Dear NWChem users and Developers!
As discussed in another topic I had problem running single point CCSD(T) calculations in the TCE module to obtain electric dipole moment and polarizability. Now the the speed of the calculations is increased by using the last stated idea by Bert in the job script and solving a compilation problem. Unfortunately, I try to do exactly the same calculations but do an geometry optimisation instead of only a single point calculation when this odd error occurs
CC-T/L Amplitude update : 5-th order DIIS
I/O scheme : Global Array Library
68:find_regions: failed to locate shared region: 0
The input looks like this
start Si8_I_CC_Opt
memory stack 1200 mb heap 100 mb global 600 mb
geometry units angstroms
Si -2.74767075 0.73324449 0.00000000
Si -0.54032607 1.28149953 0.00000000
Si -1.25560423 -0.59990314 -1.43480602
symmetry C2h
end
basis spherical
si library 6-311g**
end
tce
freeze core
ccsd(t)
io ga
2eorb
2emet 3
tilesize 15
end
task tce optimize
I guess the program is not able to find temporary files but I do not know how to avoid this problem. Does someone has ideas or suggestions?
Best wishes
Sven
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