I've got an issue when run next job:
title "cubane CCSD/sto-3g hessian"
memory 3000 mb
scratch_dir /mnt/scratch
geometry
symmetry C2v
H 2.05666470 -1.33213307 0.02407914
C 1.09615335 -0.79533448 -0.03911930
H 2.05666470 1.33213307 0.02407914
C 1.09615335 0.79533448 -0.03911930
H 0.00000000 -1.54000343 -2.07015649
C 0.00000000 -1.20256334 -1.02895254
H 0.00000000 1.54000343 -2.07015649
C 0.00000000 1.20256334 -1.02895254
H 0.00000000 -1.44960955 1.97883667
C 0.00000000 -0.78122663 1.10509614
H 0.00000000 1.44960955 1.97883667
C 0.00000000 0.78122663 1.10509614
H -2.05666470 -1.33213307 0.02407914
C -1.09615335 -0.79533448 -0.03911930
H -2.05666470 1.33213307 0.02407914
C -1.09615335 0.79533448 -0.03911930
end
basis spherical
H library sto-3g
C library sto-3g
end
scf
direct
end
tce
mkccsd
2emet 1
freeze atomic
end
mrccdata
root 1
nref 2
22222222222222222222222222220
22222222222222222222222222202
end
task tce freq
after first successful energy computation
Mk-MRCCSD (Hartrees) = -304.214919569704875
I've got the following:
MRCC tiling completed in 0.0 0.0
MA_verify_allocator_stuff: starting scan ...
stack block 'sorted MO coeffs', handle 126, address 0x721c7668:
current right signature 0 != proper right signature 1431655765
stack block '', handle 125, address 0x721ceee8:
current checksum 1914499648 != stored checksum 1914499739
stack block '', handle 125, address 0x721ceee8:
current right signature 0 != proper right signature 1431655765
several lines skiped.............
stack block '', handle 125, address 0x721ceee8:
current right signature 0 != proper right signature 1431655765
MA_verify_allocator_stuff: scan completed
------------------------------------------------------------------------
gacratblock: not enough local mem 0
Version of NWCHEM
Quote:
source = /opt/Nwchem-dev.revision26353-src.2014-10-22
nwchem branch = Development
nwchem revision = 26353
ga revision = 10508
Could anybody tell me why this input crashes ?
Thanks in advance.
Vladimir
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