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| { | |
| "index": { | |
| "id": "ed0984cea810b9806303bd408e8b5244", | |
| "dir": "newest_pc2/case_flame_pc2_balanced.p1.3/", | |
| "full_path": "/scratch/hpc-prf-abtop/knuepf66/case_flame_pc2_balanced.p12.3/newest_pc2/case_flame_pc2_balanced.p1.3/" | |
| }, | |
| "SLURM": { | |
| "SLURM_CLUSTER_NAME": "noctua2", | |
| "SLURM_CPUS_ON_NODE": 1, | |
| "SLURM_JOB_ACCOUNT": "hpc-prf-abtop", | |
| "SLURM_JOB_NAME": "Flame", | |
| "SLURM_JOB_NODELIST": "n2cn1190", | |
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| "SLURM_JOB_PARTITION": "normal", | |
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| "SLURM_SUBMIT_HOST": "n2login4" | |
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| "types": "Ca F", | |
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| } | |
| }, | |
| "flame_log": { | |
| "Reference Paper": "https://doi.org/10.1016/j.cpc.2020.107415", | |
| "Timestamp of this run": "2024-02-12 15:25:55.924", | |
| "main": { | |
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| "datafilesdir": "/pc2/users/a/abtop02/prog/Flame/flame_knuedd.git/datafiles" | |
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| "mpi finalized": { | |
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| "Memory Consumption Report": { | |
| "Tot. No. of Allocations": 50097, | |
| "Tot. No. of Deallocations": 50097, | |
| "Remaining Memory (B)": 0, | |
| "Memory occupation": { | |
| "Peak Value (MB)": 370.058, | |
| "for the array": "vz", | |
| "in the routine": "force_gto_sym_ortho", | |
| "Memory Peak of process": "661.252 MB" | |
| } | |
| }, | |
| "Walltime since initialization": "00:02:27.979824094", | |
| "Max No. of dictionaries used": 889, | |
| "Number of dictionary folders allocated": 1 | |
| } | |
| } |
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Learn more about bidirectional Unicode characters
| { | |
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| "print_force", | |
| "ewald" | |
| ] | |
| }, | |
| "ann": { | |
| "type": "object", | |
| "properties": { | |
| "syslinsolver": { | |
| "type": "string" | |
| }, | |
| "approach": { | |
| "type": "string" | |
| }, | |
| "nstep_cep": { | |
| "type": "number" | |
| }, | |
| "alphax_q": { | |
| "type": "number" | |
| } | |
| }, | |
| "required": [ | |
| "syslinsolver", | |
| "approach", | |
| "nstep_cep", | |
| "alphax_q" | |
| ] | |
| }, | |
| "dynamics": { | |
| "type": "object", | |
| "properties": { | |
| "md_method": { | |
| "type": "string" | |
| }, | |
| "nfreq": { | |
| "type": "number" | |
| }, | |
| "dt": { | |
| "type": "number" | |
| }, | |
| "nmd": { | |
| "type": "number" | |
| }, | |
| "temp": { | |
| "type": "number" | |
| }, | |
| "init_temp": { | |
| "type": "number" | |
| }, | |
| "ntherm": { | |
| "type": "number" | |
| }, | |
| "highest_freq": { | |
| "type": "number" | |
| } | |
| }, | |
| "required": [ | |
| "md_method", | |
| "nfreq", | |
| "dt", | |
| "nmd", | |
| "temp", | |
| "init_temp", | |
| "ntherm", | |
| "highest_freq" | |
| ] | |
| } | |
| }, | |
| "required": [ | |
| "main", | |
| "potential", | |
| "ann", | |
| "dynamics" | |
| ] | |
| }, | |
| "flame_log": { | |
| "type": "object", | |
| "properties": { | |
| "Reference Paper": { | |
| "type": "string" | |
| }, | |
| "Timestamp of this run": { | |
| "type": "string" | |
| }, | |
| "main": { | |
| "type": "object", | |
| "properties": { | |
| "task": { | |
| "type": "string" | |
| }, | |
| "types": { | |
| "type": "string" | |
| }, | |
| "two_level_geopt": { | |
| "type": "boolean" | |
| }, | |
| "verbosity": { | |
| "type": "number" | |
| }, | |
| "verbose": { | |
| "type": "number" | |
| }, | |
| "rng_type": { | |
| "type": "string" | |
| }, | |
| "seed": { | |
| "type": "number" | |
| }, | |
| "nat": { | |
| "type": "number" | |
| }, | |
| "pressure": { | |
| "type": "number" | |
| }, | |
| "findsym": { | |
| "type": "boolean" | |
| }, | |
| "finddos": { | |
| "type": "boolean" | |
| }, | |
| "params_new": { | |
| "type": "boolean" | |
| }, | |
| "time_limit": { | |
| "type": "number" | |
| }, | |
| "datafilesdir": { | |
| "type": "string" | |
| } | |
| }, | |
| "required": [ | |
| "task", | |
| "types", | |
| "two_level_geopt", | |
| "verbosity", | |
| "verbose", | |
| "rng_type", | |
| "seed", | |
| "nat", | |
| "pressure", | |
| "findsym", | |
| "finddos", | |
| "params_new", | |
| "time_limit", | |
| "datafilesdir" | |
| ] | |
| }, | |
| "minhopp": { | |
| "type": "object", | |
| "properties": { | |
| "nstep": { | |
| "type": "number" | |
| }, | |
| "nsoften": { | |
| "type": "number" | |
| }, | |
| "mdmin": { | |
| "type": "number" | |
| }, | |
| "minter": { | |
| "type": "number" | |
| }, | |
| "nrandoff": { | |
| "type": "number" | |
| }, | |
| "npminx": { | |
| "type": "number" | |
| }, | |
| "etoler": { | |
| "type": "number" | |
| }, | |
| "eref": { | |
| "type": "number" | |
| }, | |
| "ekinmax": { | |
| "type": "number" | |
| }, | |
| "alpha1": { | |
| "type": "number" | |
| }, | |
| "alpha2": { | |
| "type": "string" | |
| }, | |
| "beta1": { | |
| "type": "string" | |
| }, | |
| "beta2": { | |
| "type": "string" | |
| }, | |
| "beta3": { | |
| "type": "number" | |
| }, | |
| "trajectory": { | |
| "type": "boolean" | |
| }, | |
| "print_force": { | |
| "type": "boolean" | |
| }, | |
| "auto_soft": { | |
| "type": "boolean" | |
| }, | |
| "alpha_lat": { | |
| "type": "number" | |
| }, | |
| "alpha_at": { | |
| "type": "number" | |
| }, | |
| "mol_soften": { | |
| "type": "boolean" | |
| } | |
| }, | |
| "required": [ | |
| "nstep", | |
| "nsoften", | |
| "mdmin", | |
| "minter", | |
| "nrandoff", | |
| "npminx", | |
| "etoler", | |
| "eref", | |
| "ekinmax", | |
| "alpha1", | |
| "alpha2", | |
| "beta1", | |
| "beta2", | |
| "beta3", | |
| "trajectory", | |
| "print_force", | |
| "auto_soft", | |
| "alpha_lat", | |
| "alpha_at", | |
| "mol_soften" | |
| ] | |
| }, | |
| "geopt": { | |
| "type": "object", | |
| "properties": { | |
| "method": { | |
| "type": "string" | |
| }, | |
| "fmaxtol": { | |
| "type": "number" | |
| }, | |
| "alphax": { | |
| "type": "number" | |
| }, | |
| "condnum": { | |
| "type": "number" | |
| }, | |
| "precaution": { | |
| "type": "string" | |
| }, | |
| "lprint": { | |
| "type": "boolean" | |
| }, | |
| "dt_start": { | |
| "type": "number" | |
| }, | |
| "nit": { | |
| "type": "number" | |
| }, | |
| "dxmax": { | |
| "type": "number" | |
| }, | |
| "anoise": { | |
| "type": "number" | |
| }, | |
| "nsatur": { | |
| "type": "number" | |
| }, | |
| "cellrelax": { | |
| "type": "boolean" | |
| }, | |
| "funits": { | |
| "type": "number" | |
| }, | |
| "print_force": { | |
| "type": "boolean" | |
| }, | |
| "trajectory": { | |
| "type": "boolean" | |
| }, | |
| "nhist": { | |
| "type": "number" | |
| }, | |
| "dt_min": { | |
| "type": "number" | |
| }, | |
| "dt_max": { | |
| "type": "number" | |
| }, | |
| "strfact": { | |
| "type": "number" | |
| }, | |
| "hesslat": { | |
| "type": "number" | |
| }, | |
| "hessat": { | |
| "type": "number" | |
| }, | |
| "geoext": { | |
| "type": "boolean" | |
| }, | |
| "qbfgsndim": { | |
| "type": "number" | |
| }, | |
| "qbfgstri": { | |
| "type": "number" | |
| }, | |
| "qbfgstrmin": { | |
| "type": "number" | |
| }, | |
| "qbfgstrmax": { | |
| "type": "number" | |
| }, | |
| "qbfgsw1": { | |
| "type": "number" | |
| }, | |
| "qbfgsw2": { | |
| "type": "number" | |
| }, | |
| "maxrise": { | |
| "type": "number" | |
| }, | |
| "sqnmcutoff": { | |
| "type": "number" | |
| }, | |
| "sqnmsteep": { | |
| "type": "number" | |
| }, | |
| "sqnmtrustr": { | |
| "type": "number" | |
| } | |
| }, | |
| "required": [ | |
| "method", | |
| "fmaxtol", | |
| "alphax", | |
| "condnum", | |
| "precaution", | |
| "lprint", | |
| "dt_start", | |
| "nit", | |
| "dxmax", | |
| "anoise", | |
| "nsatur", | |
| "cellrelax", | |
| "funits", | |
| "print_force", | |
| "trajectory", | |
| "nhist", | |
| "dt_min", | |
| "dt_max", | |
| "strfact", | |
| "hesslat", | |
| "hessat", | |
| "geoext", | |
| "qbfgsndim", | |
| "qbfgstri", | |
| "qbfgstrmin", | |
| "qbfgstrmax", | |
| "qbfgsw1", | |
| "qbfgsw2", | |
| "maxrise", | |
| "sqnmcutoff", | |
| "sqnmsteep", | |
| "sqnmtrustr" | |
| ] | |
| }, | |
| "geopt_prec": { | |
| "type": "object", | |
| "properties": { | |
| "method": { | |
| "type": "string" | |
| }, | |
| "fmaxtol": { | |
| "type": "number" | |
| }, | |
| "alphax": { | |
| "type": "number" | |
| }, | |
| "condnum": { | |
| "type": "number" | |
| }, | |
| "precaution": { | |
| "type": "string" | |
| }, | |
