50.00% of output was not generated for this module and tolerance was set to 0.00%.

[Yuanhang2024]

Describe the bug [2024-05-04 22:03:31,746 libutil ERROR] 50.00% of output was not generated for this module and tolerance was set to 0.00%.

To Reproduce Running with Config below:

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Protein-ligand docking example

directory in which the scoring will be done

run_dir = "Nb17-ID3239"

execution mode

mode = "local" ncores = 40

in which queue the jobs should run, if nothing is defined

it will take the system's default

queue = "short"

concatenate models inside each job, concat = 5 each .job will produce 5 models

concat = 5

Limit the number of concurrent submissions to the queue

queue_limit = 100

molecules to be docked

molecules = [ "data/6vxf_ABCG2.pdb", "data/CycPeptMPDB_ID_3239_ChainB.pdb" ]

====================================================================

[topoaa] autohis = true ligand_param_fname = "data/ligand-prodrg.param" ligand_top_fname = "data/ligand-prodrg.top" delenph = false

[rigidbody] tolerance = 5 ambig_fname = "data/ambig-active-rigidbody.tbl" ligand_param_fname = "data/ligand-prodrg.param" ligand_top_fname = "data/ligand-prodrg.top" sampling = 20 w_vdw = 1.0

[caprieval]

[seletop] select = 200

[caprieval]

[flexref] tolerance = 5 ambig_fname = "data/ambig-passive.tbl" ligand_param_fname = "data/ligand-prodrg.param" ligand_top_fname = "data/ligand-prodrg.top" mdsteps_rigid = 0 mdsteps_cool1 = 0

[caprieval]

[rmsdmatrix] resdic_A = [247,248,249,250,251,269,270,271,272,273,274,275,276,277,278,279,280,281,282,283,284,285,] resdic_B = [ 1 ]

[clustrmsd] criterion = 'maxclust' n_clusters = 4 # the number of clusters to be formed

[seletopclusts] top_models = 4

[caprieval]

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Expected behavior A clear and concise description of what you expected to happen.

Configuration (optional - remove if not relevant)

• OS:CentOS