Hi,
I am trying to run a NWChem 6.0/QMMM job but I get this the bgj_get_scf_method error everytime. I find no such problem when I run the sample calculations. I am using the linux binary and my .nwchemrc file is ok.
ERROR:
bgj_get_scf_method: error reading rtdb 1
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
153: task qmmm dft optimize
------------------------------------------------------------------------
------------------------------------------------------------------------
An error occured in the Runtime Database
---------------------------------------------------
INPUT FILE-TRUNCATED BASIS SET PART
start c1-p1_ref
prepare
source c1-p1.pdb
new_top new_seq
new_rst
modify segment 5156 quantum
write c1-p1_ref.rst
end
task prepare
charge -3.0
driver
maxiter 1000
end
md
system c1-p1_ref
end
dft
xc becke88 perdew86
convergence damp 60 ncydp 10
iterations 400
direct
end
qmmm
region qm mm
method bfgs sd
xyz geom-qm geom-class
maxiter 500 5000
ncycles 10
end
task qmmm dft optimize
|