Bug Summary

File:gromacs/gmxpreprocess/compute_io.c
Location:line 131, column 21
Description:Value stored to 'ndh_tot' is never read

Annotated Source Code

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) 2012, by the GROMACS development team, led by
7 * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
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36 */
37#ifdef HAVE_CONFIG_H1
38#include <config.h>
39#endif
40
41#include <signal.h>
42#include <stdlib.h>
43#include "typedefs.h"
44
45static int div_nsteps(int nsteps, int nst)
46{
47 if (nst > 0)
48 {
49 return (1 + nsteps + nst - 1)/nst;
50 }
51 else
52 {
53 return 0;
54 }
55}
56
57double compute_io(t_inputrec *ir, int natoms, gmx_groups_t *groups,
58 int nrener, int nrepl)
59{
60
61 int nsteps = ir->nsteps;
62 int i, nxtcatoms = 0;
63 int nstx, nstv, nstf, nste, nstlog, nstxtc, nfep = 0;
64 double cio;
65
66 nstx = div_nsteps(nsteps, ir->nstxout);
67 nstv = div_nsteps(nsteps, ir->nstvout);
68 nstf = div_nsteps(nsteps, ir->nstfout);
69 nstxtc = div_nsteps(nsteps, ir->nstxout_compressed);
70 if (ir->nstxout_compressed > 0)
71 {
72 for (i = 0; i < natoms; i++)
73 {
74 if (groups->grpnr[egcCompressedX] == NULL((void*)0) || groups->grpnr[egcCompressedX][i] == 0)
75 {
76 nxtcatoms++;
77 }
78 }
79 }
80 nstlog = div_nsteps(nsteps, ir->nstlog);
81 /* We add 2 for the header */
82 nste = div_nsteps(2+nsteps, ir->nstenergy);
83
84 cio = 80*natoms;
85 cio += (nstx+nstf+nstv)*sizeof(real)*(3.0*natoms);
86 cio += nstxtc*(14*4 + nxtcatoms*5.0); /* roughly 5 bytes per atom */
87 cio += nstlog*(nrener*16*2.0); /* 16 bytes per energy term plus header */
88 /* t_energy contains doubles, but real is written to edr */
89 cio += (1.0*nste)*nrener*3*sizeof(real);
90
91 if ((ir->efep != efepNO || ir->bSimTemp) && (ir->fepvals->nstdhdl > 0))
92 {
93 int ndh = ir->fepvals->n_lambda;
94 int ndhdl = 0;
95 int nchars = 0;
96
97 for (i = 0; i < efptNR; i++)
98 {
99 if (ir->fepvals->separate_dvdl[i])
100 {
101 ndhdl += 1;
102 }
103 }
104
105 if (ir->fepvals->separate_dhdl_file == esepdhdlfileYES)
106 {
107 nchars = 8 + ndhdl*8 + ndh*10; /* time data ~8 chars/entry, dH data ~10 chars/entry */
108 if (ir->expandedvals->elmcmove > elmcmoveNO)
109 {
110 nchars += 5; /* alchemical state */
111 }
112
113 if (ir->fepvals->bPrintEnergy)
114 {
115 nchars += 12; /* energy for dhdl */
116 }
117 cio += div_nsteps(nsteps, ir->fepvals->nstdhdl)*nchars;
118 }
119 else
120 {
121 /* dH output to ener.edr: */
122 if (ir->fepvals->dh_hist_size <= 0)
123 {
124 int ndh_tot = ndh+ndhdl;
125 if (ir->expandedvals->elmcmove > elmcmoveNO)
126 {
127 ndh_tot += 1;
128 }
129 if (ir->fepvals->bPrintEnergy)
130 {
131 ndh_tot += 1;
Value stored to 'ndh_tot' is never read
132 }
133 /* as data blocks: 1 real per dH point */
134 cio += div_nsteps(nsteps, ir->fepvals->nstdhdl)*(ndh+ndhdl)*sizeof(real);
135 }
136 else
137 {
138 /* as histograms: dh_hist_size ints per histogram */
139 cio += div_nsteps(nsteps, ir->nstenergy)*
140 sizeof(int)*ir->fepvals->dh_hist_size*ndh;
141 }
142 }
143 }
144 if (ir->pull != NULL((void*)0))
145 {
146 cio += div_nsteps(nsteps, ir->pull->nstxout)*20; /* roughly 20 chars per line */
147 cio += div_nsteps(nsteps, ir->pull->nstfout)*20; /* roughly 20 chars per line */
148 }
149
150 return cio*nrepl/(1024*1024);
151}