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JuDFTteam / aiida-fleur

AiiDA plugin of the high-performance density functional theory code FLEUR (www.judft.de) for high-throughput electronic structure calculations.
https://aiida-fleur.readthedocs.io
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WC doesn't get resubmitted for atoms spilling in vacuum #204

Open RobinHilg opened 1 year ago

RobinHilg commented 1 year ago

When performing a relaxation using the relax WC and a atom spills into the vacuum the WC doesn't get resubmitted - as intended, but the WC excepts. See:

FleurCreateMagneticWorkChain<516038> Finished [382] [3:make_magnetic]
    ├── create_film_to_relax<516041> Finished [0]
    └── FleurBaseRelaxWorkChain<516044> Finished [301] [2:while_(should_run_process)(2:inspect_process)]
        ├── FleurRelaxWorkChain<516045> Finished [354] [4:return_results]
        │   ├── FleurScfWorkChain<516047> Finished [0] [7:return_results]
        │   │   ├── FleurinputgenCalculation<516048> Finished [0]
        │   │   ├── modify_fleurinpdata<516879> Finished [0]
        │   │   ├── FleurBaseWorkChain<516891> Finished [0] [3:results]
        │   │   │   └── FleurCalculation<516902> Finished [0]
        │   │   └── create_scf_result_node<518150> Finished [0]
        │   └── create_relax_result_node<518154> Finished [0]
        └── FleurRelaxWorkChain<518159> Excepted [1:if_(should_relax)(2:while_(condition)(2:check_failure))]
            ├── FleurScfWorkChain<518161> Finished [0] [7:return_results]
            │   ├── get_fleurinp_from_remote_data_cf<518162> Finished [0]
            │   ├── modify_fleurinpdata<518165> Finished [0]
            │   ├── FleurBaseWorkChain<518172> Finished [0] [3:results]
            │   │   └── FleurCalculation<518173> Finished [0]
            │   └── create_scf_result_node<519039> Finished [0]
            ├── FleurScfWorkChain<519042> Finished [0] [7:return_results]
            │   ├── get_fleurinp_from_remote_data_cf<519044> Finished [0]
            │   ├── modify_fleurinpdata<519051> Finished [0]
            │   ├── FleurBaseWorkChain<519059> Finished [0] [3:results]
            │   │   └── FleurCalculation<519065> Finished [0]
            │   └── create_scf_result_node<521164> Finished [0]
            ├── FleurScfWorkChain<521170> Finished [0] [7:return_results]
            │   ├── get_fleurinp_from_remote_data_cf<521173> Finished [0]
            │   ├── modify_fleurinpdata<521179> Finished [0]
            │   ├── FleurBaseWorkChain<521188> Finished [0] [3:results]
            │   │   └── FleurCalculation<521189> Finished [0]
            │   └── create_scf_result_node<522620> Finished [0]
            ├── FleurScfWorkChain<522624> Finished [0] [7:return_results]
            │   ├── get_fleurinp_from_remote_data_cf<522625> Finished [0]
            │   ├── modify_fleurinpdata<522628> Finished [0]
            │   ├── FleurBaseWorkChain<522635> Finished [0] [3:results]
            │   │   └── FleurCalculation<522636> Finished [0]
            │   └── create_scf_result_node<524213> Finished [0]
            ├── FleurScfWorkChain<524234> Finished [0] [7:return_results]
            │   ├── get_fleurinp_from_remote_data_cf<524241> Finished [0]
            │   ├── modify_fleurinpdata<524245> Finished [0]
            │   ├── FleurBaseWorkChain<524254> Finished [0] [3:results]
            │   │   └── FleurCalculation<524261> Finished [0]
            │   └── create_scf_result_node<525539> Finished [0]
            ├── FleurScfWorkChain<525543> Finished [0] [7:return_results]
            │   ├── get_fleurinp_from_remote_data_cf<525544> Finished [0]
            │   ├── modify_fleurinpdata<525547> Finished [0]
            │   ├── FleurBaseWorkChain<525554> Finished [0] [3:results]
            │   │   └── FleurCalculation<525555> Finished [0]
            │   └── create_scf_result_node<526051> Finished [0]
            ├── FleurScfWorkChain<526133> Finished [0] [7:return_results]
            │   ├── get_fleurinp_from_remote_data_cf<526183> Finished [0]
            │   ├── modify_fleurinpdata<526193> Finished [0]
            │   ├── FleurBaseWorkChain<526213> Finished [0] [3:results]
            │   │   └── FleurCalculation<526236> Finished [0]
            │   └── create_scf_result_node<527384> Finished [0]
            ├── FleurScfWorkChain<527390> Finished [0] [7:return_results]
            │   ├── get_fleurinp_from_remote_data_cf<527394> Finished [0]
            │   ├── modify_fleurinpdata<527398> Finished [0]
            │   ├── FleurBaseWorkChain<527411> Finished [0] [3:results]
            │   │   └── FleurCalculation<527413> Finished [0]
            │   └── create_scf_result_node<527598> Finished [0]
            ├── FleurScfWorkChain<527613> Finished [0] [7:return_results]
            │   ├── get_fleurinp_from_remote_data_cf<527638> Finished [0]
            │   ├── modify_fleurinpdata<527641> Finished [0]
            │   ├── FleurBaseWorkChain<527648> Finished [0] [3:results]
            │   │   └── FleurCalculation<527649> Finished [0]
            │   └── create_scf_result_node<528158> Finished [0]
            ├── FleurScfWorkChain<528187> Finished [0] [7:return_results]
            │   ├── get_fleurinp_from_remote_data_cf<528234> Finished [0]
            │   ├── modify_fleurinpdata<528248> Finished [0]
            │   ├── FleurBaseWorkChain<528268> Finished [0] [3:results]
            │   │   └── FleurCalculation<528276> Finished [0]
            │   └── create_scf_result_node<528796> Finished [0]
            ├── FleurScfWorkChain<528814> Finished [0] [7:return_results]
            │   ├── get_fleurinp_from_remote_data_cf<528821> Finished [0]
            │   ├── modify_fleurinpdata<528826> Finished [0]
            │   ├── FleurBaseWorkChain<528834> Finished [0] [3:results]
            │   │   └── FleurCalculation<528842> Finished [0]
            │   └── create_scf_result_node<529463> Finished [0]
            ├── FleurScfWorkChain<529495> Finished [0] [7:return_results]
            │   ├── get_fleurinp_from_remote_data_cf<529511> Finished [0]
            │   ├── modify_fleurinpdata<529523> Finished [0]
            │   ├── FleurBaseWorkChain<529540> Finished [0] [3:results]
            │   │   └── FleurCalculation<529556> Finished [0]
            │   └── create_scf_result_node<530316> Finished [0]
            ├── FleurScfWorkChain<530395> Finished [0] [7:return_results]
            │   ├── get_fleurinp_from_remote_data_cf<530408> Finished [0]
            │   ├── modify_fleurinpdata<530422> Finished [0]
            │   ├── FleurBaseWorkChain<530433> Finished [0] [3:results]
            │   │   └── FleurCalculation<530513> Finished [0]
            │   └── create_scf_result_node<531134> Finished [0]
            ├── FleurScfWorkChain<531147> Finished [0] [7:return_results]
            │   ├── get_fleurinp_from_remote_data_cf<531150> Finished [0]
            │   ├── modify_fleurinpdata<531160> Finished [0]
            │   ├── FleurBaseWorkChain<531174> Finished [0] [3:results]
            │   │   └── FleurCalculation<531179> Finished [0]
            │   └── create_scf_result_node<531576> Finished [0]
            ├── FleurScfWorkChain<531589> Finished [0] [7:return_results]
            │   ├── get_fleurinp_from_remote_data_cf<531596> Finished [0]
            │   ├── modify_fleurinpdata<531604> Finished [0]
            │   ├── FleurBaseWorkChain<531615> Finished [0] [3:results]
            │   │   └── FleurCalculation<531618> Finished [0]
            │   └── create_scf_result_node<532038> Finished [0]
            ├── FleurScfWorkChain<532181> Finished [0] [7:return_results]
            │   ├── get_fleurinp_from_remote_data_cf<532246> Finished [0]
            │   ├── modify_fleurinpdata<532256> Finished [0]
            │   ├── FleurBaseWorkChain<532335> Finished [0] [3:results]
            │   │   └── FleurCalculation<532418> Finished [0]
            │   └── create_scf_result_node<533222> Finished [0]
            └── FleurScfWorkChain<533249> Finished [361] [4:inspect_fleur]
                ├── get_fleurinp_from_remote_data_cf<533302> Finished [0]
                ├── modify_fleurinpdata<533321> Finished [0]
                ├── FleurBaseWorkChain<533408> Finished [311] [2:while_(should_run_process)(1:inspect_process)]
                │   └── FleurCalculation<533426> Finished [311]
                └── create_scf_result_node<534026> Finished [0]
(aiida-kernel) hilgers@52c0f9d08fef:/Users/hilgers/JupyterHub/Multi-Layers/Project/0SymFilmsConstructionABCAguAgPtCBA$ verdi process report 533426
*** 533426 [scf: fleur run 1]: None
*** (empty scheduler output file)
*** Scheduler errors:
(OK) Loading LIBRARIES environment
(OK) Loading hdf5 1.10.4

