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40 #include "compute_io.h"
45 #include "gromacs/mdtypes/inputrec.h"
46 #include "gromacs/mdtypes/md_enums.h"
47 #include "gromacs/mdtypes/pull_params.h"
48 #include "gromacs/topology/topology.h"
50 static int div_nsteps(int nsteps
, int nst
)
54 return (1 + nsteps
+ nst
- 1) / nst
;
62 double compute_io(const t_inputrec
* ir
, int natoms
, const SimulationGroups
& groups
, int nrener
, int nrepl
)
65 int nsteps
= ir
->nsteps
;
67 int nstx
, nstv
, nstf
, nste
, nstlog
, nstxtc
;
70 nstx
= div_nsteps(nsteps
, ir
->nstxout
);
71 nstv
= div_nsteps(nsteps
, ir
->nstvout
);
72 nstf
= div_nsteps(nsteps
, ir
->nstfout
);
73 nstxtc
= div_nsteps(nsteps
, ir
->nstxout_compressed
);
74 if (ir
->nstxout_compressed
> 0)
76 for (int i
= 0; i
< natoms
; i
++)
78 if (groups
.groupNumbers
[SimulationAtomGroupType::CompressedPositionOutput
].empty()
79 || groups
.groupNumbers
[SimulationAtomGroupType::CompressedPositionOutput
][i
] == 0)
85 nstlog
= div_nsteps(nsteps
, ir
->nstlog
);
86 /* We add 2 for the header */
87 nste
= div_nsteps(2 + nsteps
, ir
->nstenergy
);
90 cio
+= (nstx
+ nstf
+ nstv
) * sizeof(real
) * (3.0 * natoms
);
91 cio
+= nstxtc
* (14 * 4 + nxtcatoms
* 5.0); /* roughly 5 bytes per atom */
92 cio
+= nstlog
* (nrener
* 16 * 2.0); /* 16 bytes per energy term plus header */
93 /* t_energy contains doubles, but real is written to edr */
94 cio
+= (1.0 * nste
) * nrener
* 3 * sizeof(real
);
96 if ((ir
->efep
!= efepNO
|| ir
->bSimTemp
) && (ir
->fepvals
->nstdhdl
> 0))
98 int ndh
= ir
->fepvals
->n_lambda
;
102 for (i
= 0; i
< efptNR
; i
++)
104 if (ir
->fepvals
->separate_dvdl
[i
])
110 if (ir
->fepvals
->separate_dhdl_file
== esepdhdlfileYES
)
112 nchars
= 8 + ndhdl
* 8 + ndh
* 10; /* time data ~8 chars/entry, dH data ~10 chars/entry */
113 if (ir
->expandedvals
->elmcmove
> elmcmoveNO
)
115 nchars
+= 5; /* alchemical state */
118 if (ir
->fepvals
->edHdLPrintEnergy
!= edHdLPrintEnergyNO
)
120 nchars
+= 12; /* energy for dhdl */
122 cio
+= div_nsteps(nsteps
, ir
->fepvals
->nstdhdl
) * nchars
;
126 /* dH output to ener.edr: */
127 if (ir
->fepvals
->dh_hist_size
<= 0)
129 int ndh_tot
= ndh
+ ndhdl
;
130 if (ir
->expandedvals
->elmcmove
> elmcmoveNO
)
134 if (ir
->fepvals
->edHdLPrintEnergy
!= edHdLPrintEnergyNO
)
138 /* as data blocks: 1 real per dH point */
139 cio
+= div_nsteps(nsteps
, ir
->fepvals
->nstdhdl
) * ndh_tot
* sizeof(real
);
143 /* as histograms: dh_hist_size ints per histogram */
144 cio
+= div_nsteps(nsteps
, ir
->nstenergy
) * sizeof(int) * ir
->fepvals
->dh_hist_size
* ndh
;
148 if (ir
->pull
!= nullptr)
150 cio
+= div_nsteps(nsteps
, ir
->pull
->nstxout
) * 20; /* roughly 20 chars per line */
151 cio
+= div_nsteps(nsteps
, ir
->pull
->nstfout
) * 20; /* roughly 20 chars per line */
154 return cio
* nrepl
/ (1024 * 1024);