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Table logger logs positive values that are very close to 0 as 0.000... instead of with scientific notation.
Script
# I found this bug when I was logging harmonic bond energy for calculating free energies with the Einstein molecule method. When the spring is set to a very small value, the harmonic bond energy is logged as 0.# Below is the code only associated with creating the table loggerlogger=hoomd.logging.Logger(categories=['scalar'])
logger.add(sim, quantities=['timestep'])
logger.add(thermodynamic_properties, quantities=['kinetic_temperature', 'pressure', 'volume', 'potential_energy'])
logger.add(potential, quantities=['energy'])
logger.add(harmonic, quantities=['energy'])
data_file=open(f'data.log', mode='w', newline='\n')
data_logger=hoomd.write.Table(output=data_file,
trigger=hoomd.trigger.Periodic(period=100, phase=0),
logger=logger,
header_sep='_',
delimiter='\t')
sim.operations.writers.append(data_logger)
sim.run(500)
Input files
No response
Output
# md_bond_Harmonic_energy
0.00000
Expected output
With a gsd logger, this value is around 2.3568318406061576e-14
Platform
GPU
Installation method
glotzerlab-software container
HOOMD-blue version
3.10.0
Python version
3.9.5
The text was updated successfully, but these errors were encountered:
Description
Table logger logs positive values that are very close to 0 as 0.000... instead of with scientific notation.
Script
Input files
No response
Output
# md_bond_Harmonic_energy 0.00000
Expected output
With a gsd logger, this value is around 2.3568318406061576e-14
Platform
GPU
Installation method
glotzerlab-software container
HOOMD-blue version
3.10.0
Python version
3.9.5
The text was updated successfully, but these errors were encountered: