Comments (4)
@Lillejanur, can you provide the inputs to reproduce the error?
from catmap.
Yes, of course. Please find attached the files.
inputs.zip
from catmap.
@Lillejanur, I have just run your MKM on a linux machine without any issues.
rootfinding_iteration_4: fail - stagnated or diverging (residual = 2501228228.5012946)
minresid_iteration_0: fail - [623.15,-1.00] using coverages from [623.15,-1.00]; initial residual was 1298433859320.3535 (residual = 2501228228.5012946)
rootfinding_iteration_6: fail - stagnated or diverging (residual = 89808.91426886935)
minresid_iteration_1: fail - [623.15,-1.00] using coverages from [623.15,-1.00]; initial residual was 12571182661550.072 (residual = 89808.91426886935)
minresid_iteration_2: success - [623.15,-1.00] using coverages from [623.15,-1.00]
minresid_iteration_0: success - [598.15,-1.00] using coverages from [598.15,-1.00]
minresid_iteration_0: success - [573.15,-1.00] using coverages from [573.15,-1.00]
minresid_iteration_0: success - [548.15,-1.00] using coverages from [548.15,-1.00]
minresid_iteration_0: success - [523.15,-1.00] using coverages from [523.15,-1.00]
minresid_iteration_0: success - [498.15,-1.00] using coverages from [498.15,-1.00]
minresid_iteration_0: success - [473.15,-1.00] using coverages from [473.15,-1.00]
minresid_iteration_0: success - [448.15,-1.00] using coverages from [448.15,-1.00]
minresid_iteration_0: success - [423.15,-1.00] using coverages from [423.15,-1.00]
mapper_iteration_1: status - 0 points do not have valid solution.
descriptors [623.15, -1.0]
intermediates ('CH_f', 'COH_f', 'C_f', 'H_h', 'CH2O_s', 'CH2_s', 'CH3O_s', 'CH3_s', 'CHO_s', 'COOH_s', 'CO_s', 'H2COOH_s', 'H2O_s', 'HCOOH_s', 'HCOO_s', 'OH_s', 'O_s')
coverages [4.829315367489012e-15, 2.812481121488104e-19, 8.965626971970323e-13, 0.3223503173748633, 9.661292367592998e-21, 4.658942635078617e-17, 2.0278570697150554e-21, 1.1657375678668861e-17, 2.525346443019582e-16, 2.850113056570854e-12, 8.626063346795594e-08, 8.53219163801225e-23, 6.578914416583461e-14, 2.225613580532355e-15, 1.0507053826550442e-05, 2.662248142153112e-05, 1.9829322574838473e-05]
('g', 's', 'f', 'h')
Could you list the versions of the main CatMAP dependencies you have installed?
Dependencies
python 3.7.5
numpy 1.17.0
scipy 1.3.1
mpamath 1.0.0
from catmap.
from catmap.
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from catmap.