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Re^4: Error: Fatal spin purity violation!

Pavlo Solntsev
pavlo.solntsev@gmail.com


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    


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