[DFTB-Plus-User] How to go on the terminated task

Jan M. Knaup Jan.Knaup at bccms.uni-bremen.de
Thu Mar 7 14:07:22 CET 2013

Dear chao,

for a MD run restarting is slightly more complicated:

You need to take the last geometry, but you also need to set the
velocities. For this, you need to cut the last 3 columns from the output
.xyz file (default name geo_end.xyz) and put them in the driver section of
the input file under the keyword "Velocities".

If you have set a temperature profile for a thermostat, you need to modify
this, by finding how many steps have been performed when the geometry was
last written and which was the current temperature at the time. Then you
must subtract the number of steps already performed from the step count of
the temperature profile and set the starting temperature to the last
trajectory temperature. However, if you were performing an exponential
profile, there is no way to exactly restart it.


Jan M. Knaup                      | Fon +49-(0)421-218-62351
Dipl. Phys. Dr. rer. nat.         | Fax +49-(0)421-218-62770
Universität Bremen - BCCMS        |
Am Fallturm 1                     | Jan.Knaup at bccms.uni-bremen.de
28359 Bremen                      | JanKnaup at gmail.com
Germany                           | www.bccms.uni-bremen.de

2013/3/7 jsxz <jsxzzhangchao at 126.com>

> Dear Bálint,
> Thank you very much for your assistence!
> I calculate the molecular dynamics by using the SCC-DFTB, but the
> task stopped because the power was closed unexpectedly.
> Now, I want to go on the unfinished task.
> According to your reply, I need to  take the final coordinates as input
> coordinates, and copy the charges.bin file
> to the new folder and set ReadInitialCharges = Yes, and then start a new
> run, all right?
> Any comment or suggestion is appreciated.
> Regards
>  chao
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> DFTB-Plus-User at dftb-plus.info
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