Hello,
I’m a Graduate student at UCCS trying to get familiar with lammps in order to run some simulations to predict certain values for experiments. In order to get familiar with lammps , I was instructed to run some examples on the website. I’m trying run the indenter example but the input file provided makes lammps give me an error message.
WARNING: OMP_NUM_THREADS environment is not set. (…/comm.cpp:89)
using 1 OpenMP thread(s) per MPI task
Lattice spacing in x,y,z = 1.1327 1.96189 1.1327
Created orthogonal box = (0 0 -0.283174) to (22.6539 19.6189 0.283174)
1 by 1 by 1 MPI processor grid
ERROR: Illegal create_atoms command (…/create_atoms.cpp:65)
I’m using lammps (12 May 2015) and I have attached the input file to this email.
Also, I ultimately want to use lammps to simulate polymer chains to find viscosity. Has anyone worked on simulating polymer chains in lammps? Also, are there any papers/place to find potentials of different polymers or maybe the potentials of the bonds that form the polymer to input into lammps?
Thanks,
Faraz Saleem
indent.txt (1.01 KB)
Hello,
I'm a Graduate student at UCCS trying to get familiar with lammps in order
to run some simulations to predict certain values for experiments. In order
to get familiar with lammps , I was instructed to run some examples on the
website. I'm trying run the indenter example but the input file provided
on *what* website/URL exactly did you retrieve this input from?
the input you have differs significantly from the example input in
examples/indent/in.indent of the current LAMMPS distribution.
makes lammps give me an error message.
WARNING: OMP_NUM_THREADS environment is not set. (../comm.cpp:89)
using 1 OpenMP thread(s) per MPI task
Lattice spacing in x,y,z = 1.1327 1.96189 1.1327
Created orthogonal box = (0 0 -0.283174) to (22.6539 19.6189 0.283174)
1 by 1 by 1 MPI processor grid
ERROR: Illegal create_atoms command (../create_atoms.cpp:65)
I'm using lammps (12 May 2015) and I have attached the input file to this
email.
as indicated by the error message, the input you have has a bug in the
line with the "create_atoms" command.
Also, I ultimately want to use lammps to simulate polymer chains to find
viscosity. Has anyone worked on simulating polymer chains in lammps? Also,
are there any papers/place to find potentials of different polymers or maybe
the potentials of the bonds that form the polymer to input into lammps?
there are *plenty* of publications on simulation of polymer chains at
many different levels of detail and complexity. just do a literature
search and you will see.
computing viscosity is a separate issue. i strongly advise to first
learn about and practice simulations with polymers separately from
computing viscosity, then learn measuring viscosity from MD with a
simple atomic system and only if you are comfortable with either and
feel competent, do simulations combining both. you also should find a
competent tutor that can help review what you are doing.
axel.