no idea about how to run autocas correctly

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Hi there,

I submitted the autocas job using a slurm script and the output suggests the autocas had been initiated. But then something wrong just happend and killed the job. The standard error file reads:

Traceback (most recent call last): File "/home/$USER/.conda/envs/test/lib/python3.6/runpy.py", line 193, in _run_module_as_main "main", mod_spec) File "/home/$USER/.conda/envs/test/lib/python3.6/runpy.py", line 85, in _run_code exec(code, run_globals) File "/home/$USER/.conda/envs/test/lib/python3.6/site-packages/scine_autocas/main.py", line 43, in main_class.main(args) File "/home/$USER/.conda/envs/test/lib/python3.6/site-packages/scine_autocas/main_functions.py", line 428, in main interface.calculate() File "/home/$USER/.conda/envs/test/lib/python3.6/site-packages/scine_autocas/interfaces/molcas/init.py", line 547, in calculate self.run_initial_orbitals() File "/home/$USER/.conda/envs/test/lib/python3.6/site-packages/scine_autocas/interfaces/molcas/init.py", line 487, in run_initial_orbitals self.hdf5_utils.read_hdf5(self.orbital_file) File "/home/$USER/.conda/envs/test/lib/python3.6/site-packages/scine_autocas/interfaces/molcas/molcas_hdf5_utils.py", line 147, in read_hdf5 h5_file = h5py.File(hdf5_file, "r") File "/home/$USER/.conda/envs/test/lib/python3.6/site-packages/h5py/_hl/files.py", line 427, in init swmr=swmr) File "/home/$USER/.conda/envs/test/lib/python3.6/site-packages/h5py/_hl/files.py", line 190, in make_fid fid = h5f.open(name, flags, fapl=fapl) File "h5py/_objects.pyx", line 54, in h5py._objects.with_phil.wrapper File "h5py/_objects.pyx", line 55, in h5py._objects.with_phil.wrapper File "h5py/h5f.pyx", line 96, in h5py.h5f.open OSError: Unable to open file (unable to open file: name = '/gpfs/home/$USER/molcas_test/autocas_project/initial/autocas_project.scf.h5', errno = 2, error message = 'No such file or directory', flags = 0, o_flags = 0)

In the job script, I set

export OMP_NUM_THREADS=40 export MOLCAS=/home/$USER/softwares/OpenMolcas-v23.10/build export MOLCAS_NPROCS=40 export MOLCAS_MEM=8GB export MOLCAS_WORKDIR=/home/$USER/scratch/$SLURM_JOBID

It created two directories in the current directory, which are "molcas_scratch" and "autocas_project"

Could anyone help me out?

Thanks.