Just starting to learn NWChem and encountered a problem with NWChem job termination right after processing the information on basis set (see below). I suspect there might a problem with memory handling, but not sure about that. Here is the end of the output file:
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Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C ATZP 15 56 6s4p3d2f
H ATZP 9 25 4s3p2d
Sn AQZP 35 201 11s9p6d4f3g2h
Summary of allocated global arrays
No active global arrays
GA Statistics for process 0
------------------------------
create destroy get put acc scatter gather read&inc
calls: 0 0 0 0 0 0 0 0
number of processes/call 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
bytes total: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 0 bytes
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:
allocation statistics:
heap stack
---- -----
current number of blocks 0 0
maximum number of blocks 1 6
current total bytes 0 0
maximum total bytes 80096 196472
maximum total K-bytes 81 197
maximum total M-bytes 1 1
CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:
The input file is following:
echo
title "SnMe4"
start SnMe4
memory 2 gb
charge 0
geometry
symmetry td
... atomic coordinates...
end
basis
C library ATZP file ./Basis/
H library ATZP file ./Basis/
Sn library AQZP file ./Basis/
end
dft
direct
xc becke97-2
iterations 400
end
property
nbofile
giao
end
I would appreciate any help with figuring out the problem.
Thank you.
Sergei
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