Dmitry Morozov
dmitry.morozov@jyu.fi
I'm trying to find MECI between 3rd and 4th states of the system, but right after first CI unusual error appears:
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ONE AND TWO PARTICLE DENSITY MATRIX COMPUTATION
PROGRAM WRITTEN BY ALEX A. GRANOVSKY
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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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