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45 #include "compute_io.h"
47 static int div_nsteps(int nsteps,int nst)
51 return (1 + nsteps + nst - 1)/nst;
59 double compute_io(t_inputrec *ir,int natoms,gmx_groups_t *groups,
63 int nsteps = ir->nsteps;
65 int nstx,nstv,nstf,nste,nstlog,nstxtc,nfep=0;
68 nstx = div_nsteps(nsteps,ir->nstxout);
69 nstv = div_nsteps(nsteps,ir->nstvout);
70 nstf = div_nsteps(nsteps,ir->nstfout);
71 nstxtc = div_nsteps(nsteps,ir->nstxtcout);
72 if (ir->nstxtcout > 0)
74 for(i=0; i<natoms; i++)
76 if (groups->grpnr[egcXTC] == NULL || groups->grpnr[egcXTC][i] == 0)
82 nstlog = div_nsteps(nsteps,ir->nstlog);
83 /* We add 2 for the header */
84 nste = div_nsteps(2+nsteps,ir->nstenergy);
87 cio += (nstx+nstf+nstv)*sizeof(real)*(3.0*natoms);
88 cio += nstxtc*(14*4 + nxtcatoms*5.0); /* roughly 5 bytes per atom */
89 cio += nstlog*(nrener*16*2.0); /* 16 bytes per energy term plus header */
90 /* t_energy contains doubles, but real is written to edr */
91 cio += (1.0*nste)*nrener*3*sizeof(real);
93 if ((ir->efep != efepNO || ir->bSimTemp) && (ir->fepvals->nstdhdl > 0))
95 int ndh=ir->fepvals->n_lambda;
99 for (i=0;i<efptNR;i++)
101 if (ir->fepvals->separate_dvdl[i])
107 if (ir->fepvals->separate_dhdl_file==esepdhdlfileYES)
109 nchars = 8 + ndhdl*8 + ndh*10; /* time data ~8 chars/entry, dH data ~10 chars/entry */
110 if (ir->expandedvals->elmcmove > elmcmoveNO)
112 nchars += 5; /* alchemical state */
115 if (ir->fepvals->bPrintEnergy)
117 nchars += 12; /* energy for dhdl */
119 cio += div_nsteps(nsteps,ir->fepvals->nstdhdl)*nchars;
123 /* dH output to ener.edr: */
124 if (ir->fepvals->dh_hist_size <= 0)
126 int ndh_tot = ndh+ndhdl;
127 if (ir->expandedvals->elmcmove > elmcmoveNO)
131 if (ir->fepvals->bPrintEnergy)
135 /* as data blocks: 1 real per dH point */
136 cio += div_nsteps(nsteps,ir->fepvals->nstdhdl)*(ndh+ndhdl)*sizeof(real);
140 /* as histograms: dh_hist_size ints per histogram */
141 cio += div_nsteps(nsteps,ir->nstenergy)*
142 sizeof(int)*ir->fepvals->dh_hist_size*ndh;
146 if (ir->pull != NULL)
148 cio += div_nsteps(nsteps,ir->pull->nstxout)*20; /* roughly 20 chars per line */
149 cio += div_nsteps(nsteps,ir->pull->nstfout)*20; /* roughly 20 chars per line */
152 return cio*nrepl/(1024*1024);