From NWChem
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| 2:18:38 AM PDT - Tue, Sep 20th 2011 |
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Recently, I used mp2 level to calculate qmmm, but nwchem could not run. And who can help me to solve this problem?
The error informations are as follows:
NWChem Property Module
----------------------
------------------------------------------------------------------------
util_file_name_resolve: filename too small 257
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------------------------------------------------------------------------
current input line :
44: task qmmm mp2 optimize
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error in the input file
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For more information see the NWChem manual at
http://www.emsl.pnl.gov/docs/nwchem/nwchem.html
util_file_name_resolve: filename too small 257
------------------------------------------------------------------------
------------------------------------------------------------------------
util_file_name_resolve: filename too small 257
My nw flie is as follow:
start 2HJ4_mp2_opt
memory total 3000 Mb
prepare
read 2HJ4_mp2_opt.rst
write 2HJ4_mp2_opt_0_bak.rst
end
task prepare
basis
* library 6-31g*
end
mp2
print high
print "basis"
print "geometry"
print "information"
print "pair energies"
print "partial pair energies"
print "progress reports"
print "reference"
end
md
system 2HJ4_mp2_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 qm mm_solute solvent
method bfgs lbfgs sd
maxiter 200 2000 2000
ncycles 20
density espfit
end
task qmmm mp2 optimize
prepare
read 2HJ4_mp2_opt.rst
write 2HJ4_mp2_opt_0_final.pdb
end
task prepare
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