Commit b8dc404d authored by Evelyne Deplazes's avatar Evelyne Deplazes

error message from running umbrella_integration with -c flag for

convergence analysis
parent 742e917f
imb15-010601-lt:umbrella_integration e.deplazes$ python umbrella_integration.py -i test_data/protein_system/protein_system_merged_ui_input.dat -n 50 -m 3.2 6.9 -r left -o test_data/protein_system/pmfUI.dat -p -w test_data/protein_system/derivatives.dat -c
['test_data/protein_system/protein_system_merged_ui_input.dat']
25-10-2016 08:31:23: reading: test_data/protein_system/protein_system_merged_ui_input.dat
25-10-2016 08:31:30: Distance between umbrellas 0.1 nm is within the recommended cutoff of 3/sqrt(BETA*K_fc) = 0.211 nm: Johannes Kastner and Walter Thiel 2006 (DOI: 10.1063/1.2206775)
25-10-2016 08:31:30: Foce constant was: 500 kJ mol-1 nm-2
25-10-2016 08:31:30: Umbrella equilibrium points used: 3.55 - 3.45
25-10-2016 08:31:30: Distance between umbrellas 0.2 nm is within the recommended cutoff of 3/sqrt(BETA*K_fc) = 0.211 nm: Johannes Kastner and Walter Thiel 2006 (DOI: 10.1063/1.2206775)
25-10-2016 08:31:30: Foce constant was: 500 kJ mol-1 nm-2
25-10-2016 08:31:30: Umbrella equilibrium points used: 5.25 - 5.05
Traceback (most recent call last):
File "umbrella_integration.py", line 664, in <module>
derivatives_file=derivatives_file)
File "umbrella_integration.py", line 169, in main
convergence_results = run_convergence_analysis(input_data, output_dir, CACHE_CONVERGENCE_ANALYSIS.format(path_id=cache_path))
File "umbrella_integration.py", line 398, in run_convergence_analysis
mu, sigma, convergence_robustness, truncation_index, block_size_index = convergence_analysis(timeScale="ps", xs=window_data["time"], ys=window_data["com"], log=logging, fig=fig)
File "../convergence_analysis/runAnalysis.py", line 29, in run
mu, errEst, convBlkSize = blkAvErrorEst(feData.time[:], feData.dvdl[:], log=log, fig=fig)
File "../convergence_analysis/samplingConv.py", line 28, in blkAvErrorEst
sizes, stds, ns = blkAvs(time, dvdl)
File "../convergence_analysis/samplingConv.py", line 173, in blkAvs
dvdlBlks = getBlocks(dvdl, blkSizeIndex)
File "../convergence_analysis/genLibMData.py", line 116, in getBlocks
blockBoundaries = range(0, len(y)+1, blockIndexSize)
ValueError: range() step argument must not be zero
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