When I run the input file I have this error as follows,
OPTIMIZATION ABORTED.
-- GRADIENT OUT OF RANGE
-- MAXIMUM ALLOWED FORCE (FMAXT) = 10.000
EXECUTION OF GAMESS TERMINATED -ABNORMALLY- AT Thu Dec 3 14:43:51 2015
5029264 WORDS OF DYNAMIC MEMORY USED
CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 2248.1 ( 37.5 MIN)
TOTAL WALL CLOCK TIME= 2267.0 SECONDS, CPU UTILIZATION IS 99.17%
DDI Process 0: error code 911
ddikick.x: application process 0 quit unexpectedly.
ddikick.x: Fatal error detected.
The error is most likely to be in the application, so check for
input errors, disk space, memory needs, application bugs, etc.
ddikick.x will now clean up all processes, and exit...
DDI Process 1: terminated upon request.
DDI Process 3: terminated upon request.
ddikick.x: Sending kill signal to DDI processes.
ddikick.x: Execution terminated due to error(s).
unset echo
I checked the input file as well and re optimized it but problem as the same.Please help.I will be a great help.I attached the input file as well .
I'm also not that familiar with gamess, but it looks like your starting geometry is very far from optimal one. Gamess tries to change the geometry (is it after the first step?) and the change is so huge, it dies.
I would take a second look at the input structure and make sure it makes sense from chemical point of view as well as has standard lenghts of bonds / value of angles and so on.
Bartosz Trzaskowski and Amy J. Austin ,I really appreciate yours' focus kept on me with in a short while .I am going to look at it.I will probably let you know Amy J. Austin as u ask to do.
Regards...,
I really appreciate your endeavor Amy and you are welcomed.I tried with increasing the MWORDS and decreasing the number of steps.How ever problem is the same. Changing the bond length and calculation the absolute energy is my concern here.
There are so many atoms freezing each and every and do the optimization then hard Amy.I am trying with Z matrix but unfortunately input file error as ERROR *** ATTEMPTING A BOGUS READ OF A DAF RECORD.
Regards,,,,,,
Iresh.
Check gradient components in your output file for the ones exceeding the threshold. They will be given in a form of XYZ components assigned to each atom. To reduce them simply shift atoms with respect to X, Y, or Z axes and restart optimization. Also, check the order of atoms in the $ECP group and $DATA group. The order MUST be the same, otherwise the gradient will not be computed properly and you'll be given an error that MAXIMUM ALLOWED FORCE exceeds the threshold.
hi.. I am also getting the similar error message. Could you tell me what did you do to correct this error?
I have observed same error.
Part of my output is here, Any ideas?
Trying to calculate EDA
ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
----------------------------------------------------------------------------------------------
26 25 -793.7539477982 -0.0000000001 0.000008303 0.000002757
27 26 -793.7539477983 -0.0000000001 0.000005583 0.000000963
28 27 -793.7539477983 -0.0000000000 0.000003564 0.000000781
29 28 -793.7539477983 -0.0000000000 0.000006120 0.000000630
30 29 -793.7539477983 -0.0000000000 0.000005065 0.000000345
SCF IS UNCONVERGED, TOO MANY ITERATIONS
TIME TO FORM FOCK OPERATORS= 23.6 SECONDS ( 0.8 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS= 0.7 SECONDS ( 0.0 SEC/ITER)
FINAL UHF ENERGY IS 0.0000000000 AFTER 30 ITERATIONS
--------------------
SPIN SZ = 0.500
S-SQUARED = 0.764
--------------------
...... END OF UHF CALCULATION ......
CPU 0: STEP CPU TIME= 24.46 TOTAL CPU TIME= 272.7 ( 4.5 MIN)
TOTAL WALL CLOCK TIME= 276.8 SECONDS, CPU UTILIZATION IS 98.53%
SCF DID NOT CONVERGE...NO MPLEVL=2 CALCULATION
EXECUTION OF GAMESS TERMINATED -ABNORMALLY- AT Thu Nov 14 13:08:57 2019
8171045 WORDS OF DYNAMIC MEMORY USED
Any help Bartosz Trzaskowski Aleksandr O. Lykhin Ananda Pissay Iresh Gallindawatte
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