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Unusual error in MECI optimization

Dmitry Morozov
dmitry.morozov@jyu.fi


Hi All,

I'm trying to find MECI between 3rd and 4th states of the system, but right after first CI unusual error appears:

    --------------------------------------------------
     ONE AND TWO PARTICLE DENSITY MATRIX COMPUTATION
           PROGRAM WRITTEN BY ALEX A. GRANOVSKY    
    --------------------------------------------------

Fatal error in DETDM2, error code =        -3

                        TIMING STATISTICS ON NODE 0:
CPU        TIME:   STEP =      0.03 ,  TOTAL =       19.7 SECONDS (    0.3 MIN)
WALL CLOCK TIME:   STEP =      0.03 ,  TOTAL =       15.4 SECONDS (    0.3 MIN)
CPU UTILIZATION:   STEP =    110.25° TOTAL =     128.12SCP>    10521710 WORDS OF    DYNAMIC MEMORY USED
EXECUTION OF FIREFLY TERMINATED ABNORMALLY AT 14:15:39 25-MAR-2014    

When I tried to use state averaging only over this two states (i.e. wstate(1)=0,0,1,1) this problem disappeared. But is there any chances to optimize MECI with wstate(1)=1,1,1,1?

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