sanya
sanya@photonics.ru
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