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://nwchemgit.github.io/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://nwchemgit.github.io/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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