[gmx-users] why i cannot the long time md run
xiaoyi li
xiaoyi at xray.bmc.uu.se
Wed Sep 3 18:40:02 CEST 2003
To whom it concerns,
I am trying to run a long time MD simulation on a complicated system
composed of two axt molecules and two proteins with Gromacs. I set
nstxtcout=100
nstxout=5000
nstvout=5000
dt=0.002
nsteps=500000
nstlog=200
in the .mdp file to get the 1000ps result. But the real output result is
only 110s. The size of the output file are:
.log 2147483647
.trr 13120992
.tpr 6588032
Is it because of the size limit of the output file? what's the size
limit of all the output files? what should i do then? If not, why I
cannot get the right long time run?
Thanks in advance,
--
xiaoyi li <xiaoyi at xray.bmc.uu.se>
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