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Re^4: Can we restart an improperly shut down calculation???

Alex Granovsky

Dear Siddheshwar,

You can find information on how to restart hessian runs by exploring this thread:

Hope this helps.

Kind regards,
Alex Granovsky

On Mon May 20 '13 2:20am, Alex Granovsky wrote
>Dear Siddheshwar,

>One of the ways to restart geometry optimization run is to
>search output file for the geometry having the lowest energy,
>looking for strings like:

>          NSERCH=  NNN     ENERGY=    EEE

>Here NNN is a step number and EEE is an energy. The simplest way
>to do this is to use "grep" (under Linux) or "find" (under Windows)
>command line tools Note, grep is very useful and much more
>powerful tool. There are many ports of grep for Windows, so you
>can download and try one of them. There also exists a SUA
>(Subsystem for Unix Applications) subsystems for Windows which
>is available from Microsoft.

>Upon locating the geometry having the lowest energy,
>create a copy of your input file and replace initial
>coordinates by the coordinates that correspond to the
>lowest energy (these coordinates can be found in the output
>a bit above the string with the lowest energy data).

>Next, look at the punch file. It duplicates the most important
>parts of output and contains some additional information.
>For instance, it has a set formatted $vec groups that
>contains MOs at all geometry optimization points. Copy
>the $vec group corresponding to NSERCH with minimum energy
>to the new input file and use


 $guess guess=moread norb=nnnn $end

>You should replace nnnn by the actual number of MOs
>(you should provide at least all populated orbitals).

>That's basically all. I'll describe other ways of how to
>restart optimization jobs in my next posts and also explain
>how to restart hessian calculations.

>Hope this helps.

>Kind regards,
>Alex Granovsky
>On Thu May 16 '13 11:53am, Siddheshwar Chopra wrote
>>Dear Alex,
>>My jobs particularly involve geometry optimization, numerical hessian jobs, finding raman, using DFT, TDFT , mostly. Sir, I need to know the code which I have to add to my Restart i/p file, WHICH WOULD START THE CALCULATION FROM WHERE IT WAS CRASHED (OR STOPPED).. Please make me understand this well. I would be grateful if you could send me an i/p file or the commands..

>>On Wed May 15 '13 9:55pm, Alex Granovsky wrote
>>>It is rather straightforward to restart geometry optimization
>>>and numerical hessian jobs. Are these the types of jobs you
>>>are interested in? Please let us know.

>>>Several other types of jobs can be restarted as well but it is more tricky.

>>>A good solution would be to buy an UPS. It would also help protecting
>>>your hardware from damage due to power outages, electrical surges,  noise etc...

>>>Kind regards,
>>>Alex Granovsky
>>>On Wed May 15 '13 12:04pm, Siddheshwar Chopra wrote
>>>>Dear Sir,
>>>>Due to erratic power cuts or other reasons, it is becoming very difficult to restart any calculations everytime.. PLEASE TELL ME is there any way I can RESTART from the same, once the FIREFLY crashes due to such power issue?? It would be a great help appreciated in advance.


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