| "lprint": { | |
| "type": "boolean" | |
| }, | |
| "dt_start": { | |
| "type": "number" | |
| }, | |
| "nit": { | |
| "type": "number" | |
| }, | |
| "dxmax": { | |
| "type": "number" | |
| }, | |
| "anoise": { | |
| "type": "number" | |
| }, | |
| "nsatur": { | |
| "type": "number" | |
| }, | |
| "cellrelax": { | |
| "type": "boolean" | |
| }, | |
| "funits": { | |
| "type": "number" | |
| }, | |
| "print_force": { | |
| "type": "boolean" | |
| }, | |
| "trajectory": { | |
| "type": "boolean" | |
| }, | |
| "nhist": { | |
| "type": "number" | |
| }, | |
| "dt_min": { | |
| "type": "number" | |
| }, | |
| "dt_max": { | |
| "type": "number" | |
| }, | |
| "strfact": { | |
| "type": "number" | |
| } | |
| }, | |
| "required": [ | |
| "method", | |
| "fmaxtol", | |
| "alphax", | |
| "condnum", | |
| "precaution", | |
| "lprint", | |
| "dt_start", | |
| "nit", | |
| "dxmax", | |
| "anoise", | |
| "nsatur", | |
| "cellrelax", | |
| "funits", | |
| "print_force", | |
| "trajectory", | |
| "nhist", | |
| "dt_min", | |
| "dt_max", | |
| "strfact" | |
| ] | |
| }, | |
| "saddle_opt": { | |
| "type": "object", | |
| "properties": { | |
| "method": { | |
| "type": "string" | |
| }, | |
| "fmaxtol": { | |
| "type": "number" | |
| }, | |
| "alphax": { | |
| "type": "number" | |
| }, | |
| "condnum": { | |
| "type": "number" | |
| }, | |
| "precaution": { | |
| "type": "string" | |
| }, | |
| "lprint": { | |
| "type": "boolean" | |
| }, | |
| "dt_start": { | |
| "type": "number" | |
| }, | |
| "nit": { | |
| "type": "number" | |
| }, | |
| "dxmax": { | |
| "type": "number" | |
| }, | |
| "anoise": { | |
| "type": "number" | |
| }, | |
| "nsatur": { | |
| "type": "number" | |
| }, | |
| "cellrelax": { | |
| "type": "boolean" | |
| }, | |
| "funits": { | |
| "type": "number" | |
| }, | |
| "print_force": { | |
| "type": "boolean" | |
| }, | |
| "trajectory": { | |
| "type": "boolean" | |
| }, | |
| "nhist": { | |
| "type": "number" | |
| }, | |
| "dt_min": { | |
| "type": "number" | |
| }, | |
| "dt_max": { | |
| "type": "number" | |
| }, | |
| "strfact": { | |
| "type": "number" | |
| } | |
| }, | |
| "required": [ | |
| "method", | |
| "fmaxtol", | |
| "alphax", | |
| "condnum", | |
| "precaution", | |
| "lprint", | |
| "dt_start", | |
| "nit", | |
| "dxmax", | |
| "anoise", | |
| "nsatur", | |
| "cellrelax", | |
| "funits", | |
| "print_force", | |
| "trajectory", | |
| "nhist", | |
| "dt_min", | |
| "dt_max", | |
| "strfact" | |
| ] | |
| }, | |
| "saddle": { | |
| "type": "object", | |
| "properties": { | |
| "method": { | |
| "type": "string" | |
| }, | |
| "list_random_displace": { | |
| "type": "string" | |
| }, | |
| "dimsep": { | |
| "type": "number" | |
| }, | |
| "ampl": { | |
| "type": "number" | |
| }, | |
| "np_splsad": { | |
| "type": "number" | |
| }, | |
| "np_neb": { | |
| "type": "number" | |
| }, | |
| "ns2": { | |
| "type": "number" | |
| }, | |
| "vdtol": { | |
| "type": "number" | |
| }, | |
| "dt": { | |
| "type": "number" | |
| }, | |
| "htol": { | |
| "type": "number" | |
| }, | |
| "alphax": { | |
| "type": "number" | |
| }, | |
| "hybrid": { | |
| "type": "string" | |
| }, | |
| "docineb": { | |
| "type": "string" | |
| }, | |
| "doneb": { | |
| "type": "string" | |
| }, | |
| "pickbestanchorpoints": { | |
| "type": "string" | |
| }, | |
| "runstat": { | |
| "type": "string" | |
| }, | |
| "typintpol": { | |
| "type": "string" | |
| }, | |
| "fcalls_max": { | |
| "type": "number" | |
| }, | |
| "fmaxtol_splsad": { | |
| "type": "number" | |
| }, | |
| "fmaxtol_neb": { | |
| "type": "number" | |
| }, | |
| "dbar": { | |
| "type": "number" | |
| }, | |
| "stepsize": { | |
| "type": "number" | |
| }, | |
| "fnrmtol_coarse": { | |
| "type": "number" | |
| }, | |
| "nstep": { | |
| "type": "number" | |
| }, | |
| "bar_contract": { | |
| "type": "boolean" | |
| }, | |
| "dbar_contracted": { | |
| "type": "number" | |
| }, | |
| "fnrmtol_contracted": { | |
| "type": "number" | |
| }, | |
| "nstep_contract": { | |
| "type": "number" | |
| } | |
| }, | |
| "required": [ | |
| "method", | |
| "list_random_displace", | |
| "dimsep", | |
| "ampl", | |
| "np_splsad", | |
| "np_neb", | |
| "ns2", | |
| "vdtol", | |
| "dt", | |
| "htol", | |
| "alphax", | |
| "hybrid", | |
| "docineb", | |
| "doneb", | |
