From NWChem
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Posts 31
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| 7:04:09 PM PDT - Sat, May 26th 2012 |
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When I use NWCHEM to carry out QM/MM simulations, the follows error message appeared :
QM/MM Energy
quantum energy -1931.052725196 (-.506998E+07 kjoule/mol)
quantum energy adjusted -1931.052725196 (-.506998E+07 kjoule/mol)
quantum energy internal -1930.865827633 (-.506949E+07 kjoule/mol)
Bq-nuclear energy 14.850767490 (0.389907E+05 kjoule/mol)
Bq-electron energy -15.037665053 (-.394814E+05 kjoule/mol)
classical energy NaN ( NaN kjoule/mol)
total qmmm energy NaN ( NaN kjoule/mol)
**********
* 0: Missing solvent in wtrst 5814
**********
0:0::: 5814
Last System Error Message from Task 0:: Invalid argument
The input nw file is as follows:
echo
start 2IKG
memory total 6000 Mb
permanent_dir ./perm
scratch_dir ./data
charge -1
prepare
read 2IKG_opt.rst
write 2IKG_opt_bak.rst
end
task prepare
basis
* library aug-cc-PVDZ
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 2IKG_opt
sd 2000 init 0.01 min 1.0e-5 max 0.05
cutoff 1.0 qmmm 1.0
noshake solute
msa 6000
mwm 10000
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 2IKG_opt.rst
write 2IKG_opt_final.pdb
end
task prepare
Who can tell me how to solve this problem?
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Marat Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Threads 2
Posts 43
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| 12:26:14 PM PDT - Thu, Jun 7th 2012 |
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| Judging by Nan for classical energy, you have some problems with your setup. Try running prepare and see if you get the same PDB file that you put in.
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