On Mon, Sep 27, 2010, Yu, Bingwu wrote:
>
> I need to run a 1 us amber simulation. To avoid possible problem during
> the runs, I decide to run one 200 ms experiment first then restart it
> with another 200 ms. The 1st simulation is done. But I can not start the
> 2nd 200 ms as a restart experiment.
>
> lib-4190 : UNRECOVERABLE library error
> Unable to find error message (check NLSPATH, file lib.cat<http://lib.cat>)
Check for '***' in your restart file from the first run. Asking for 100
million time steps in a single run is a very long run.
[Howabout if I offer an official "gold star" to the developer who first takes
a stab at the long-standing "unformatted restart" problem? No other
inducement seems to work....]
> ntwx = 500, ntpr = 500,
^^^^^^^
Do you need coordinates every picosecond? This means you will have 200,000
snapshots just in 1/5 of your run, a million snapshots if you ever get to 1us.
It may be unreasonable to expect to get any real information from so much
data.
> ntp = 1, taup = 0.1, comp = 44.6, pres0 = 1.0,
^^^^^^^^^^^
This is very small; consider values at least an order of magnitude larger.
See p. 32 of the Users' Manual.
....dac
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Received on Mon Sep 27 2010 - 11:30:10 PDT