| "pickbestanchorpoints", | |
| "runstat", | |
| "typintpol", | |
| "fcalls_max", | |
| "fmaxtol_splsad", | |
| "fmaxtol_neb", | |
| "dbar", | |
| "stepsize", | |
| "fnrmtol_coarse", | |
| "nstep", | |
| "bar_contract", | |
| "dbar_contracted", | |
| "fnrmtol_contracted", | |
| "nstep_contract" | |
| ] | |
| }, | |
| "potential": { | |
| "type": "object", | |
| "properties": { | |
| "potential": { | |
| "type": "string" | |
| }, | |
| "cal_charge": { | |
| "type": "boolean" | |
| }, | |
| "cal_scn": { | |
| "type": "boolean" | |
| }, | |
| "potential_sec": { | |
| "type": "string" | |
| }, | |
| "boundary": { | |
| "type": "number" | |
| }, | |
| "ann_boundcheck": { | |
| "type": "string" | |
| }, | |
| "component_ff": { | |
| "type": "string" | |
| }, | |
| "sockinet": { | |
| "type": "number" | |
| }, | |
| "sockport": { | |
| "type": "number" | |
| }, | |
| "sockhost": { | |
| "type": "string" | |
| }, | |
| "ipiinet": { | |
| "type": "number" | |
| }, | |
| "ipiport": { | |
| "type": "number" | |
| }, | |
| "ipihost": { | |
| "type": "string" | |
| }, | |
| "ipiecutwf": { | |
| "type": "array", | |
| "items": { | |
| "type": "number" | |
| } | |
| }, | |
| "sockecutwf": { | |
| "type": "array", | |
| "items": { | |
| "type": "number" | |
| } | |
| }, | |
| "drift": { | |
| "type": "boolean" | |
| }, | |
| "add_repulsive": { | |
| "type": "boolean" | |
| }, | |
| "voids": { | |
| "type": "boolean" | |
| }, | |
| "core_rep": { | |
| "type": "boolean" | |
| }, | |
| "core_rep_par": { | |
| "type": "array", | |
| "items": { | |
| "type": "number" | |
| } | |
| }, | |
| "usewfgeo": { | |
| "type": "boolean" | |
| }, | |
| "usewfsoft": { | |
| "type": "boolean" | |
| }, | |
| "usewfmd": { | |
| "type": "boolean" | |
| }, | |
| "auto_kpt": { | |
| "type": "boolean" | |
| }, | |
| "kptmesh": { | |
| "type": "array", | |
| "items": { | |
| "type": "number" | |
| } | |
| }, | |
| "kptden": { | |
| "type": "array", | |
| "items": { | |
| "type": "number" | |
| } | |
| }, | |
| "ewald": { | |
| "type": "object", | |
| "properties": { | |
| "hx": { | |
| "type": "number" | |
| }, | |
| "hy": { | |
| "type": "number" | |
| }, | |
| "hz": { | |
| "type": "number" | |
| }, | |
| "alpha": { | |
| "type": "number" | |
| }, | |
| "ecut": { | |
| "type": "number" | |
| }, | |
| "ecutz": { | |
| "type": "number" | |
| }, | |
| "ecut_auto": { | |
| "type": "boolean" | |
| }, | |
| "rcut": { | |
| "type": "number" | |
| }, | |
| "rgcut": { | |
| "type": "number" | |
| }, | |
| "screening_factor": { | |
| "type": "number" | |
| }, | |
| "free_space": { | |
| "type": "number" | |
| }, | |
| "nsp": { | |
| "type": "number" | |
| }, | |
| "plane_voltageu": { | |
| "type": "number" | |
| }, | |
| "plane_voltagel": { | |
| "type": "number" | |
| }, | |
| "plane_voltageu_ac": { | |
| "type": "number" | |
| }, | |
| "frequency": { | |
| "type": "number" | |
| }, | |
| "gnrmtol": { | |
| "type": "number" | |
| }, | |
| "psolver": { | |
| "type": "string" | |
| }, | |
| "bigdft_kwald": { | |
| "type": "boolean" | |
| }, | |
| "ewald": { | |
| "type": "boolean" | |
| }, | |
| "cell_ortho": { | |
| "type": "boolean" | |
| }, | |
| "cell_ortho_noshift": { | |
| "type": "boolean" | |
| }, | |
| "ewald_tol": { | |
| "type": "number" | |
| }, | |
| "bias_type": { | |
| "type": "string" | |
| }, | |
| "external_field": { | |
| "type": "number" | |
| }, | |
| "dielec_const": { | |
| "type": "number" | |
| }, | |
| "dielec_const1": { | |
| "type": "number" | |
| }, | |
| "dielec_const2": { | |
| "type": "number" | |
| }, | |
| "cal_polar": { | |
| "type": "boolean" | |
| } | |
| }, | |
| "required": [ | |
| "hx", | |
| "hy", | |
| "hz", | |
| "alpha", | |
| "ecut", | |
| "ecutz", | |
| "ecut_auto", | |
| "rcut", | |
| "rgcut", | |
| "screening_factor", | |
| "free_space", | |
| "nsp", | |
| "plane_voltageu", | |
| "plane_voltagel", | |
| "plane_voltageu_ac", | |
| "frequency", | |
| "gnrmtol", | |
| "psolver", | |
| "bigdft_kwald", | |
| "ewald", | |
| "cell_ortho", | |
| "cell_ortho_noshift", | |
| "ewald_tol", | |
| "bias_type", | |
| "external_field", | |
| "dielec_const", | |
| "dielec_const1", | |
| "dielec_const2", | |
| "cal_polar" | |
| ] | |
| }, | |
| "confine": { | |
| "type": "object", | |
| "properties": { | |
