From: Jérôme Hénin (jhenin_at_ifr88.cnrs-mrs.fr)
Date: Wed Aug 01 2012 - 11:20:23 CDT
Hi Branko,
You can tell ABF to read the .grad and .count files at startup, with
the inputPrefix parameter.
Cheers,
Jerome
On 1 August 2012 17:23, Giacomo Fiorin <giacomo.fiorin_at_gmail.com> wrote:
> 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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