[ase-users] Vibration analysis

[Osvalds Verners]

Dear ASE users,

 

I would like to ask how I could obtain any details about segmentation faults
upon running vibrational mode calculations using the following input
(vib.eq.pckl seems to get written):

 

from ase.io import read

from ase import Atoms

from ase.calculators.lammpslib import LAMMPSlib

from ase.vibrations import Vibrations

C = read("coord.minim")

cmds = ["pair_style reax/c control.lmp safezone 2.0","pair_coeff * *
ffield.dat C","fix 2 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c"]

header = ["units real","atom_style charge","atom_modify map array"]

lcalc = LAMMPSlib(lmpcmds = cmds, lammps_header = header, log_file =
"./log.lammps.ase")

C.calc = lcalc

C.set_pbc(True)

vib = Vibrations(C)

vib.run()

 

I should mention that a second consecutive calculation (e.g.,
get_potential_energy after get_forces) also yields segmentation faults,
although separate identical calculations work fine.

 

Best regards,

 

Osvalds

 

 

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