| "confinement": { | |
| "type": "boolean" | |
| }, | |
| "nconfine": { | |
| "type": "number" | |
| }, | |
| "cartred": { | |
| "type": "string" | |
| }, | |
| "dim": { | |
| "type": "number" | |
| }, | |
| "exp": { | |
| "type": "number" | |
| }, | |
| "prefac": { | |
| "type": "number" | |
| }, | |
| "cut": { | |
| "type": "number" | |
| }, | |
| "av": { | |
| "type": "number" | |
| }, | |
| "eq": { | |
| "type": "number" | |
| }, | |
| "nat": { | |
| "type": "number" | |
| }, | |
| "atoms": { | |
| "type": "string" | |
| } | |
| }, | |
| "required": [ | |
| "confinement", | |
| "nconfine", | |
| "cartred", | |
| "dim", | |
| "exp", | |
| "prefac", | |
| "cut", | |
| "av", | |
| "eq", | |
| "nat", | |
| "atoms" | |
| ] | |
| }, | |
| "print_force": { | |
| "type": "boolean" | |
| } | |
| }, | |
| "required": [ | |
| "potential", | |
| "cal_charge", | |
| "cal_scn", | |
| "potential_sec", | |
| "boundary", | |
| "ann_boundcheck", | |
| "component_ff", | |
| "sockinet", | |
| "sockport", | |
| "sockhost", | |
| "ipiinet", | |
| "ipiport", | |
| "ipihost", | |
| "ipiecutwf", | |
| "sockecutwf", | |
| "drift", | |
| "add_repulsive", | |
| "voids", | |
| "core_rep", | |
| "core_rep_par", | |
| "usewfgeo", | |
| "usewfsoft", | |
| "usewfmd", | |
| "auto_kpt", | |
| "kptmesh", | |
| "kptden", | |
| "ewald", | |
| "confine", | |
| "print_force" | |
| ] | |
| }, | |
| "ann": { | |
| "type": "object", | |
| "properties": { | |
| "subtask": { | |
| "type": "string" | |
| }, | |
| "optimizer": { | |
| "type": "string" | |
| }, | |
| "approach": { | |
| "type": "string" | |
| }, | |
| "symfunc": { | |
| "type": "string" | |
| }, | |
| "nstep_opt": { | |
| "type": "number" | |
| }, | |
| "nstep_cep": { | |
| "type": "number" | |
| }, | |
| "alphax_q": { | |
| "type": "number" | |
| }, | |
| "alphax_r": { | |
| "type": "number" | |
| }, | |
| "nconf_rmse": { | |
| "type": "number" | |
| }, | |
| "ampl_rand": { | |
| "type": "number" | |
| }, | |
| "symfunc_type": { | |
| "type": "string" | |
| }, | |
| "syslinsolver": { | |
| "type": "string" | |
| }, | |
| "rgnrmtol": { | |
| "type": "number" | |
| }, | |
| "qgnrmtol": { | |
| "type": "number" | |
| }, | |
| "tol_incompatible": { | |
| "type": "array", | |
| "items": { | |
| "type": "number" | |
| } | |
| }, | |
| "ftol": { | |
| "type": "number" | |
| }, | |
| "normalization": { | |
| "type": "boolean" | |
| }, | |
| "bondbased": { | |
| "type": "boolean" | |
| }, | |
| "prefit": { | |
| "type": "boolean" | |
| }, | |
| "read_forces": { | |
| "type": "boolean" | |
| }, | |
| "restart_param": { | |
| "type": "boolean" | |
| }, | |
| "restart_iter": { | |
| "type": "number" | |
| }, | |
| "print_energy": { | |
| "type": "boolean" | |
| }, | |
| "fit_hoppint": { | |
| "type": "boolean" | |
| }, | |
| "save_symfunc_force": { | |
| "type": "boolean" | |
| }, | |
| "weight_hardness": { | |
| "type": "number" | |
| }, | |
| "save_symfunc_behnam": { | |
| "type": "boolean" | |
| }, | |
| "freeBC_direct": { | |
| "type": "boolean" | |
| }, | |
| "pickdiffconfs": { | |
| "type": "boolean" | |
| }, | |
| "dtol": { | |
| "type": "number" | |
| } | |
| }, | |
| "required": [ | |
| "subtask", | |
| "optimizer", | |
| "approach", | |
| "symfunc", | |
| "nstep_opt", | |
| "nstep_cep", | |
| "alphax_q", | |
| "alphax_r", | |
| "nconf_rmse", | |
| "ampl_rand", | |
| "symfunc_type", | |
| "syslinsolver", | |
| "rgnrmtol", | |
| "qgnrmtol", | |
| "tol_incompatible", | |
| "ftol", | |
| "normalization", | |
| "bondbased", | |
| "prefit", | |
| "read_forces", | |
| "restart_param", | |
| "restart_iter", | |
| "print_energy", | |
| "fit_hoppint", | |
| "save_symfunc_force", | |
| "weight_hardness", | |
| "save_symfunc_behnam", | |
| "freeBC_direct", | |
| "pickdiffconfs", | |
| "dtol" | |
| ] | |
| }, | |
| "dynamics": { | |
| "type": "object", | |
| "properties": { | |
| "nmd": { | |
| "type": "number" | |
| }, | |
| "nfreq": { | |
| "type": "number" | |
| }, | |
| "dt": { | |
| "type": "number" | |
| }, | |
| "temp": { | |
| "type": "number" | |
| }, | |
| "init_temp": { | |
| "type": "number" | |
| }, | |
| "md_method": { | |
| "type": "string" | |
| }, | |
| "print_force": { | |
| "type": "boolean" | |
| }, | |
| "restart": { | |
| "type": "boolean" | |
| }, | |
| "algo": { | |
