Re: config files no longer working after software 'upgrades'

From: Peter Freddolino (petefred_at_ks.uiuc.edu)
Date: Tue Sep 16 2008 - 19:39:07 CDT

It sounds like the new build of namd after the last upgrade doesn't have
tcl compiled in. Do you know how it was built, and can you get them to
rebuild it with tcl (and probably fftw also)?
Best,
Peter

Irene Newhouse wrote:
> I'm running on a Dell Power Edge linux cluster, & I've had some disconcerting experiences. For example, about 18 months ago, I found an ingenious code segment on http://www.ks.uiuc.edu/~villa/restart which made your restart config file read the last time step from the previous run.
>
> It looked like this:
> #set up to get firsttimestep
> ########################################################
> proc get_first_ts { xscfile } {
> set fd [open mono2i_mp.xsc r] gets $fd gets $fd gets $fd line set ts [lindex $line 0] close $fd return $ts} set firstts [get_first_ts mono2i_mp.xsc]
> ########################################################
>
> It worked like a charm for about 6 months, then, after a software upgrade, it crashed. I ended up ripping it out of all my config files & entering the last time step manually into every restart.
>
> I was also using the set command to assign name prefixes to input & output files. Today, I tried to run using a config file that worked 9 months ago, and it crashed badly. [There was a major software 'upgrade' in June]. The NAMD output file informed me that my config file contained 2 invalid parameters, set and minimize & it had therefore aborted. I got rid of the set command by manually entering the input & output file names, but I can't get around minimize, because that's what I have to do!
>
> Has anybody seen something like this before & what on earth do you do about it? What causes these problems? I really, really dislike giving up conveniences to software 'upgrades'!!
>
> Thanks!
> Irene Newhouse
> _________________________________________________________________
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