FModules/third_order_con.f90

[caolz]

I use CellConstructor to calculate thermal conductivity. After that, I encountered the following warning and it will keep outputting, resulting in my output file being hundreds of gigabytes in size, how can I solve this?

Fortran runtime warning: An array temporary was created for argument 'w_q2' of procedure 'lambda_dynamic_single'
At line 181 of file FModules/third_order_cond.f90
Fortran runtime warning: An array temporary was created for argument 'w_q3' of procedure 'lambda_dynamic_single'
At line 181 of file FModules/third_order_cond.f90

Here is code

from __future__ import print_function
from __future__ import division

import numpy as np
import cellconstructor as CC
import cellconstructor.Phonons
import cellconstructor.ForceTensor
import cellconstructor.ThermalConductivity
import time

dyn_prefix = 'final_dyn'
nqirr = 8

SSCHA_TO_MS = cellconstructor.ThermalConductivity.SSCHA_TO_MS
RY_TO_THZ = cellconstructor.ThermalConductivity.SSCHA_TO_THZ
dyn = CC.Phonons.Phonons(dyn_prefix, nqirr)

supercell = dyn.GetSupercell()

fc3 = CC.ForceTensor.Tensor3(dyn.structure, dyn.structure.generate_supercell(supercell), supercell)

d3 = np.load("d3.npy")
fc3.SetupFromTensor(d3)
fc3 = CC.ThermalConductivity.centering_fc3(fc3)

mesh = [10,10,10]
smear = 0.03/RY_TO_THZ

tc = CC.ThermalConductivity.ThermalConductivity(dyn, fc3, kpoint_grid = mesh, scattering_grid = mesh, smearing_scale = None,
smearing_type = 'constant', cp_mode = 'quantum', off_diag = False)

temperatures = np.linspace(200,1200,10,dtype=float)
start_time = time.time()
tc.setup_harmonic_properties(smear)
tc.write_harmonic_properties_to_file()

tc.calculate_kappa(mode = 'SRTA', temperatures = temperatures, write_lifetimes = True, gauss_smearing = True, offdiag_mode = 'wigner', kappa_filename = 'Thermal_conductivity_SRTA', lf_method = 'fortran-LA')

print('Calculated SSCHA kappa in: ', time.time() - start_time)

tc.calculate_kappa(mode = 'GK', write_lineshapes=False,
ne = 1000, temperatures = temperatures,
kappa_filename = 'Thermal_conductivity_GK')

print('Calculated SSCHA kappa in: ', time.time() - start_time)
# Save ThermalConductivity object for postprocessing.
tc.save_pickle()

[mesonepigreco]

@DjordjeDangic any idea? I believe it happened also to me but simply ignored it not redirecting the output. Anyway it could be annoying and should be fixed.

[caolz]

Yes, I ended up directing the error message to dev/null.

[mesonepigreco]

Yes, I see. I write the solution if someone else finds the same problem.
With the following line, you can redirect to /dev/null (i.e., avoiding writing the error messages or warnings on a file)

python your_script.py  2>/dev/null

But I will raise an issue out of this question because the problem should be addressed.