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Re: HESSIAN CALCULATION

FF admin
firefly@classic.chem.msu.su


Dear Lucas,
you need to increase the amount of memory in your $SYSTEM group.


On Thu May 27 '21 0:39am, Lucas wrote
-------------------------------------
>Dears Firefly Users,
>After a constrained optimization of a complex structure which contains 157 atoms, the hessian have not been calculated.

>The feedback in outuput is:
>     ------------------------------
>     CPHF RESPONSE SOLUTION OPTIONS
>     ------------------------------
>     POLAR  =       F     NWORD  =       0
>     MXCPIT =      50     CPTOL  =0.10E-04

>     ---------------------------------------------
>     1ST AND 2ND INTEGRAL DERIVATIVE CONTRIBUTIONS
>     ---------------------------------------------
>IN STVDD, NEED,NGOT=   126315593   100000000

> ADDRESS 0x0057816D HAS INITIATED PROGRAM ABORT BECAUSE OF FATAL ERROR(S)

>                         TIMING STATISTICS ON RANK 0:
> CPU        TIME:   STEP =      1.20 ,  TOTAL =      404.7 SECONDS (    6.7 MIN)
> WALL CLOCK TIME:   STEP =      1.21 ,  TOTAL =      405.3 SECONDS (    6.8 MIN)
> CPU UTILIZATION:   STEP =     99.46° TOTAL =      99.87SCP>    18207044 WORDS OF    DYNAMIC MEMORY USED
>    26856049 BYTES OF    HEAP MEMORY    USED,      101335 BYTES REMAIN IN USE

> WARNING! THIS VERSION OF FIREFLY IS PROBABLY OUTDATED!
> PLEASE CHECK FIREFLY HOMEPAGE FOR INFORMATION ON UPDATES!

> EXECUTION OF FIREFLY TERMINATED ABNORMALLY AT 13:35:18 26-MAY-2021  

>How can I fix this error?
>Best Regards,
>Lucas

>


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