USPEX 25 error for cluster calculation: TransmutationOperator block_volumes mismatch

[Xiangyu Xie]

I am trying to run a USPEX 25 calculation for a small Ru-Cl-O cluster system, specifically Ru2Cl1O1, on a Linux HPC cluster using SLURM and Apptainer.

The USPEX 25 executable starts correctly, but the calculation stops before any VASP relaxation jobs are submitted. The error appears during the initial structure generation stage:

'ValueError: TransmutationOperator: length of block_volumes must match the number of block types.'

I previously tried adding a blockVolumes block, but the error remained. I then removed it because I could not find blockVolumes clearly documented as a USPEX 25 input keyword.

The calculation is intended to model an isolated cluster. In older examples, I saw calculationType = 000 used for isolated clusters, but my USPEX 25 executable only accepts 300 or 301. Therefore, I tried to approximate the cluster as a fixed-composition system in a large periodic box using calculationType = 300.

My questions are:

1. Does USPEX 25 still support isolated cluster calculations equivalent to the old calculationType = 000 mode?
2. If yes, what is the correct calculationType and INPUT.txt syntax for a fixed-composition cluster such as Ru2Cl1O1?
3. For calculationType = 300, why is the TransmutationOperator initialized even when AutoFrac = 0 and fracTrans = 0.00?
4. Is blockVolumes required in USPEX 25 for this type of calculation? If yes, what is the correct syntax?

I can provide the full INPUT.txt, log, uspex.output, and submission scripts if needed.

Best regards,
Xiangyu Xie

[Somnath Paitandi]

If you can install the Apptainer then USPEX runs perfectly in HPC. I have run USPEX 25 in Rocky 9.6 version 

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