Troubleshooting

Can I move the CHECKPOINT.h5 file from one machine to another and restart from it?

Yes. Since DIRAC 22 the default checkpoint file is CHECKPOINT.h5, which is in HDF5 format and is machine-independent. You can move it freely between different architectures and DIRAC will restart correctly.

If you have an old binary DFCOEF file from a pre-DIRAC22 calculation you cannot in general use it on a different architecture. In that case you can convert it to the portable DFPCMO text format using the .PCMOUT keyword first, and restart from DFPCMO on any machine.

I tried to restart but get the error “Incompatible number of basis functions” - what does it mean?

This probably means that you have changed the basis set. Presently DIRAC cannot restart from CHECKPOINT.h5 or DFPCMO if the basis set changes (more correctly if matrix dimensions change).