| "type": "number" | |
| }, | |
| "integrator": { | |
| "type": "number" | |
| }, | |
| "presscomp": { | |
| "type": "number" | |
| }, | |
| "cellmass": { | |
| "type": "number" | |
| }, | |
| "auto_mdmin": { | |
| "type": "boolean" | |
| }, | |
| "mdmin_init": { | |
| "type": "number" | |
| }, | |
| "mdmin_min": { | |
| "type": "number" | |
| }, | |
| "mdmin_max": { | |
| "type": "number" | |
| }, | |
| "auto_mddt": { | |
| "type": "boolean" | |
| }, | |
| "dt_init": { | |
| "type": "number" | |
| }, | |
| "nit_per_min": { | |
| "type": "number" | |
| }, | |
| "encon": { | |
| "type": "boolean" | |
| }, | |
| "highest_freq": { | |
| "type": "number" | |
| }, | |
| "ntherm": { | |
| "type": "number" | |
| } | |
| }, | |
| "required": [ | |
| "nmd", | |
| "nfreq", | |
| "dt", | |
| "temp", | |
| "init_temp", | |
| "md_method", | |
| "print_force", | |
| "restart", | |
| "algo", | |
| "integrator", | |
| "presscomp", | |
| "cellmass", | |
| "auto_mdmin", | |
| "mdmin_init", | |
| "mdmin_min", | |
| "mdmin_max", | |
| "auto_mddt", | |
| "dt_init", | |
| "nit_per_min", | |
| "encon", | |
| "highest_freq", | |
| "ntherm" | |
| ] | |
| }, | |
| "bader": { | |
| "type": "object", | |
| "properties": { | |
| "method": { | |
| "type": "string" | |
| }, | |
| "filename": { | |
| "type": "string" | |
| }, | |
| "vacuum": { | |
| "type": "string" | |
| } | |
| }, | |
| "required": [ | |
| "method", | |
| "filename", | |
| "vacuum" | |
| ] | |
| }, | |
| "genconf": { | |
| "type": "object", | |
| "properties": { | |
| "subtask": { | |
| "type": "string" | |
| }, | |
| "cal_pot": { | |
| "type": "string" | |
| }, | |
| "nat_add": { | |
| "type": "number" | |
| }, | |
| "sat": { | |
| "type": "string" | |
| }, | |
| "amargin": { | |
| "type": "number" | |
| }, | |
| "dmin": { | |
| "type": "number" | |
| }, | |
| "dmax": { | |
| "type": "number" | |
| }, | |
| "npoint": { | |
| "type": "number" | |
| }, | |
| "fbmin": { | |
| "type": "number" | |
| }, | |
| "fbmax": { | |
| "type": "number" | |
| }, | |
| "volperatom_bounds": { | |
| "type": "array", | |
| "items": { | |
| "type": "number" | |
| } | |
| }, | |
| "ntry": { | |
| "type": "number" | |
| }, | |
| "ispg": { | |
| "type": "number" | |
| }, | |
| "ncells": { | |
| "type": "number" | |
| }, | |
| "nconf": { | |
| "type": "number" | |
| }, | |
| "nat_types_fu": { | |
| "type": "number" | |
| }, | |
| "list_fu": { | |
| "type": "array", | |
| "items": { | |
| "type": "number" | |
| } | |
| }, | |
| "rmin_pairs": { | |
| "type": "string" | |
| }, | |
| "variable_cell": { | |
| "type": "boolean" | |
| }, | |
| "nonorthogonal": { | |
| "type": "boolean" | |
| } | |
| }, | |
| "required": [ | |
| "subtask", | |
| "cal_pot", | |
| "nat_add", | |
| "sat", | |
| "amargin", | |
| "dmin", | |
| "dmax", | |
| "npoint", | |
| "fbmin", | |
| "fbmax", | |
| "volperatom_bounds", | |
| "ntry", | |
| "ispg", | |
| "ncells", | |
| "nconf", | |
| "nat_types_fu", | |
| "list_fu", | |
| "rmin_pairs", | |
| "variable_cell", | |
| "nonorthogonal" | |
| ] | |
| }, | |
| "conf_comp": { | |
| "type": "object", | |
| "properties": { | |
| "tol": { | |
| "type": "number" | |
| } | |
| }, | |
| "required": [ | |
| "tol" | |
| ] | |
| }, | |
| "testforces": { | |
| "type": "object", | |
| "properties": { | |
| "method": { | |
| "type": "string" | |
| } | |
| }, | |
| "required": [ | |
| "method" | |
| ] | |
| }, | |
| "single_point": { | |
| "type": "object", | |
| "properties": { | |
| "print_force": { | |
| "type": "boolean" | |
| }, | |
| "format": { | |
| "type": "string" | |
| }, | |
| "usesocket": { | |
| "type": "string" | |
| }, | |
| "sockinet": { | |
| "type": "number" | |
| }, | |
| "sockport": { | |
| "type": "number" | |
| }, | |
| "sockhost": { | |
| "type": "number" | |
| } | |
| }, | |
| "required": [ | |
| "print_force", | |
| "format", | |
| "usesocket", | |
| "sockinet", | |
| "sockport", | |
| "sockhost" | |
| ] | |
| }, | |
| "misc": { | |
| "type": "object", | |
| "properties": { | |
| "subtask": { | |
| "type": "string" | |
| }, | |
| "gaussian_width": { | |
| "type": "number" | |
| }, | |
| "pen_coeff": { | |
| "type": "number" | |
| }, | |
| "q_avg_target": { | |
| "type": "number" | |
| }, | |
| "boundcond": { | |
| "type": "string" | |
| }, | |
| "posinp": { | |
