On 4/28/13 8:04 AM, Albert wrote:
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
This looks like a pretty clear bug to me, especially the negative file size,
which cannot possibly make sense. What version of Gromacs is this?
-Justin
--
========================================
Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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