Prof. Kohlmeyer,
I submitted my job to the nanohub website which uses a recent version of lammps and I think there should not be any problem with its compilation and installation. However, I get the same error as before :
LAMMPS (9 Dec 2014)
Reading data file ...
triclinic box = (0 0 0) to (24.61 21.3129 67.08) with tilt (-12.305 0 0)
1 by 1 by 6 MPI processor grid
reading atoms ...
4000 atoms
Finding 1-2 1-3 1-4 neighbors ...
0 = max # of 1-2 neighbors
0 = max # of 1-3 neighbors
0 = max # of 1-4 neighbors
1 = max # of special neighbors
ERROR: Incorrect args for pair coefficients (../pair_tersoff.cpp:275)
So, probably the problem is related to the atom data file. Here is my atom data file in attach. If I do not use the hybrid style this data file does not show any problem. Do you see any problem with the atom data file for hybrid style?
Best regards,
Nima Pirouzmand
structure.dat (212 KB)
Prof. Kohlmeyer,
I submitted my job to the nanohub website which uses a recent version of
i would not call a software from 2014 "recent", but it has the feature
you would need.
lammps and I think there should not be any problem with its compilation and
installation. However, I get the same error as before :
LAMMPS (9 Dec 2014)
Reading data file ...
triclinic box = (0 0 0) to (24.61 21.3129 67.08) with tilt (-12.305 0 0)
1 by 1 by 6 MPI processor grid
reading atoms ...
4000 atoms
Finding 1-2 1-3 1-4 neighbors ...
0 = max # of 1-2 neighbors
0 = max # of 1-3 neighbors
0 = max # of 1-4 neighbors
1 = max # of special neighbors
ERROR: Incorrect args for pair coefficients (../pair_tersoff.cpp:275)
So, probably the problem is related to the atom data file. Here is my atom
data file in attach. If I do not use the hybrid style this data file does
not show any problem. Do you see any problem with the atom data file for
hybrid style?
i told you before, i am not a psychic and don't own a crystal ball.
also, it is not my job to do your thinking and debugging for you.
whether the data file is appropriate depends on the input file and
settings in the data file are dependent on your input.
most scientific software packages follow the GI-GO principle. it is up
to you to produce meaningful input for what you want to simulate. that
requires care and thinking to input consistent data. since LAMMPS as a
simulation software is extremely flexible, it can spot inconsistencies
only up to a certain degree. if you had an input that worked, you have
to look at the changes you made and figure out how they made the input
inconsistent with the rest or what is in there that LAMMPS doesn't
like. the LAMMPS documentation describes everything in great detail.
i have shown you how to correct the mistakes you had in the input you
provided. the rest is up to you.
axel.