| "type": "string" | |
| } | |
| }, | |
| "required": [ | |
| "subtask", | |
| "gaussian_width", | |
| "pen_coeff", | |
| "q_avg_target", | |
| "boundcond", | |
| "posinp" | |
| ] | |
| }, | |
| "fit_elecpot": { | |
| "type": "object", | |
| "properties": { | |
| "ngto": { | |
| "type": "number" | |
| }, | |
| "iat_plot": { | |
| "type": "number" | |
| }, | |
| "gwe_per_type": { | |
| "type": "number" | |
| }, | |
| "q_per_type": { | |
| "type": "number" | |
| }, | |
| "alphax_q": { | |
| "type": "number" | |
| }, | |
| "alphax_a": { | |
| "type": "number" | |
| }, | |
| "alphax_r": { | |
| "type": "number" | |
| }, | |
| "pot_rmse_tol": { | |
| "type": "number" | |
| }, | |
| "cutoff_fit_elecpot": { | |
| "type": "boolean" | |
| } | |
| }, | |
| "required": [ | |
| "ngto", | |
| "iat_plot", | |
| "gwe_per_type", | |
| "q_per_type", | |
| "alphax_q", | |
| "alphax_a", | |
| "alphax_r", | |
| "pot_rmse_tol", | |
| "cutoff_fit_elecpot" | |
| ] | |
| }, | |
| "fingerprint": { | |
| "type": "object", | |
| "properties": { | |
| "method": { | |
| "type": "string" | |
| }, | |
| "rcut": { | |
| "type": "number" | |
| }, | |
| "dbin": { | |
| "type": "number" | |
| }, | |
| "sigma": { | |
| "type": "number" | |
| }, | |
| "nl": { | |
| "type": "number" | |
| }, | |
| "power": { | |
| "type": "number" | |
| }, | |
| "gaussfac1": { | |
| "type": "number" | |
| }, | |
| "gaussfac2": { | |
| "type": "number" | |
| }, | |
| "atnmax": { | |
| "type": "number" | |
| }, | |
| "natx": { | |
| "type": "number" | |
| }, | |
| "orbital": { | |
| "type": "string" | |
| }, | |
| "nexcut": { | |
| "type": "number" | |
| }, | |
| "principleev": { | |
| "type": "number" | |
| }, | |
| "molecules": { | |
| "type": "number" | |
| }, | |
| "expa": { | |
| "type": "number" | |
| }, | |
| "molsphere": { | |
| "type": "number" | |
| }, | |
| "widthcut": { | |
| "type": "number" | |
| }, | |
| "widthover": { | |
| "type": "number" | |
| } | |
| }, | |
| "required": [ | |
| "method", | |
| "rcut", | |
| "dbin", | |
| "sigma", | |
| "nl", | |
| "power", | |
| "gaussfac1", | |
| "gaussfac2", | |
| "atnmax", | |
| "natx", | |
| "orbital", | |
| "nexcut", | |
| "principleev", | |
| "molecules", | |
| "expa", | |
| "molsphere", | |
| "widthcut", | |
| "widthover" | |
| ] | |
| }, | |
| "system info": { | |
| "type": "object", | |
| "properties": { | |
| "ntypat": { | |
| "type": "number" | |
| }, | |
| "Ca": { | |
| "type": "number" | |
| }, | |
| "F": { | |
| "type": "number" | |
| } | |
| }, | |
| "required": [ | |
| "ntypat", | |
| "Ca", | |
| "F" | |
| ] | |
| }, | |
| "mpi started": { | |
| "type": "object", | |
| "properties": { | |
| "iproc_world": { | |
| "type": "number" | |
| }, | |
| "nproc_world": { | |
| "type": "number" | |
| }, | |
| "iproc": { | |
| "type": "number" | |
| }, | |
| "nproc": { | |
| "type": "number" | |
| } | |
| }, | |
| "required": [ | |
| "iproc_world", | |
| "nproc_world", | |
| "iproc", | |
| "nproc" | |
| ] | |
| }, | |
| "nthreads": { | |
| "type": "number" | |
| }, | |
| "random number generator": { | |
| "type": "object", | |
| "properties": { | |
| "iproc": { | |
| "type": "number" | |
| } | |
| }, | |
| "required": [ | |
| "iproc" | |
| ] | |
| }, | |
| "reading structures": { | |
| "type": "object", | |
| "properties": { | |
| "filename": { | |
| "type": "string" | |
| }, | |
| "nconf": { | |
| "type": "number" | |
| } | |
| }, | |
| "required": [ | |
| "filename", | |
| "nconf" | |
| ] | |
| }, | |
| "number of ANN": { | |
| "type": "number" | |
| }, | |
| "ANN architecture": { | |
| "type": "string" | |
| }, | |
| "symfunc numbers from input": { | |
| "type": "object", | |
| "properties": { | |
| "ng1": { | |
| "type": "number" | |
| }, | |
| "ng2": { | |
| "type": "number" | |
| }, | |
| "ng3": { | |
| "type": "number" | |
| }, | |
| "ng4": { | |
| "type": "number" | |
| }, | |
| "ng5": { | |
| "type": "number" | |
| }, | |
| "ng6": { | |
| "type": "number" | |
| } | |
| }, | |
| "required": [ | |
| "ng1", | |
| "ng2", | |
| "ng3", | |
| "ng4", | |
| "ng5", | |
| "ng6" | |
| ] | |
| }, | |
| "grid info": { | |
| "type": "object", | |
| "properties": { | |
| "ngpx": { | |
| "type": "number" | |
| }, | |
| "ngpy": { | |
| "type": "number" | |
| }, | |
| "ngpz": { | |
| "type": "number" | |
