Hello:
I am using the following settings for output file:
dt = 0.002 ; Time-step (ps)
nsteps = 2500000000 ; Number of steps to run (0.002 * 500000
= 1 ns)
; Parameters controlling output writing
nstxout = 5000000 ; Write coordinates to output
.trr file every 2 ps
nstvout = 5000000 ; Write velocities to output
.trr file every 2 ps
nstfout = 0
nstxtcout = 50000
nstenergy = 500000 ; Write energies to output .edr file
every 2 ps
nstlog = 500000 ; Write output to .log file every 2 ps
and I obtained following warnings from grompp:
NOTE 2 [file md.mdp]:
This run will generate roughly 2791985478365075968 Mb of data
however, when I set
nstxout=0
nstvout=0
nstoout=0
I obtained following informations:
This run will generate roughly -9066 Mb of data
why it file size is negative? Moreover, my nstxout is very large, I
don't know why the file is so big and no matter how did I change
nstxout, nstvout, the files size doesn't change at all. it always claimed:
This run will generate roughly 2791985478365075968 Mb of data
thank you very much
Albert
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