Errors in using qmd analysis tool

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Hello,

I am a relative newcomer to nwchem, trying to use the qmd_analysis tool. I began by compiling qmd_analysis and then tried my hand at the sample input file which is part of the documentation (http://www.nwchem-sw.org/index.php/Release66:Gaussian_Basis_AIMD#Processing_the_output_of_...).

The SiCl14.xyz file is too large to paste here, but here is the the output from the command

qmd_analysis -xyz SiCl4.xyz -steps 15000 -skip 5000 -ts 10.0 -temp 20.0 -smax 800 -width 10.0


Output


 Input file:                    SiCl4.xyz
 Ouput files:                   SiCl4_VDOS.dat
                                SiCl4_IR.dat
 Number of steps to analyze:       15000
 Number of steps to be skipped:     5000
 Temperature:                      20.00 K
 Time step of simulation:          10.00 a.u.
 FWHM of resulting spectrum:       10.00 cm^{-1}

 Found            2  unique elements in trajectory file
 READ ERROR 1           2        5001


I have modified the $NWCHEM_TOP/contrib/qmd_tools/qmd_analysis.f90 file in accordance with the advice given in http://www.nwchem-sw.org/index.php/Special:AWCforum/st/id2702/. However, since this error is for a canonical example in the QMD documentation itself, I am confused about how to debug and repair it.

I would appreciate any advice or ideas!

Thanks in advance!


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