| }, | |
| "ngptot": { | |
| "type": "number" | |
| }, | |
| "nbgpx": { | |
| "type": "number" | |
| }, | |
| "nbgpy": { | |
| "type": "number" | |
| }, | |
| "nbgpz": { | |
| "type": "number" | |
| }, | |
| "hxx": { | |
| "type": "number" | |
| }, | |
| "hyx": { | |
| "type": "number" | |
| }, | |
| "hzx": { | |
| "type": "number" | |
| }, | |
| "hxy": { | |
| "type": "number" | |
| }, | |
| "hyy": { | |
| "type": "number" | |
| }, | |
| "hzy": { | |
| "type": "number" | |
| }, | |
| "hxz": { | |
| "type": "number" | |
| }, | |
| "hyz": { | |
| "type": "number" | |
| }, | |
| "hzz": { | |
| "type": "number" | |
| } | |
| }, | |
| "required": [ | |
| "ngpx", | |
| "ngpy", | |
| "ngpz", | |
| "ngptot", | |
| "nbgpx", | |
| "nbgpy", | |
| "nbgpz", | |
| "hxx", | |
| "hyx", | |
| "hzx", | |
| "hxy", | |
| "hyy", | |
| "hzy", | |
| "hxz", | |
| "hyz", | |
| "hzz" | |
| ] | |
| }, | |
| "inside get_beta_grid": { | |
| "type": "number" | |
| }, | |
| "CEP": { | |
| "type": "object", | |
| "properties": { | |
| "iter": { | |
| "type": "number" | |
| }, | |
| "epot_es": { | |
| "type": "number" | |
| }, | |
| "de": { | |
| "type": "number" | |
| }, | |
| "gnrm": { | |
| "type": "number" | |
| }, | |
| "stepsize": { | |
| "type": "number" | |
| } | |
| }, | |
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| "iter", | |
| "epot_es", | |
| "de", | |
| "gnrm", | |
| "stepsize" | |
| ] | |
| }, | |
| "CPU time": { | |
| "type": "object", | |
| "properties": { | |
| "iproc": { | |
| "type": "number" | |
| }, | |
| "hrs": { | |
| "type": "number" | |
| }, | |
| "min": { | |
| "type": "number" | |
| }, | |
| "sec": { | |
| "type": "number" | |
| } | |
| }, | |
| "required": [ | |
| "iproc", | |
| "hrs", | |
| "min", | |
| "sec" | |
| ] | |
| }, | |
| "mpi finalized": { | |
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| "properties": { | |
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| "type": "number" | |
| }, | |
| "nproc_world": { | |
| "type": "number" | |
| } | |
| }, | |
| "required": [ | |
| "iproc_world", | |
| "nproc_world" | |
| ] | |
| }, | |
| "Memory Consumption Report": { | |
| "type": "object", | |
| "properties": { | |
| "Tot. No. of Allocations": { | |
| "type": "number" | |
| }, | |
| "Tot. No. of Deallocations": { | |
| "type": "number" | |
| }, | |
| "Remaining Memory (B)": { | |
| "type": "number" | |
| }, | |
| "Memory occupation": { | |
| "type": "object", | |
| "properties": { | |
| "Peak Value (MB)": { | |
| "type": "number" | |
| }, | |
| "for the array": { | |
| "type": "string" | |
| }, | |
| "in the routine": { | |
| "type": "string" | |
| }, | |
| "Memory Peak of process": { | |
| "type": "string" | |
| } | |
| }, | |
| "required": [ | |
| "Peak Value (MB)", | |
| "for the array", | |
| "in the routine", | |
| "Memory Peak of process" | |
| ] | |
| } | |
| }, | |
| "required": [ | |
| "Tot. No. of Allocations", | |
| "Tot. No. of Deallocations", | |
| "Remaining Memory (B)", | |
| "Memory occupation" | |
| ] | |
| }, | |
| "Walltime since initialization": { | |
| "type": "string" | |
| }, | |
| "Max No. of dictionaries used": { | |
| "type": "number" | |
| }, | |
| "Number of dictionary folders allocated": { | |
| "type": "number" | |
| } | |
| }, | |
| "required": [ | |
| "Reference Paper", | |
| "Timestamp of this run", | |
| "main", | |
| "minhopp", | |
| "geopt", | |
| "geopt_prec", | |
| "saddle_opt", | |
| "saddle", | |
| "potential", | |
| "ann", | |
| "dynamics", | |
| "bader", | |
| "genconf", | |
| "conf_comp", | |
| "testforces", | |
| "single_point", | |
| "misc", | |
| "fit_elecpot", | |
| "fingerprint", | |
| "system info", | |
| "mpi started", | |
| "nthreads", | |
| "random number generator", | |
| "reading structures", | |
| "number of ANN", | |
| "ANN architecture", | |
| "symfunc numbers from input", | |
| "grid info", | |
| "inside get_beta_grid", | |
| "CEP", | |
| "CPU time", | |
| "mpi finalized", | |
| "Memory Consumption Report", | |
| "Walltime since initialization", | |
| "Max No. of dictionaries used", | |
| "Number of dictionary folders allocated" | |
| ] | |
| } | |
| }, | |
| "required": [ | |
| "index", | |
| "SLURM", | |
| "flame_in", | |
| "flame_log" | |
| ] | |
| } |
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