*** 4 LOG MESSAGES:
+-> WARNING at 2023-03-19 03:23:14.362322+00:00
 | Expected file 'cdn_last.hdf' not found in retrieved folder, it was probably not created by fleur
+-> WARNING at 2023-03-19 03:23:14.400140+00:00
 | The following was written into std error and piped to out.error : 
 |  **************juDFT-Error*****************
 | Error message: Atom spills out into vacuum during relaxation
 | Error from PE:0/5
 | *****************************************
 |  Last known location:
 |  Last timer:Initialization                                              
 |  Timerstack:
 |  Timer:Total Run                                                   
 |  *****************************************
 | Rank:0 used    0.329   0.076 GB/       345044 kB
 |  
 |  Terminating all MPI processes.
 |  Note: This is a normal procedure.
 |        Error messages in the following lines can be ignored.
 |

According to @Tseplyaev this is not the desired behavior.

Versions: Aiida-core 2.1.2 Aiida-fleur 2.0.0a Fleur develop

RobinHilg commented 1 year ago

Parser output:

+-> ERROR at 2023-03-19 03:23:14.493154+00:00
 | FLEUR calculation did not finish successfully.
+-> WARNING at 2023-03-19 03:23:14.520777+00:00
 | output parser returned exit code<311>: FLEUR calculation failed because an atom spilled to thevacuum during relaxation