Alex Granovsky
gran@classic.chem.msu.su
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
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>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
>