ga get2eri: cannot allocate buf

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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
--------------------------



 charge          =   2.00
wavefunction = closed shell

ga_get2eri: cannot allocate buf        1
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
------------------------------------------------------------------------
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

Forum Vet
Threads 7
Posts 1355
Change memory line
You might try the following change to the memory line

memory stack 3000 mb heap 1000 mb global 800 mb


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