Dear LAMMPS users,
Hi, I met an error when trying to run the capillary graphene nanotube using LAMMPS. I used the code found at Moltemplate examples http://www.moltemplate.org/visual_examples.html, I downloaded LAMMPS on LInux according to http://lammps.sandia.gov/workshops/Aug15/PDF/tutorial_Lane_handout.pdf. I changed the name of the run.in.nvt file to in.nvt. I ran the model using the command of …/…/src/lmp_mpi < in.nvt but here is what is showed:
orthogonal box = (-15.9868 -14.91 0) to (15.9868 14.91 80)
1 by 1 by 1 MPI processor grid
reading atoms …
2454 atoms
scanning bonds …
2 = max bonds/atom
scanning angles …
1 = max angles/atom
reading bonds …
972 bonds
reading angles …
486 angles
Finding 1-2 1-3 1-4 neighbors …
special bond factors lj: 0 0 0
special bond factors coul: 0 0 0
2 = max # of 1-2 neighbors
1 = max # of 1-3 neighbors
1 = max # of 1-4 neighbors
2 = max # of special neighbors
996 atoms in group Cgraphene
1458 atoms in group spce
ERROR: Unknown fix style shake (…/modify.cpp:893)
Last command: fix fShakeSPCE spce shake 0.0001 10 100 b 1 a 1
I checked the run.in.nvt and there’s no line about “fix fShakeSPCE spce shake 0.0001 10 100 b 1 a 1” I’m very confused.
Jack
Dear LAMMPS users,
Hi, I met an error when trying to run the capillary graphene nanotube using LAMMPS. I used the code found at Moltemplate examples http://www.moltemplate.org/visual_examples.html, I downloaded LAMMPS on LInux according to http://lammps.sandia.gov/workshops/Aug15/PDF/tutorial_Lane_handout.pdf. I changed the name of the run.in.nvt file to in.nvt. I ran the model using the command of …/…/src/lmp_mpi < in.nvt but here is what is showed:
[…]
ERROR: Unknown fix style shake (…/modify.cpp:893)
Last command: fix fShakeSPCE spce shake 0.0001 10 100 b 1 a 1
I checked the run.in.nvt and there’s no line about “fix fShakeSPCE spce shake 0.0001 10 100 b 1 a 1” I’m very confused.
you have to look at in.nvt, since that is what you used in your command line. but also check carefully if it has any “include” commands. thus the command may not be in in.nvt, but in a different file included by in.nvt.
at any rate, LAMMPS doesn’t make this kind of stuff up. if you get an error like that, then you did feed LAMMPS that line somehow.
in addition, that error means, that you forgot to install/compile a required package (RIGID in this case).
axel.
Hi all, actually when I removed all my LAMMPS files and rebuild them again, the …/…/src/lmp_mpi < in.nvt worked fine. Can someone please explain why that would happen? Thanks!
Jack