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43 static int div_nsteps(int nsteps, int nst)
47 return (1 + nsteps + nst - 1)/nst;
55 double compute_io(t_inputrec *ir, int natoms, gmx_groups_t *groups,
56 int nrener, int nrepl)
59 int nsteps = ir->nsteps;
61 int nstx, nstv, nstf, nste, nstlog, nstxtc, nfep = 0;
64 nstx = div_nsteps(nsteps, ir->nstxout);
65 nstv = div_nsteps(nsteps, ir->nstvout);
66 nstf = div_nsteps(nsteps, ir->nstfout);
67 nstxtc = div_nsteps(nsteps, ir->nstxout_compressed);
68 if (ir->nstxout_compressed > 0)
70 for (i = 0; i < natoms; i++)
72 if (groups->grpnr[egcCompressedX] == NULL || groups->grpnr[egcCompressedX][i] == 0)
78 nstlog = div_nsteps(nsteps, ir->nstlog);
79 /* We add 2 for the header */
80 nste = div_nsteps(2+nsteps, ir->nstenergy);
83 cio += (nstx+nstf+nstv)*sizeof(real)*(3.0*natoms);
84 cio += nstxtc*(14*4 + nxtcatoms*5.0); /* roughly 5 bytes per atom */
85 cio += nstlog*(nrener*16*2.0); /* 16 bytes per energy term plus header */
86 /* t_energy contains doubles, but real is written to edr */
87 cio += (1.0*nste)*nrener*3*sizeof(real);
89 if ((ir->efep != efepNO || ir->bSimTemp) && (ir->fepvals->nstdhdl > 0))
91 int ndh = ir->fepvals->n_lambda;
95 for (i = 0; i < efptNR; i++)
97 if (ir->fepvals->separate_dvdl[i])
103 if (ir->fepvals->separate_dhdl_file == esepdhdlfileYES)
105 nchars = 8 + ndhdl*8 + ndh*10; /* time data ~8 chars/entry, dH data ~10 chars/entry */
106 if (ir->expandedvals->elmcmove > elmcmoveNO)
108 nchars += 5; /* alchemical state */
111 if (ir->fepvals->edHdLPrintEnergy != edHdLPrintEnergyNO)
113 nchars += 12; /* energy for dhdl */
115 cio += div_nsteps(nsteps, ir->fepvals->nstdhdl)*nchars;
119 /* dH output to ener.edr: */
120 if (ir->fepvals->dh_hist_size <= 0)
122 int ndh_tot = ndh+ndhdl;
123 if (ir->expandedvals->elmcmove > elmcmoveNO)
127 if (ir->fepvals->edHdLPrintEnergy != edHdLPrintEnergyNO)
131 /* as data blocks: 1 real per dH point */
132 cio += div_nsteps(nsteps, ir->fepvals->nstdhdl)*(ndh+ndhdl)*sizeof(real);
136 /* as histograms: dh_hist_size ints per histogram */
137 cio += div_nsteps(nsteps, ir->nstenergy)*
138 sizeof(int)*ir->fepvals->dh_hist_size*ndh;
142 if (ir->pull != NULL)
144 cio += div_nsteps(nsteps, ir->pull->nstxout)*20; /* roughly 20 chars per line */
145 cio += div_nsteps(nsteps, ir->pull->nstfout)*20; /* roughly 20 chars per line */
148 return cio*nrepl/(1024*1024);