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Re^3: XMCQDPT2 and optimization through a numerical gradient

sanya
sanya@photonics.ru


Your calculation has been bombed out due to time limit. The default TIMLIM (see $SYSTEM group in the manual) is 2 days, or 172800 seconds. The program calculated the time needed for the next step (NEXT POINT NEEDS=        83251.2 SECONDS) and found that the remaining time (172800.0 - 111001.7) seconds is insufficient. So, the program finished the calculation correctly with hessian, geometry, and vectors punched for restart. You will find these data in PUNCH (*.dat) file and use them for restart. Before you restart, increase TIMLIM in $SYSTEM, say, by a factor of 10.

I see one more problem in your calculation:

PARALLEL VERSION (UNIFIED) RUNNING IN SERIAL MODE USING SINGLE PROCESS

Did you try to run FireFly in parallel? it will accelerate your calculations substantially. You have 8 cores (max    # of   cores/package :   8) and it is natural to use them all. See manual how to run FireFly in parallel.

On Tue Dec 25 '12 10:47pm, Roman Kroik wrote
--------------------------------------------
>My calculation had finished not adequately. On the one side, Firefly reported me that "EXECUTION OF FIREFLY TERMINATED NORMALLY....", but, on the other side, in the .out-file I see the next message:
>
>
>"1     ***** FAILURE TO LOCATE STATIONARY POINT, NSERCH=    2 *****
> TOO LITTLE TIME TO DO ANOTHER POINT, TIME USED=       111001.7
> TIMLIM GIVEN=       172800.0 NEXT POINT NEEDS=        83251.2 SECONDS
>     UPDATED HESSIAN, GEOMETRY, AND VECTORS WILL BE PUNCHED FOR RESTART

>  35Q_MCSCF_XMCQDPT2_S0                                                          
> **** THE GEOMETRY SEARCH IS NOT CONVERGED! ****

> THE NEXT PREDICTED SET OF COORDINATES FOLLOWS.  THEIR
> ENERGY AND GRADIENT IS UNKNOWN.  YOU MAY PREFER TO RESTART
> WITH SOME OTHER COORDINATES THAN THESE.

> YOU SHOULD RESTART "OPTIMIZE" RUNS WITH THE COORDINATES
> WHOSE ENERGY IS LOWEST.  RESTART "SADPOINT" RUNS WITH THE
> COORDINATES WHOSE RMS GRADIENT IS SMALLEST.  THESE ARE NOT
> ALWAYS THE LAST POINT COMPUTED!".
>
>Please, help me to understand my mistake.

>I'm attaching the .out-file to a post.
>
>
>
>On Sat Dec 22 '12 3:22pm, Alex Granovsky wrote
>----------------------------------------------
>>Hi,

>>could you please attach the complete output as well?

>>Kind regards,
>>Alex Granovsky


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