Firefly and PC GAMESS-related discussion club

Learn how to ask questions correctly  
We are NATO-free zone

Re^5: Can we restart an improperly shut down calculation???

Alex Granovsky


In addition, the same way can be used to restart Raman activity
calculations. More precisely, one need to copy a first $vec
group from the punch file and a $vib group from ircdata to the
input file (do not forget to properly terminate $vib group by
$end directive); and add $guess guess=moread $end to the input.

Kind regards,
Alex Granovsky

On Mon May 20 '13 6:25pm, Alex Granovsky wrote
>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.


[ Previous ] [ Next ] [ Index ]           Mon May 20 '13 6:32pm
[ Reply ] [ Edit ] [ Delete ]           This message read 900 times