cite
  36  * the research papers on the package. Check out http://www.gromacs.org.
  37  */
  38
  39 #ifndef GMX_GMXLIB_NRNB_H
  40 #define GMX_GMXLIB_NRNB_H
  41
  42 #include <stdio.h>
  43
  44 #include "gromacs/utility/basedefinitions.h"
  45
  46 #define eNR_NBKERNEL_NONE (-1)
  47
  48 enum
  49 {
  50     eNR_NBKERNEL_VDW_VF,
  51     eNR_NBKERNEL_VDW_F,
  52     eNR_NBKERNEL_ELEC_VF,
  53     eNR_NBKERNEL_ELEC_F,
  54     eNR_NBKERNEL_ELEC_W3_VF,
  55     eNR_NBKERNEL_ELEC_W3_F,
  56     eNR_NBKERNEL_ELEC_W3W3_VF,
  57     eNR_NBKERNEL_ELEC_W3W3_F,
  58     eNR_NBKERNEL_ELEC_W4_VF,
  59     eNR_NBKERNEL_ELEC_W4_F,
  60     eNR_NBKERNEL_ELEC_W4W4_VF,
  61     eNR_NBKERNEL_ELEC_W4W4_F,
  62     eNR_NBKERNEL_ELEC_VDW_VF,
  63     eNR_NBKERNEL_ELEC_VDW_F,
  64     eNR_NBKERNEL_ELEC_VDW_W3_VF,
  65     eNR_NBKERNEL_ELEC_VDW_W3_F,
  66     eNR_NBKERNEL_ELEC_VDW_W3W3_VF,
  67     eNR_NBKERNEL_ELEC_VDW_W3W3_F,
  68     eNR_NBKERNEL_ELEC_VDW_W4_VF,
  69     eNR_NBKERNEL_ELEC_VDW_W4_F,
  70     eNR_NBKERNEL_ELEC_VDW_W4W4_VF,
  71     eNR_NBKERNEL_ELEC_VDW_W4W4_F,
  72
  73     eNR_NBKERNEL_NR, /* Total number of interaction-specific kernel entries */
  74
  75     eNR_NBKERNEL_GENERIC = eNR_NBKERNEL_NR, /* Reuse number; KERNEL_NR is not an entry itself */
  76     eNR_NBKERNEL_GENERIC_CG,
  77     eNR_NBKERNEL_FREE_ENERGY, /* Add other generic kernels _before_ the free energy one */
  78
  79     eNR_NBKERNEL_TOTAL_NR,
  80
  81     eNR_NBNXN_DIST2 = eNR_NBKERNEL_TOTAL_NR, // Reuse the symbolic constant that indicates the last kernel
  82     eNR_NBNXN_LJ_RF,
  83     eNR_NBNXN_LJ_RF_E,
  84     eNR_NBNXN_LJ_TAB,
  85     eNR_NBNXN_LJ_TAB_E,
  86     eNR_NBNXN_LJ_EWALD,
  87     eNR_NBNXN_LJ_EWALD_E,
  88     eNR_NBNXN_LJ,
  89     eNR_NBNXN_LJ_E,
  90     eNR_NBNXN_RF,
  91     eNR_NBNXN_RF_E,
  92     eNR_NBNXN_TAB,
  93     eNR_NBNXN_TAB_E,
  94     eNR_NBNXN_EWALD,
  95     eNR_NBNXN_EWALD_E,
  96     eNR_NBNXN_ADD_LJ_FSW,
  97     eNR_NBNXN_ADD_LJ_FSW_E,
  98     eNR_NBNXN_ADD_LJ_PSW,
  99     eNR_NBNXN_ADD_LJ_PSW_E,
 100     eNR_NBNXN_ADD_LJ_EWALD,
 101     eNR_NBNXN_ADD_LJ_EWALD_E,
 102     eNR_NB14,
 103     eNR_WEIGHTS,
 104     eNR_SPREAD,
 105     eNR_SPREADBSP,
 106     eNR_GATHERF,
 107     eNR_GATHERFBSP,
 108     eNR_FFT,
 109     eNR_CONV,
 110     eNR_SOLVEPME,
 111     eNR_NS,
 112     eNR_RESETX,
 113     eNR_SHIFTX,
 114     eNR_CGCM,
 115     eNR_FSUM,
 116     eNR_BONDS,
 117     eNR_G96BONDS,
 118     eNR_FENEBONDS,
