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Re: [ESPResSo-users] can not run dpd thermostat and tabulated interactio
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From: |
Floh . Ruehle |
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Subject: |
Re: [ESPResSo-users] can not run dpd thermostat and tabulated interaction |
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Date: |
Wed, 20 Nov 2013 06:33:13 +0100 |
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User-agent: |
Mozilla/5.0 (Macintosh; Intel Mac OS X 10.8; rv:24.0) Gecko/20100101 Thunderbird/24.1.0 |
Dear Zhicheng Guo,
> set box_len [expr pow($n_RDX/$density, 1/3)]
> setmd box_l $box_len $box_len $box_len
The output clearly says that the box length was set to 1, which is too
small. The reason here is basic TCL: If you put in (1/3) as the power,
TCL assumes integer values for its calculations, which results in 1 here.
Try in a TCL shell:
puts [ expr pow(1000/1.1, 1/3) ]
puts [ expr pow(1000/1.1, 1.0/3.0) ]
You will see the difference. Before you assume that the value of the
box_length is 38.157, try to listen to the error message and output what
you calculate in TCL.
Greetings,
Florian