[lammps-users] Error minimizing nanotube

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1

Hey LAMMPS Users,

I have attached a file that minimizes a double-wall carbon nanotube, which is also attached. I have used it on other smaller lengths of DWNTs with no issues until I tried one of 1 um in length where I get a ‘segmentation fault–address not mapped’ error–the energies are all ‘nan’. I wanted to know is this error is inherent to my system or does someone else get the same error.

Thanks for the help.

Ebonee

in.minimize (837 Bytes)

dwnt466560-10,10-1um+b.gz (2.7 MB)

2

I get NANs on step 0, so I presume your initial
geometry is bad.

Steve

3

ebonee,

please check your simulation box dimensions.
it looks as if you have overlapping atoms in z-direction.

if i load the data file with f f f boundary conditions,
lammps complains about missing atoms (indicating
atoms outside the cell) and if i load the data file into
VMD and perform a minmax measurements, the
maximum z value is found to be 6.2 angstrom longer
than what you are using.

cheers,
     axel.

4

Axel,

Thanks…the box size was the issue. It’s always something simple, right?

Ebonee