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Running DIRAC error: "Could not construct hdf5 checkpoint file"

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Juan E. Arias Martinez

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Jan 8, 2025, 1:38:23 PMJan 8
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Greetings,

I am attempting to run my first DIRAC calculation and have yet to succeed. I believe I have successfully installed in the cluster I use with

./setup --mpi --fc=mpif90 --cc=mpicc --cxx=mpicxx --python=python3

When I try to run a test calculation it fails with the following error:

### Start output ###
  DIRAC command  : mpirun -np 8 /scratch/jearias/jearias/DIRAC_hf_methanol_1474619/dirac.x (PID=1474622)
  pam, stdout info: process ended with nonzero stderr stream - check
  content of the (master) scratch directory
  ------------------------------------------------------------------------------
                     name    size (MB)    last accessed
  ------------------------------------------------------------------------------
                  dirac.x    114.807   01/08/2025 10:17:13 AM
schema_labels.txt      0.017   01/08/2025 10:17:13 AM
    MOLECULE.XYZ      0.000   01/08/2025 10:17:13 AM
              DIRAC.INP      0.000   01/08/2025 10:17:13 AM
  ------------------------------------------------------------------------------
      Total size of all files :     114.824  MB
      Disk info:  used    available   capacity [GB]
               1493.767   2230.437     3724.204

  creating archive file  hf_methanol.tgz
  archived working files: ['MOLECULE.XYZ', 'DIRAC.INP']

  Could not construct hdf5 checkpoint file
  going to delete the scratch directory ... done

  exit date      : 2025-01-08 10:17:14.077311
  elapsed time   : 00h00m00s
  exit           : ABNORMAL (CHECK DIRAC OUTPUT)

### End output ###

It seems pam.in (line ~1925) is looking for the CHECKPOINT.h5 file, not finding it, trying to construct it with the nohdf5_load_data function from /utils/process_schema.py, and said function is not finding a file called CHECKPOINT.noh5. That's as far as I've been able to understand what's happening for now. 

Would anyone know why these h5 files are not being found / created? Am I missing something in the input files / command line argument? (These are straight from the tutorial https://www.diracprogram.org/doc/release-24/tutorials/getting_started.html)

Cheers,
Juan
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