From: Giacomo Fiorin (giacomo.fiorin_at_gmail.com)
Date: Wed Aug 01 2012 - 10:23:30 CDT
Hello Branko, did the previous job that ended normally write the files
<outputName>.coor, <outputName>.vel and <outputName>.xsc?
Most importantly, what were the values of outputName and restartName? If
they are different, so will the prefixes of the "output" and "restart"
state files for the colvars.
On Wed, Aug 1, 2012 at 11:13 AM, Branko <bdrakuli_at_chem.bg.ac.rs> wrote:
> Dear NAMD developers
>
> ****
>
> If there is no ‘state’ files for ABF calculation, and NAMD run ends by
> killing of job or similar, and if files ‘file.count.BAK’ and
> ‘file.grad.BAK’ exist, is it possible to restart ABF calculation. The
> colvars trajectory file exist, and in the output of simulation clearly
> state that ‘The restart output state file will be
> "file.restart.colvars.state".’
>
> Still there is no such a file.
>
> Simulation lasts ~ 44 ns, with
>
> colvarsTrajFrequency 100****
>
> colvarsRestartFrequency 10000****
>
> analysis on
>
> Also if restarting of ABF is possible from the instant state, should
> ‘colvarsTrajAppend’ be set to ‘on’.
>
> Backup files are the same as the file.count and file.grad
>
> Previous run, which ended normally, also did not write the colvars.state
> file.
>
> All obtained by NAMD_2.9_Linux-x86_64-ibverbs
>
> Thanks
>
> ****
>
> Branko
>
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