BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES

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Clicked A Few Times
Threads 5
Posts 7
Hello

I am using Nwchem software and trying to optimize the energy for a system containg 69 atoms.

But my job terminates after giving following error:

  Non-variational initial energy
------------------------------

Total energy =            NaN
1-e energy = NaN
2-e energy = NaN
HOMO = -82.326221
LUMO = -82.303736

  Time after variat. SCF:    229.0
Time prior to 1st pass: 229.2

Grid_pts file          = ./zno_h2o.gridpts.00
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 55 Max. recs in file = 63328179

PeIGS error from dstebz 4 ...trying dsterf 

=========================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= EXIT CODE: 139
= CLEANING UP REMAINING PROCESSES
= YOU CAN IGNORE THE BELOW CLEANUP MESSAGES
=========================================================================
APPLICATION TERMINATED WITH THE EXIT STRING: Segmentation fault (signal 11)

I cannot get the problem. kindly help me to solve this


Thank you

Forum Vet
Threads 10
Posts 1632
Your job has numerical problems from the beginning (Not A Number result).
This might be due to installation problems and/or bugs.

Please post your complete input file

Clicked A Few Times
Threads 5
Posts 7
Dear Edoapara, thanx for your reply . Here i am posting my full input:

echo
start zno_h2o

title "zno_h2o"

charge 0

memory total 1000 heap 300 stack 300 global 400 mb
geometry units angstroms print xyz noautosym noautoz nocenter

O 2.59996 0.79010 1.47361
Zn -0.30698 -1.40619 2.57891
Zn 0.03219 2.93293 -0.34570
O -2.88129 0.77213 0.81150
Zn 1.08475 1.47644 2.31622
O -0.36900 0.39876 3.04303
O -0.18901 2.70111 1.49126
Zn -1.61476 1.46766 1.99016
Zn 2.51498 -1.11649 1.07270
O 1.20262 -2.27975 1.70649
Zn 2.69100 1.13361 -0.44391
O -1.55971 -2.28887 1.37284
O 1.55971 2.28887 -1.37284
Zn -2.69100 -1.13361 0.44391
O -1.20262 2.27975 -1.70649
Zn -2.51498 1.11649 -1.07270
O 2.88129 -0.77213 -0.81150
Zn -0.03219 -2.93293 0.34570
Zn 0.30698 1.40619 -2.57891
O -2.59996 -0.79010 -1.47361
Zn 1.61476 -1.46766 -1.99016
O 0.18901 -2.70111 -1.49126
O 0.36900 -0.39876 -3.04303
Zn -1.08475 -1.47644 -2.31622
N -1.49268 6.18028 -2.22058
C -0.63517 7.00360 -1.36602
C 0.38099 6.13061 -0.60188
C -1.49675 7.80287 -0.35219
C -2.43826 8.80782 -1.03260
C -3.36365 9.53133 -0.03932
C -4.30298 10.53793 -0.71979
N -5.16888 11.19509 0.26108
O 0.15230 4.90862 -0.42595
H -1.74683 5.31543 -1.74640
H -1.07902 5.97108 -3.12431
H -0.10648 7.71489 -2.01244
H -0.84351 8.32378 0.36277
H -2.08342 7.07798 0.22994
H -3.03080 8.26609 -1.77948
H -1.83909 9.55074 -1.58395
H -2.75711 10.06029 0.71425
H -3.97724 8.80539 0.50957
H -4.94672 10.00227 -1.42912
H -3.69391 11.24288 -1.32162
H -5.96335 11.69221 -0.12158
H -4.68218 11.73413 0.96809
N 5.24700 11.87603 -2.15394
C 5.91969 11.22640 -1.03787
C 7.44018 11.27351 -1.16682
O 8.06879 10.91682 0.00867
C 5.45467 9.75273 -0.88682
C 3.95803 9.64654 -0.55737
C 3.45960 8.19151 -0.51599
C 1.96694 8.09791 -0.15642
N 1.51221 6.70632 -0.08528
O 8.06927 11.57026 -2.18573
H 5.55750 11.53931 -3.06055
H 5.26252 12.88931 -2.12044
H 5.65801 11.75865 -0.11528
H 9.04474 10.93170 -0.10362
H 6.05381 9.27049 -0.10511
H 5.66681 9.22523 -1.82888
H 3.39692 10.21989 -1.30503
H 3.76916 10.12628 0.41550
H 4.04495 7.61902 0.22003
H 3.62126 7.70878 -1.48941
H 1.37733 8.62806 -0.90856
H 1.78792 8.60608 0.80349
H 2.08919 6.06386 0.44656
end

basis
Zn library 6-31g
O library 6-31g
H library 6-31g
C library 6-31g
N library 6-31g
O library 6-31g
end

dft
mult 1
xc b3lyp
convergence energy 1e-6
maxiter 500
semidirect memsize 0 filesize 10000
end

driver
maxiter 1000
xyz test
end
task dft optimize



thank you

Forum Vet
Threads 10
Posts 1632
The problem with this input file is that the basis set for the oxygen atom is repeated twice, therefore you end up with a duplication of functions on the oxygen atoms.
You might want to use the "*" option to input basis set to avoid this kind of problems, e.g.

basis
 * library 6-31g
end 


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