Firefly and PC GAMESS-related discussion club


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



Re^5: Error: Fatal spin purity violation!

Alex Granovsky
gran@classic.chem.msu.su


Dear Pavlo,

This can be quite a meaningful message, not just an artifact of some errors.

To check this, I need your input file and the complete output file.

All the best,
Alex





On Thu Jan 9 '14 6:30am, Pavlo Solntsev wrote
---------------------------------------------
>Alex,

>I am using the latest version of FF and spin violation still here. SS-CASSCF/Aldet (pures=.t.) I may provide an additional information if needed. I am using  Firefly version 8.0.1, build number 8540  
>iMPI over 12 CPUS.
>
>
>
> ..... DONE WITH CASSCF ORBITAL UPDATE .....

>                         TIMING STATISTICS ON NODE 0:
> CPU        TIME:   STEP =    201.47 ,  TOTAL =     1576.1 SECONDS (   26.3 MIN)
> WALL CLOCK TIME:   STEP =    200.21 ,  TOTAL =     1578.8 SECONDS (   26.3 MIN)
> CPU UTILIZATION:   STEP =    100.63%,  TOTAL =      99.83%

> ITER    TOTAL ENERGY          DEL(E)    LAG.ASYMM.  SQCDF  MICIT   DAMP
>   1   -4957.029816886   -4957.029816886  0.061125 8.769E-02  3   0.0000
> Fatal:  spin purity violation!

> ADDRESS 0xEFDB6C76 HAS INITIATED PROGRAM ABORT BECAUSE OF FATAL ERROR(S)

>                         TIMING STATISTICS ON NODE 0:
> CPU        TIME:   STEP =   1361.78 ,  TOTAL =     2937.9 SECONDS (   49.0 MIN)
> WALL CLOCK TIME:   STEP =   1362.04 ,  TOTAL =     2940.8 SECONDS (   49.0 MIN)
> CPU UTILIZATION:   STEP =     99.98%,  TOTAL =      99.90%

>   178835094 WORDS OF    DYNAMIC MEMORY USED
>     8279020 BYTES OF    HEAP MEMORY    USED,      210622 BYTES REMAIN IN USE
> EXECUTION OF FIREFLY TERMINATED ABNORMALLY AT 20:07:35  8-JAN-2014    
>


[ Previous ] [ Next ] [ Index ]           Thu Jan 9 '14 3:48pm
[ Reply ] [ Edit ] [ Delete ]           This message read 548 times