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39 #include "compute_io.h"
44 #include "gromacs/mdtypes/inputrec.h"
45 #include "gromacs/mdtypes/md_enums.h"
46 #include "gromacs/mdtypes/pull_params.h"
47 #include "gromacs/topology/topology.h"
49 static int div_nsteps(int nsteps, int nst)
53 return (1 + nsteps + nst - 1) / nst;
61 double compute_io(const t_inputrec* ir, int natoms, const SimulationGroups& groups, int nrener, int nrepl)
64 int nsteps = ir->nsteps;
66 int nstx, nstv, nstf, nste, nstlog, nstxtc;
69 nstx = div_nsteps(nsteps, ir->nstxout);
70 nstv = div_nsteps(nsteps, ir->nstvout);
71 nstf = div_nsteps(nsteps, ir->nstfout);
72 nstxtc = div_nsteps(nsteps, ir->nstxout_compressed);
73 if (ir->nstxout_compressed > 0)
75 for (int i = 0; i < natoms; i++)
77 if (groups.groupNumbers[SimulationAtomGroupType::CompressedPositionOutput].empty()
78 || groups.groupNumbers[SimulationAtomGroupType::CompressedPositionOutput][i] == 0)
84 nstlog = div_nsteps(nsteps, ir->nstlog);
85 /* We add 2 for the header */
86 nste = div_nsteps(2 + nsteps, ir->nstenergy);
89 cio += (nstx + nstf + nstv) * sizeof(real) * (3.0 * natoms);
90 cio += nstxtc * (14 * 4 + nxtcatoms * 5.0); /* roughly 5 bytes per atom */
91 cio += nstlog * (nrener * 16 * 2.0); /* 16 bytes per energy term plus header */
92 /* t_energy contains doubles, but real is written to edr */
93 cio += (1.0 * nste) * nrener * 3 * sizeof(real);
95 if ((ir->efep != efepNO || ir->bSimTemp) && (ir->fepvals->nstdhdl > 0))
97 int ndh = ir->fepvals->n_lambda;
101 for (i = 0; i < efptNR; i++)
103 if (ir->fepvals->separate_dvdl[i])
109 if (ir->fepvals->separate_dhdl_file == esepdhdlfileYES)
111 nchars = 8 + ndhdl * 8 + ndh * 10; /* time data ~8 chars/entry, dH data ~10 chars/entry */
112 if (ir->expandedvals->elmcmove > elmcmoveNO)
114 nchars += 5; /* alchemical state */
117 if (ir->fepvals->edHdLPrintEnergy != edHdLPrintEnergyNO)
119 nchars += 12; /* energy for dhdl */
121 cio += div_nsteps(nsteps, ir->fepvals->nstdhdl) * nchars;
125 /* dH output to ener.edr: */
126 if (ir->fepvals->dh_hist_size <= 0)
128 int ndh_tot = ndh + ndhdl;
129 if (ir->expandedvals->elmcmove > elmcmoveNO)
133 if (ir->fepvals->edHdLPrintEnergy != edHdLPrintEnergyNO)
137 /* as data blocks: 1 real per dH point */
138 cio += div_nsteps(nsteps, ir->fepvals->nstdhdl) * ndh_tot * sizeof(real);
142 /* as histograms: dh_hist_size ints per histogram */
143 cio += div_nsteps(nsteps, ir->nstenergy) * sizeof(int) * ir->fepvals->dh_hist_size * ndh;
147 if (ir->pull != nullptr)
149 cio += div_nsteps(nsteps, ir->pull->nstxout) * 20; /* roughly 20 chars per line */
150 cio += div_nsteps(nsteps, ir->pull->nstfout) * 20; /* roughly 20 chars per line */
153 return cio * nrepl / (1024 * 1024);