forrtl: severe (256): unformatted I/O to unit open for formatted transfers, unit 85, file /dev/null
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Raman calculations, restarting for spectral calculation returns this error; see the files and thank you (system does not allow to upload majority of the file formats, unfortunately, including FREQINFO.DAT)TENS_RAMAN.DAT INPUT.d12 output.out [fort.34](Invalid file type. Allowed types are: .png, .jpg, .bmp, .txt, .gif, .d12, .out, .dat, .d3, .outp, .input, .output, .jpeg) fort.dat
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Hi job314,
I gave a quick look at the files you have uploaded, and I don't seem to find the RESTART option in the INPUT file. Could you please check if this is, indeed, the input associated with your issue? -
Sorry Filippo, you are right - but the error is still there. I initially calculated fragment of 10 atoms but in the list I gave 11 atoms (I think this needs to be fixed since it should have returned the input error)
EXTERNAL
FREQCALC
FRAGMENT
10
9 106 131 175 191 192 193 194 195 196 197
PREOPTGEOM
ATOMONLY
END
INTENS
INTRAMAN
INTCPHF
END
END
ENDand it worked but then I tried calculating it for 11 atoms and the error occurred
EXTERNAL
FREQCALC
FRAGMENT
11
9 106 131 175 191 192 193 194 195 196 197
INTENS
INTRAMAN
INTCPHF
END
ENDFREQ
END -
Hi job314,
I have tried to run the input file and geometry you provided us as you can see in the enclosed output file it runned without any hickups for us. Please let us know if you were to encounter this issue once more
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very grateful, I will run it again but not sure what to do here if it aborts again
