[gmx-users] Fatal error: Could not find frame with time
Devika N T
deviinfoz.an at gmail.com
Tue Jan 29 11:02:00 CET 2013
thank u Mark
On Tue, Jan 29, 2013 at 1:43 PM, Mark Abraham <mark.j.abraham at gmail.com>wrote:
> On Tue, Jan 29, 2013 at 8:24 AM, Devika N T <deviinfoz.an at gmail.com>
> > *Hi All
> > *
> > *I have completed 2ns simulation and I was extending my simu**lation for
> > 1ns.
> > *
> > *
> > Command _ Given _for_extension:*
> > tpbconv -s Ca_CaM_2ns.tpr -f Ca_CaM_2ns.trr -e Ca_CaM_2ns.edr -extend
> > -o Ca_CaM_3ns.tpr
> > *Error_message_Displayed*
> > Using frame of step 0 time 0
> > Opened Ca_CaM_2ns.edr as single precision energy file
> > Last energy frame read 5000 time 2000.000
> > -------------------------------------------------------
> > Program tpbconv, VERSION 4.5.5
> > Source code file: /build/buildd/gromacs-4.5.5/src/gmxlib/enxio.c, line:
> > 1100
> > Fatal error:
> > Could not find frame with time 0.000000 in 'Ca_CaM_2ns.edr'
> > For more information and tips for troubleshooting, please check the
> > website at http://www.gromacs.org/Documentation/Errors
> You're doing things the hard way - check out
> using checkpoint files.
> On your actual message, you've somehow supplied an energy file and a
> trajectory file that contains sets of frames that do not match. tpbconv
> needs positions, velocities and energies saved *at the same time* to
> construct a new starting point. It seeks the latest such time, but it
> didn't find one in your case.
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