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34 * Gallium Rubidium Oxygen Manganese Argon Carbon Silicon
44 static int div_nsteps(int nsteps,int nst)
48 return (1 + nsteps + nst - 1)/nst;
56 double compute_io(t_inputrec *ir,int natoms,gmx_groups_t *groups,
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->nstxtcout);
68 if (ir->nstxtcout > 0)
70 for(i=0; i<natoms; i++)
72 if (groups->grpnr[egcXTC] == NULL || groups->grpnr[egcXTC][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) {
90 int ndh=ir->n_flambda;
91 if (ir->dhdl_derivatives == dhdlderivativesYES)
95 if (ir->separate_dhdl_file==sepdhdlfileYES)
97 int nchars = 8 + ndh*10; /* time data ~8 chars/line,
98 dH data ~10 chars/line */
99 cio += div_nsteps(nsteps,ir->nstdhdl)*nchars;
103 /* dH output to ener.edr: */
104 if (ir->dh_hist_size <= 0)
106 /* as data blocks: 1 real per dH point */
107 cio += div_nsteps(nsteps,ir->nstenergy)*ndh*sizeof(real);
111 /* as histograms: dh_hist_size ints per histogram */
112 cio += div_nsteps(nsteps,ir->nstenergy)*
113 sizeof(int)*ir->dh_hist_size*ndh;
117 if (ir->pull != NULL)
119 cio += div_nsteps(nsteps,ir->pull->nstxout)*20; /* roughly 20 chars per line */
120 cio += div_nsteps(nsteps,ir->pull->nstfout)*20; /* roughly 20 chars per line */
123 return cio*nrepl/(1024*1024);