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HESSIAN CALCULATION

Lucas
lucassousamadureira@gmail.com


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 THIS VERSION OF FIREFLY IS PROBABLY OUTDATED!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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