Hi all,
I want to simulate polymer supercell in LAMMPS. However, the job always failed. When I change the model smaller, it can work well. Is there any limitation of the number of bond, angle, dihedral and improper?
Kind regards,
MC.
The only limitation is that the # of total atoms be < 2^31 = 2 billion
if you have bonds, angles, etc defined.
Steve
Hi all,
I want to simulate polymer supercell in LAMMPS. However, the job always
failed. When I change the model smaller, it can work well. Is there any
limitation of the number of bond, angle, dihedral and improper?
based on previous experience, the chance of this being
cause from having too many bonds/angles/dihedrals/impropers
is *extremely* unlikely. chances are the reason is something
else, but since you are not sharing your input with the list,
nobody can tell but you. if you want help debugging, you have
to provide facts, not speculation.
axel.
Hi Axel,
The model system includes:
21652 atoms
22186 bonds
44040 angles
66666 dihedrals
27960 impropers
The top part of the script file is:
units real
dimension 3
boundary p p p
atom_style molecular
neighbor 0.5 bin
neigh_modify every 1 delay 1
bond_style class2
angle_style class2
dihedral_style class2
improper_style class2
pair_style lj/class2 10.0
read_data G-PE_1.data
However, when I submitted the job, the job failed and the content in log file is:
LAMMPS (20 Aug 2011)
Scanning data file ...
3 = max bonds/atom
6 = max angles/atom
12 = max dihedrals/atom
4 = max impropers/atom
Reading data file ...
orthogonal box = (0 0 0) to (59.64 61.5 50)
2 by 5 by 1 processor grid
21652 atoms
22186 bonds
44040 angles
66666 dihedrals
The job failed before finished reading the data file.
MC.
Hi Axel,
The model system includes:
21652 atoms
22186 bonds
44040 angles
66666 dihedrals
27960 impropersThe top part of the script file is:
units real
dimension 3
boundary p p p
atom_style molecular
neighbor 0.5 bin
neigh_modify every 1 delay 1
bond_style class2
angle_style class2
dihedral_style class2
improper_style class2
pair_style lj/class2 10.0
read_data G-PE_1.dataHowever, when I submitted the job, the job failed and the content in log file is:
LAMMPS (20 Aug 2011)
Scanning data file ...
3 = max bonds/atom
6 = max angles/atom
12 = max dihedrals/atom
4 = max impropers/atom
Reading data file ...
orthogonal box = (0 0 0) to (59.64 61.5 50)
2 by 5 by 1 processor grid
21652 atoms
22186 bonds
44040 angles
66666 dihedralsThe job failed before finished reading the data file.
so have you checked whether the data file is correct??
that would be my first concern.
this system is *far* too small to run into any size constraints.
for a more detailed assessment, there is still
too little information.
axel.