Floating Point Exception using shared file IO with TCE

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Forum Vet

5:08:42 PM PDT - Wed, Jul 23rd 2014

Are the disk based IO schemes currently unsupported?

Yes, it's fair to say that disk based IO scheme are not really maintained.
Please use the default GA based algorithm.
If you download the latest dev tarball, use three processes and the following input file,
the calculation should be affordable.
Cheers, Edo

start dccsinglet

echo

memory stack 1000 mb heap 200 mb global 1600 mb  

charge 0

geometry units angstroms
   C       -0.13183        0.72345       -0.07866
  Cl       -1.15973       -0.55669       -0.69209
  Cl        1.24554        0.01838        0.74329
  symmetry c1
end

basis spherical
  * library aug-cc-pvtz
end

scf
direct
  singlet
#  uhf
vectors input dccsinglet.movecs
end

tce
#  io sf
2eorb
2emet 15
attilesize 16
tilesize 16

  ccsd
end

task tce energy