I'm using gromacs-3.3.3 and here is the parameter
..
..
nstxout = 500
nstvout = 1000
nstfout = 0
nstlist = 100
nstlog = 100
nstenergy = 10
nstxtcout = 500
..
..
for writing trajectories in .mdp file and what is check point file and
-cpi file.cpt ...
i did not get u.... :(
On Tue, 20 Apr 2010 22:20:35 +0530, XAvier Periole <x.peri...@rug.nl>
wrote:
>tpbconv -s md.tpr -f md_traj.chk.trr -o md_01.tpr -until 1000
this shows last step before crashing and starts from there until 1000
then
>mdrun -s md_01.tpr -o md_traj_01.trr -c minim_water.gro -g md.log -
e minim_ener_01.edr
Nothing seem particularly wrong! May be you write your trajectory file
too often! Did the original the indicated the same amount of data to be
written?
which version of gmx you are using? actually using the check point
file is relatively easy (-cpi fie.cpt to add to mdrun) and does all
the work for you!
On Tue, Apr 20, 2010 at 7:50 PM, XAvier Periole <x.peri...@rug.nl>
wrote:
On Apr 20, 2010, at 9:14 AM, Bharath.K wrote:
Hello all....
i got a system crash at some steps..
after creating the new .trr file using command tpbconv
trr file with tpbconv? you mean tpr?
and running MDS
what is MDS?
by mdrun command the approximate finishing time is not showing.....
and also a warning is showing as
WARNING: this run may generate approximately 4583292 Mb of data....
That is a bit enormous
is there any changes that i should do while giving the command and
can i continue with this warning.....
Which exact command did you use?
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