When I carried out QM/MM simulation using NWCHEM 6.0, the following errors disappeared. How can I solve this problem?
NWChem DFT Gradient Module
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charge = 2.00
wavefunction = closed shell
ga_get2eri: cannot allocate buf 1
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current input line :
0:
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For more information see the NWChem manual at
http://www.nwchem-sw.org/index.php/NWChem_Documentation
The input file is as follow:
echo
start 1KWQ
memory total 6000 Mb
permanent_dir ./perm
scratch_dir ./data
charge 2
prepare
read 1KWQ_opt.rst
write 1KWQ_opt_bak_1.rst
end
task prepare
basis
* library 6-31g*
end
driver
maxiter 400
end
scf
singlet
rhf
maxiter 400
direct
print "parameters"
print "information"
print "convergence"
end
dft
xc m06-2x
iterations 400
print "coulomb fit"
print "intermediate energy info"
print "intermediate evals"
end
md
system 1KWQ_opt
sd 2000 init 0.01 min 1.0e-5 max 0.05
cutoff 1.0 qmmm 1.0
noshake solute
print step 1 extra
print energies 1
end
qmmm
region qmlink mm_solute solvent
method bfgs sd sd
maxiter 400 2000 2000
ncycles 60
density espfit
end
task qmmm dft optimize
prepare
read 1KWQ_opt.rst
write 1KWQ_opt_final_1.pdb
end
task prepare
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