Author Topic: CCSD(F12) and temporary directory (ccsdf12, TM V7.5.1)  (Read 4193 times)


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CCSD(F12) and temporary directory (ccsdf12, TM V7.5.1)
« on: October 12, 2023, 07:32:24 PM »

I have a question according ccsd(f12) and $tmpdir with module ccsdf12:

Since the files within such a calculation can be quite large, I set a $tmpdir to the scratch directory of our cluster/node.
Files appear in this folder but it then cancles, because certain files cannot be found (but is present so far in $tmpdir)  [1]

Anyone knows if the program is searching the file in the directory, where the program is executed or something else is the problem?
-> run a simple molecule with ccsdf12 in the working directory itself is no problem and therefore also copy to tmpdir and run it would be a option,
but I want to avoid copying and use rather more tmpdir

Thanks for your help,

[1]   The corresponding part in ccsdf12 output:

++ Starting calculation of 4-idx integrals.++

did not find file:"RIR12_3idx_f+.i.p.A.Re"
 Error while opening file: RIR12_3idx_f+.i.p.A.Re
 ================================== I/O error =================================
 I/O module:    open_da
 last action:   open direct access file RIR12_3idx_f+.i.p.A.Re
 unit:         19
 I/O status:    0
 internal status: used
 internal filename:RIR12_3idx_f+.i.p.A.Re
 file is not yet open
 intended record length:                  10640

      status report for the unit numbers 0 - 199:
      unit(s)  status     access        form          file name
       0       connected  SEQUENTIAL    FORMATTED     "/proc/28000/fd/2"
       1 -  4  free
       5       connected  SEQUENTIAL    FORMATTED     "/proc/28000/fd/0"
       6       connected  SEQUENTIAL    FORMATTED     "/proc/28000/fd/1"
       7 - 13  free
      14       connected  SEQUENTIAL    FORMATTED     "/home/ccf12/statistics.ccsdf12"
      15       connected  DIRECT        UNFORMATTED   "/home/ccf12/RIR12_4idx_f.i.i.p.p.AA.Re"
      16 -199  free


 internal module stack:

 ccsdf12 ended abnormally


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Re: CCSD(F12) and temporary directory (ccsdf12, TM V7.5.1)
« Reply #1 on: October 12, 2023, 09:16:32 PM »
I have tried to run it with TM 7.7 - seems to be fixed now :)