Re: Fwd: TCL command "run" erratic

From: Aron Broom (broomsday_at_gmail.com)
Date: Sun Mar 16 2014 - 15:58:34 CDT

do you need the run command? Or could you just use timesteps?

On Sun, Mar 16, 2014 at 3:57 PM, Francesco Pietra <chiendarret_at_gmail.com>wrote:

> However, on next attempt, with same files, same problem as initially
> posted, with or without the ++verbose option.
> fp
>
> ---------- Forwarded message ----------
> From: Francesco Pietra <chiendarret_at_gmail.com>
> Date: Sun, Mar 16, 2014 at 8:48 PM
> Subject: Fwd: TCL command "run" erratic
> To: NAMD <namd-l_at_ks.uiuc.edu>
>
>
> Now, after a very large number of failed attempts by changing command, by
> adding the "++verbose" option to the command line, the requested number of
> steps were carried out
> fp
>
>
> ---------- Forwarded message ----------
> From: Francesco Pietra <chiendarret_at_gmail.com>
> Date: Sun, Mar 16, 2014 at 8:40 PM
> Subject: TCL command "run" erratic
> To: NAMD <namd-l_at_ks.uiuc.edu>
>
>
> Hellow:
> From time to time, with all my shared-mem computers, either CPU or
> CPU-GPU, and binary namd2.9, I am faced by erratic behavior of the "run"
> command. Here with a minimal CPU computer based on dual-opteron (for
> MacCammon acceleratedMD under Case GB conditions):
>
> ..........................................
> .........................................
> colvars: Collective variables module initialized.
> colvars:
> ----------------------------------------------------------------------
> Info: useSync: 1 useProxySync: 0
> Info: Startup phase 8 took 0.018353 s, 120.816 MB of memory in use
> Info: Startup phase 9 took 0.000530005 s, 120.816 MB of memory in use
> Info: Startup phase 10 took 0.000347972 s, 121.281 MB of memory in use
> Info: Finished startup at 0.119451 s, 121.281 MB of memory in use
>
> TCL: Running for 10000 steps
> francesco_at_tya64:~/tmp/accelMD$
>
> This also occurs with conf file that a few hours ago led to the "run"
> command behaving regularly.
>
> Any suggestion?
> Thanks
> francesco pietra
>
>
>

-- 
Aron Broom M.Sc
PhD Student
Department of Chemistry
University of Waterloo

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