Missing solvent in wtrst 5814

From NWChem

Viewed 1982 times, With a total of 1 Posts
Jump to: navigation, search

Clicked A Few Times
Threads 28
Posts 31
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?

  • Marat Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
    Profile
    Send PM
Clicked A Few Times
Threads 2
Posts 43
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.


Forum >> NWChem's corner >> QMMM



Who's here now Members 0 Guests 0 Bots/Crawler 1


AWC's: 2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC