BUG: The command for gamma-only vasp is being called in unexpted places

[materialsproject]

BUG: The command for gamma-only vasp is being called in unexpted places

[utf]

Did you ever figure this out? Is it still happening?

[jmmshn]

Yeah, this still happening, and @mattmcdermott is running into the same thing.

[utf]

Very strange. I think this can only be a bug in custodian but I couldn’t spot where this is happening.

is this a gamma only calculation?

[jmmshn]

I was peaking around for something else I think this is causing the problem:

atomate2/src/atomate2/vasp/run.py

Line 135 in f22a535

vasp_job_kwargs.update({"gamma_vasp_cmd": split_vasp_gamma_cmd})

[utf]

Hmm, that just sets the gamma vasp command in custodian. Not sure why that would cause it to get appended to the standard vasp command?

[jmmshn]

that's true and it only EDDRMM error:

The custodian information is below, let me know if you see anything obvious.

        "job": {
            "@module": "custodian.vasp.jobs",
            "@class": "VaspJob",
            "@version": "2022.5.26",
            "vasp_cmd": [
                "srun",
                "-N8",
                "-c1",
                "/g/g20/shen9/compiled/vasp_std_63_quartz"
            ],
            "output_file": "vasp.out",
            "stderr_file": "std_err.txt",
            "suffix": "",
            "final": true,
            "backup": true,
            "auto_npar": false,
            "auto_gamma": true,
            "settings_override": null,
            "gamma_vasp_cmd": [
                "srun",
                "-N8",
                "-c1",
                "/g/g20/shen9/compiled/vasp_gam_63_quartz"
            ],
            "copy_magmom": false,
            "auto_continue": false
        },
        "corrections": [
            {
                "errors": [
                    "eddrmm"
                ],
                "actions": [
                    {
                        "dict": "INCAR",
                        "action": {
                            "_set": {
                                "ALGO": "Normal"
                            }
                        }
                    },
                    {
                        "file": "CHGCAR",
                        "action": {
                            "_file_delete": {
                                "mode": "actual"
                            }
                        }
                    },
                    {
                        "file": "WAVECAR",
                        "action": {
                            "_file_delete": {
                                "mode": "actual"
                            }
                        }
                    }
                ],
                "handler": {
                    "@module": "custodian.vasp.handlers",
                    "@class": "VaspErrorHandler",
                    "@version": "2022.5.26",
                    "output_filename": "vasp.out",
                    "natoms_large_cell": null,
                    "errors_subset_to_catch": [
                        "tet",
                        "inv_rot_mat",
                        "brmix",
                        "subspacematrix",
                        "tetirr",
                        "incorrect_shift",
                        "real_optlay",
                        "rspher",
                        "dentet",
                        "too_few_bands",
                        "triple_product",
                        "rot_matrix",
                        "brions",
                        "pricel",
                        "zpotrf",
                        "amin",
                        "zbrent",
                        "pssyevx",
                        "eddrmm",
                        "edddav",
                        "algo_tet",
                        "grad_not_orth",
                        "nicht_konv",
                        "zheev",
                        "elf_kpar",
                        "elf_ncl",
                        "rhosyg",
                        "posmap",
                        "point_group",
                        "symprec_noise",
                        "dfpt_ncore",
                        "bravais",
                        "nbands_not_sufficient",
                        "hnform",
                        "coef"
                    ],
                    "vtst_fixes": false
                }
            }
        ],
        "handler": null,
        "validator": null,
        "max_errors": false,
        "max_errors_per_job": false,
        "max_errors_per_handler": false,
        "nonzero_return_code": false
    }

[utf]

Did you ever fix this @jmmshn?

[jmmshn]

So, this must be a custodian error. I have not noticed this in any of my runs over the past few weeks since I have been back from break. So I think this is tentatively closed?