Hi,
I am attempting a test VSCF calculation on water, with the input deck
start waterVSCF
SCRATCH_DIR /scratch/cchang/waterVSCF
MEMORY total 6000 MB
TITLE "Test calculations on water VSCF"
geometry units angstroms
H 0.27474509 0.66177957 2.98342420
O 0.06937180 -0.00529909 2.29633233
H -0.65124955 -0.61630033 2.56720426
end
charge 0
basis "ao basis"
* library ahlrichs_vtz
end
dft
xc b3lyp
vectors output H2O.movecs
iterations 999
grid fine
end
driver
tight
maxiter 100
xyz optimization
end
task dft optimize
task dft frequencies
vscf
coupling pair
iexcite 1
end
task dft vscf
The job fails at the VSCF, with associated messages:
...
13
>End of File
37:37:cphf_solve2:SCF residual greater than 1d-2:: -1
...
(rank:53 hostname:n1066 pid:53268):ARMCI DASSERT fail. ../../ga-5-2/armci/src/common/armci.c:ARMCI_Error():208 cond:0
...
cphf_solve2:SCF residual greater than 1d-2 0
------------------------------------------------------------------------
This error has not yet been assigned to a category
------------------------------------------------------------------------
It looks like the End of File messages are error messages from elio.c ; I see there that there are some "ifdef USE_LUSTRE" statements, but there doesn't seem to be any mechanism built in to define this. Since I am running from a Lustre filesystem, could this lead to problems with something not being found? Could this be the root cause of the job abort? If not, what could be the problem?
Thanks
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