[gmx-users] cannot determin precesion of .trn file

[David van der Spoel]

kinshuk at chem.iitb.ac.in wrote:
> Hi all,
> I have been trying to simulate octa-alanine peptide in a mixed solvents
> like as mentioned below on Cluster of 128 nodes.
> 1. water, Trifluoroethanol
> 2. water, Guanidium ion, Chloride ion
> 
> simulation was going on properly till 26 ns.I have extended simulation to
> 50 ns.simulation runs properly but when i started to analyze by
> ngmx -f *.trr -s *.tpr
> ngmx shows some parts of trajectory not completely & then it gets crash
> with the following message
> 
> 
> ******************************************************************************
> Program ngmx, VERSION 3.3.3
> Source code file: ../../../../src/gmxlib/trnio.c, line: 66
> 
> File input/output error:
> Can not determine precision of trn file
> ******************************************************************************
> 
> 
> And when i started to extend the simulation for more time with
> tpbconv -s x.tpr -f x.trr -o new.tpr -until 100000
> it wouldn't be able to generate new.tpr file for extended run.it pop-up
> the message as below...
> ***************************************************************************
> Program tpbconv, VERSION 3.3.3
> Source code file: ../../../../src/gmxlib/trnio.c, line: 66
> 
> File input/output error:
> Can not determine precision of trn file
> ****************************************************************************
>   Earlier i was not facing this problem for extending the simulation.I
> again started with fresh previous run i.e starting from 26 ns simulation
> runs and when it get stopped i tried both ngmx & tpbconv the same
> message have come but at different time steps.
> I am not getting what's happening.
> 
> I am waiting for positive response....

You probably have very positive energies.



> with warm Regard
> Kinshuk
> 
> 
> 
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-- 
David van der Spoel, Ph.D.
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205. Fax: +4618511755.
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se