hi
i'm relativly new to NWchem and trying to run some test jobs in which +1 and -1 charges are tried to constrain on nitrogen molecules. the input file is
geometry noautosym
N -0.55133256 -3.96182185 0.00000000
N 0.55133256 -3.96182185 -0.00000000
N -0.55133256 3.96182185 -0.00000000
N 0.55133256 3.96182185 0.00000000
end
basis
* library 6-31g
end
dft
xc b3lyp
convergence nolevelshifting
odft
MULT 3
iterations 2000
cdft 1 2 charge 1.0
cdft 3 4 charge -1.0
end
set dft:cdft_maxiter 20000
task dft optimize
but the calculation ended with an error message as follows
.
Grid_pts file = ./tryN2.gridpts.0
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 32 Max. recs in file = 2769792
------------------------------------------------------------------------
CDFT: Unable to improve the multipliers 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
28: task dft optimize
------------------------------------------------------------------------
------------------------------------------------------------------------
An error occured in the Runtime Database
For more information see the NWChem manual at http://www.emsl.pnl.gov/docs/nwchem/nwchem.html
For further details see manual section:
Last System Error Message from Task 0:: Numerical result out of range
0:0:CDFT: Unable to improve the multipliers:: 0
(rank:0 hostname:compchem-Satellite-L650 pid:8658):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0
0: ARMCI aborting 0 (0).
0: ARMCI aborting 0 (0).
system error message: Invalid argument
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