Firefly and PC GAMESS-related discussion club

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

Re^6: Can we restart an improperly shut down calculation???

Siddheshwar Chopra

Dear Prof. Alex,
Thank you for a detailed information. I have a doubt regarding the $VIB group...I checked the o/p file, PUNCH file and the IRCDATA file..All of them contain $VIB.. Whats the difference between all of them? Also when you told about searching for the string "NSERCH".. I get the lowest energy..But when I go to the PUNCH file, I don't see this lowest energy value there..Alll I have is the NSERCH value..Say NSERCH in the o/p file was "0", corresponding to the lowest energy.. So now in the PUNCH file, is it fine if I search for NSERCH=0? and the coordinates following it? ALSO, what is the difference between "FINAL ENERGY" and the ENERGY I see alongwith NSERCH=NNN ENERGY=EEE string?


On Mon May 20 '13 6:32pm, Alex Granovsky wrote

>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 ]           Tue May 21 '13 9:17am
[ Reply ] [ Edit ] [ Delete ]           This message read 1049 times