From: Branko (bdrakuli_at_chem.bg.ac.rs)
Date: Wed Aug 01 2012 - 10:13:29 CDT
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
colvarsTrajFrequency100
colvarsRestartFrequency 10000
analysison
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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