Author Topic: Error messages - convcheck failed  (Read 10445 times)

pablonanzo

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Error messages - convcheck failed
« on: July 28, 2007, 08:33:21 pm »
Hello,
I am new to turbomole. I am doing COSMO calculations, and although the output files being generated seem to converge okay, the 'not.converged' file is present and I am getting the following error messages after running jobex:

>   convgrep will be taken out of the TURBODIR directory
>   FORTRAN STOP   dscf ended normally
>   FORTRAN STOP   grad ended normally
>   FORTRAN STOP   relax ended normally
>   start test_relax
>   FORTRAN STOP   dscf ended normally
>
>   Input/Output Error 137 : Value not recognized
>   In Procedure: main program
>   At line: 45
>   Statement: List-Directed READ
>   Unit: 1
>   Connected to: tmp.conv
>   Form: Formatted
>   Access: Sequential
>   Records Read: 3
>   Records Written: 0
>
>   Current I/O Buffer:
>     1   6  \c
>             !
>
>   End of diagnostics
>
>   error in  /local/TURBOMOLE/scripts/jobex : /local/TURBOMOLE/i786-pc-linux-gnu/convcheck failed


I would be grateful for any help to resolve this issue!

Many thanks

Pablo

uwe

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Re: Error messages - convcheck failed
« Reply #1 on: July 30, 2007, 10:19:15 am »
Hi,

this must be an older Turbomole version...

Please replace the script convgrep in $TURBODIR/scripts by the one on the ftp server:

ftp.chemie.uni-karlsruhe.de/pub/tools

Regards,

Uwe
« Last Edit: July 30, 2007, 02:00:04 pm by uwe »

pablonanzo

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Re: Error messages - convcheck failed
« Reply #2 on: July 30, 2007, 12:15:39 pm »
Hi uwe,

Thanks for your reply. I tried to access the link but it seems to be dead. Could you please check that it is correct?

Also, does this mean that there is not a problem with my calculations, only a bug in the software?

Many thanks again

Pablo

uwe

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Re: Error messages - convcheck failed
« Reply #3 on: July 30, 2007, 01:59:25 pm »
Hi,

sorry, I have added the link as hyperlink, so your browser tried to do http instead of ftp.

Try:

ftp.chemie.uni-karlsruhe.de/pub/tools

And no, it is not a bug, just an old Turbomole version on new Linux systems. Unfortunately the Linux community decided to change the default behavior of the simple 'echo' command. While in former times a 'echo "same \c"; echo "line" ' wrote the two strings in one line, nowadays one has to call such an echo with the option -e ... RedHat was to first to change that some time ago and meanwhile all other distributions followed.

Meanwhile the whole convergence check is done differently in Turbomole 5.9, so that is not an issue any more.

Regards,

Uwe

pablonanzo

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Re: Error messages - convcheck failed
« Reply #4 on: July 30, 2007, 03:21:48 pm »
Hi uwe,

Many thanks for your help!

Pablo