TURBOMOLE Users Forum
TURBOMOLE Modules => Jobex: Structure Optimization and Molecular Dynamics => Topic started by: Workingmarc on July 02, 2008, 04:44:57 PM
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Hi, I am a newcomer in the utilization of Turbomole (I intend to use it via DFT in oder to get a rough estimation of activation energies of reaction which are not accessible experimentally) , but I have an huge problem with Jobex (and alo jobex-ri).
I want to carry out geometry optimizations of molecules, so I think that Jobex is the most appropriate choice.
However, whenever I launch it, I always get the same error:
hammer@linux-6udr:~/Desktop/TURBOMOLE/Exercises/Water1> 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 /home/hammer/Desktop/TURBOMOLE/scripts/jobex : /home/hammer/Desktop/TURBOMOLE/bin/i786-pc-linux-gnu/convcheck failed
The problem clearly stems from Concheck, a call of it alone leads to similar results:
hammer@linux-6udr:~/Desktop/TURBOMOLE/Exercises/Water1> convcheck
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
I have no ideas at all of the origin of such a problem.
I must say that the other components of Jobex (namely grad and relax) work normally and provide me with the outputs.
I am also perfectly able to carry out Grad and relax successfully.
Now, I would have two questions for the experimented users in this forum :
1) How could I correct the error in concheck ?
2) Otherwise, is it possible to carry out geometry optimization without convcheck, i.e just with grad and relax ?
I thank you very much ahead of time for your answers !
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Hi,
this seems to be quite an old Turbomole version.
See:
http://www.turbo-forum.com/index.php?topic=166.0 (http://www.turbo-forum.com/index.php?topic=166.0)
Uwe