Author Topic: why aoforce failed to calculate the frequence?  (Read 7245 times)

dlchen

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why aoforce failed to calculate the frequence?
« on: October 21, 2008, 07:24:31 PM »
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.

uwe

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Re: why aoforce failed to calculate the frequence?
« Reply #1 on: October 23, 2008, 10:49:29 AM »
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

dlchen

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Re: why aoforce failed to calculate the frequence?
« Reply #2 on: October 25, 2008, 05:46:57 AM »
Hi,

Thank you very much for your help. Your suggestions works!

The calculations of the frequency are normally finished.