Dear lammps users,
I’m trying to run a test case of gayberne potential with lammps version 4Jan19 on Ubuntu.
Please find attached a minimal working datafile and runfile. It simply tries to dump a frame.
The seg fault happens when trying to assign shape to particles “set group all shape 1 1 1”.
I’d appreciate your comments.
Best,
Jamal
data.dat (5.43 KB)
runfile (254 Bytes)
Dear lammps users,
I'm trying to run a test case of gayberne potential with lammps version 4Jan19 on Ubuntu.
Please find attached a minimal working datafile and runfile. It simply tries to dump a frame.
The seg fault happens when trying to assign shape to particles "set group all shape 1 1 1".
your data file is not consistent with the set shape command. in the
header file, it is missing the "ellipsoids" keyword indicating how
many of the particles are ellipsoids and not point particles. and for
those ellipsoid particles, a section Ellipsoids with the ellipsoid
parameters is required. since those settings are missing, the
corresponding data structures are not allocated and hence the segfault
when trying to change them.
now the read_data command should be checking that you have defined
particles with an ellipsoid flag value of 1 even though you have not
reserved any space for ellipsoids.
this is a bug in LAMMPS and needs to be fixed. i also noticed while
checking out your input, that the write_data command is faulty as well
in that it does not write out a correct data file since it is omitting
the ellipsoids header flag and the Ellipsoids section as well.
axel.
FYI, i created a bug report with your information in the LAMMPS github
issue tracker. you can see progress how and when the situation is
addressed at https://github.com/lammps/lammps/issues/1327