 119     eNR_TABBONDS,
 120     eNR_RESTRBONDS,
 121     eNR_LINEAR_ANGLES,
 122     eNR_ANGLES,
 123     eNR_G96ANGLES,
 124     eNR_QANGLES,
 125     eNR_TABANGLES,
 126     eNR_PROPER,
 127     eNR_IMPROPER,
 128     eNR_RB,
 129     eNR_FOURDIH,
 130     eNR_TABDIHS,
 131     eNR_DISRES,
 132     eNR_ORIRES,
 133     eNR_DIHRES,
 134     eNR_POSRES,
 135     eNR_FBPOSRES,
 136     eNR_ANGRES,
 137     eNR_ANGRESZ,
 138     eNR_MORSE,
 139     eNR_CUBICBONDS,
 140     eNR_WALLS,
 141     eNR_POLARIZE,
 142     eNR_ANHARM_POL,
 143     eNR_WPOL,
 144     eNR_THOLE,
 145     eNR_VIRIAL,
 146     eNR_UPDATE,
 147     eNR_EXTUPDATE,
 148     eNR_STOPCM,
 149     eNR_PCOUPL,
 150     eNR_EKIN,
 151     eNR_LINCS,
 152     eNR_LINCSMAT,
 153     eNR_SHAKE,
 154     eNR_CONSTR_V,
 155     eNR_SHAKE_RIJ,
 156     eNR_CONSTR_VIR,
 157     eNR_SETTLE,
 158     eNR_VSITE2,
 159     eNR_VSITE2FD,
 160     eNR_VSITE3,
 161     eNR_VSITE3FD,
 162     eNR_VSITE3FAD,
 163     eNR_VSITE3OUT,
 164     eNR_VSITE4FD,
 165     eNR_VSITE4FDN,
 166     eNR_VSITEN,
 167     eNR_CMAP,
 168     eNR_UREY_BRADLEY,
 169     eNR_CROSS_BOND_BOND,
 170     eNR_CROSS_BOND_ANGLE,
 171     eNRNB
 172 };
 173
 174
 175 struct t_nrnb
 176 {
 177     double n[eNRNB] = { 0 };
 178 };
 179
 180 struct t_commrec;
 181
 182 void clear_nrnb(t_nrnb* nrnb);
 183
 184 void add_nrnb(t_nrnb* dest, t_nrnb* s1, t_nrnb* s2);
 185
 186 void print_nrnb(FILE* out, t_nrnb* nrnb);
 187
 188 void _inc_nrnb(t_nrnb* nrnb, int enr, int inc, char* file, int line);
 189
 190 #ifdef DEBUG_NRNB
 191 #    define inc_nrnb(nrnb, enr, inc) _inc_nrnb(nrnb, enr, inc, __FILE__, __LINE__)
 192 #else
 193 #    define inc_nrnb(nrnb, enr, inc) (nrnb)->n[enr] += inc
 194 #endif
 195
 196
 197 void print_flop(FILE* out, t_nrnb* nrnb, double* nbfs, double* mflop);
 198 /* Calculates the non-bonded forces and flop count.
 199  * When out!=NULL also prints the full count table.
 200  */
 201
 202 void print_perf(FILE* out, double nodetime, double realtime, int64_t nsteps, double delta_t, double nbfs, double mflop);
 203 /* Prints the performance, nbfs and mflop come from print_flop */
 204
 205 void pr_load(FILE* log, struct t_commrec* cr, t_nrnb nrnb[]);
 206 /* Print detailed load balancing info */
 207
 208 int cost_nrnb(int enr);
 209 /* Cost in i860 cycles of this component of MD */
 210
 211 const char* nrnb_str(int enr);
 212 /* Name of this component */
 213
 214 #endif /* GMX_GMXLIB_NRNB_H */