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
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