[gmx-users] negative steps from tpbconv
lists at jsx.dk
Thu Feb 24 12:43:18 CET 2011
That worked, thanks
Would it also work if I just gave the old state.cpt
file to mdrun?
From: gmx-users-bounces at gromacs.org [mailto:gmx-users-bounces at gromacs.org]
On Behalf Of XAvier Periole
Sent: 24. februar 2011 12:19
To: Discussion list for GROMACS users
Subject: Re: [gmx-users] negative steps from tpbconv
This occurs when you ask for a number of steps that exceed the
the size of an integer! I got the same problem recently ...
The only solution I found was to make a new mdp file where t0
is the old time and asking for the extension you need ... you can
give trr and edr files to grompp so the tpr file is a continuation of
earlier one ...
On Feb 24, 2011, at 11:50 AM, Jesper Sørensen wrote:
I am trying to extend the run time in tpr file to include more steps using
This has worked well for a while, but now I get two errors
One is that it writes now -2074660000 steps, which doesnt make sense
why is this number negative
Also, You've simulated long enough. Not writing tpr file
If I extend the simulation using the nsteps flag, then it will write the
tpr file, but still comes up with negative numbers whens starting mdrun with
the file, which mdrun does not exactly like.
Output is a s follows:
READING COORDS, VELS AND BOX FROM TRAJECTORY
trn version: GMX_trn_file (single precision)
Read trr frame 4166: step 2124660000 time 53116500.000
Using frame of step 2124660000 time 5.31165e+07
Extending remaining runtime of by 625000 ps (now -2074660000 steps)
You've simulated long enough. Not writing tpr file
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