TURBOMOLE Users Forum
TURBOMOLE Modules => Aoforce and Numforce => Topic started by: dlchen on October 21, 2008, 07:24:31 PM
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Sometimes the "aoforce" can calculate the frequency of the given optimized compound (C6F12O), but sometimes failed. Why?
The information in the force.out file is:
"
teration IRREP Converged Max. Euclidean
roots residual norm
5 a 48 7.718443178036864D-05
converged!
...terminated. cpu: 645.21 wall: 645.21
PGFIO/stdio: No such file or directory
PGFIO-F-/OPEN/unit=30/error code returned by host stdio - 2.
File name = scr/dlchen/twoint
In source file solve_cphf.f, at line number 404
In source file solve_cphf.f, at line number 404
"
Can anyone help me? Thanks.
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Hi,
aoforce seems to have problems reading a scratch file from your disk. That can have various reasons like problems with NFS disks which are temporarily unavailable, or if two different Turbomole jobs read and/or write files with the same name to the same directory.
You could try to:
- set the size of the twoint file to zero (keyword $scfintunit in the control file)
- or run the complete calculation on a local disk and remove the path of the twoint file, i.e. simply file=twoint
Hope this helps,
Uwe
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Hi,
Thank you very much for your help. Your suggestions works!
The calculations of the frequency are normally finished.