[gmx-users] Fatal error: Could not find frame with time

[Mark Abraham]

On Tue, Jan 29, 2013 at 8:24 AM, Devika N T <deviinfoz.an at gmail.com> wrote:

> *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 1000
> -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 GROMACS
> website at http://www.gromacs.org/Documentation/Errors


You're doing things the hard way - check out
http://www.gromacs.org/Documentation/How-tos/Extending_Simulationsregarding
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.

Mark