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Re: Unusual error in MECI optimization

Alex Granovsky
gran@classic.chem.msu.su


Hi,

for multi-root CI optimization you need to add the following line
to your input:

 $mcaver multiw=.t. $end

As described in the Firefly's manual:

MULTIW is the flag that should be set for runs computing semi-
numerical SS gradients for SA-MCSCF for two states (i.e. states ISTATE
and JSTATE) when other states are present in the averaging procedure.
If not set, these runs will abort after performing some preliminary
setup. If only the states ISTATE and JSTATE are present in the MCSCF
averaging, this flag should not be used. Internally, this flag directs
Firefly to compute SS gradients for two states independently on each
other. When set to .FALSE., the SS gradient is computed only for state
ISTATE after which the gradient for state JSATET is computed based on
the averaged effective gradient and on the gradient of state ISTATE.
The second approach is approximately 5/3 times faster but is only
possible if there are no additional states in the state averaging.

Hope this helps.

Kind regards,
Alex Granovsky




On Tue Mar 25 '14 1:48pm, Dmitry Morozov wrote
----------------------------------------------
>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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