[gmx-users] negative steps from tpbconv

[Jesper Sørensen]

Hi Xavier,

 

That worked, thanks
 Would it also work if I just gave the old state.cpt
file to mdrun?

 

Jesper

 

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

 

 

Hi Jesper,

 

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 ...

 

XAvier.

 

On Feb 24, 2011, at 11:50 AM, Jesper Sørensen wrote:





Hi,

 

I am trying to extend the run time in tpr file to include more steps using
tpbconv


This has worked well for a while, but now I get two errors


One is that it writes “now -2074660000 steps”, which doesn’t 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
../T305/512DPPC_9728W_305K_625ns.trr...

 

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

 

Best regards,

Jesper

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