util file name resolve: filename too small


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Forum Vet
3:15:01 PM PDT - Tue, Sep 20th 2011
It looks like you have a very long file name, which is the full path name plus the file name, that exceeds 255 characters, it actually needs 257 characters. Or you reduce your path length a little, or (if you compiled the binary yourself) you can change the default path length to a larger value in src/util/util.fh. nw_max_path_len = 255, increase the value here. You will have to do a "make realclean" and recompile the code.

Thanks,

Bert




Quote: Sep 20th 9:18 am
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

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

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

 current input line :

   44: task qmmm mp2 optimize

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

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

There is an error in the input file

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

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