Author Topic: strange crash in aoforce  (Read 7139 times)

scope

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strange crash in aoforce
« on: April 04, 2007, 11:29:08 AM »
Hi everybody,
has anyone seen this error before ? It is totally new to me.
When trying an aoforce-run, I get this error returned to the STDOUT:

PGFIO/stdio: Invalid argument
PGFIO-F-/unformatted write/unit=21/error code returned by host stdio - 22.
 File name = dh    unformatted, direct access   record = 137
 In source file dstvf.f, at line number 699


These are the last lines of aoforce.out:

 CONSTRUCTING first deriv. of <mu|x,y,z|nu> -> Dip. deriv.
  dipole integral derivatives will be neglected if
  expon. factor <0.294291E-11
      ...terminated. cpu:       0.66       wall:       0.66

 CONSTRUCTING first deriv. of  <mu|nu>
                               <mu|h|nu>    -> RHS
              second deriv. of <mu|nu>      -> Hessian
                               <mu|h|nu>    -> Hessian
                               nucl. rep.   -> Hessian
     integrals are neglected if expon. factor <   2.9429075927015891E-013



The same happens when I restart the job from scratch (e.g. run another clean ridft optimization, after finishing run aoforce).
The molecule has c1 symmetry (and about 1600 scf basis functions), I set maxcor to 600 MB. Scfconv was set to 8, ridft was run with BP86/def-svp

Any ideas ?

Thanks,
Nils

antti_karttunen

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Re: strange crash in aoforce
« Reply #1 on: April 04, 2007, 12:14:15 PM »
Have you checked that you have enough disk space or quota? Sometimes insufficient disk space results in PGFIO errors.

scope

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Re: strange crash in aoforce
« Reply #2 on: April 04, 2007, 04:25:56 PM »
Yes, that occured to me already. I have 10 GB free, that should suffice.