[lammps-users] Lammps run error: out of range atoms

Dear professor,
I am using Lammps to simulate a system composed of water and methane at NPT ensemble. But recently, I’ve found a run error, and looked it up in manual to check my input script over and over again. Unfortunately, I am not able to find what wrong with input script is. So I am wondering if you could give me some instructions. The files attached are input script, data file, as well as the output info. Gratitude for your concern!
Best
Tang

in.ch4 (1.34 KB)

data.data (45.3 KB)

log.lammps (235 KB)

2011/3/5 tlx0509236.happy <[email protected]>:

Dear professor,
I am using Lammps to simulate a system composed of water and methane at NPT
ensemble. But recently, I've found a run error, and looked it up in manual
to check my input script over and over again. Unfortunately, I am not able
to find what wrong with input script is. So I am wondering if you could give
me some instructions. The files attached are input script, data file, as
well as the output info. Gratitude for your concern!

i cannot reproduce this with the current version of lammps.
please upgrade and try again.

axel.

2011/3/5 tlx0509236.happy <[email protected]>:

Dear professor,
I am using Lammps to simulate a system composed of water and methane at NPT
ensemble. But recently, I've found a run error, and looked it up in manual
to check my input script over and over again. Unfortunately, I am not able
to find what wrong with input script is. So I am wondering if you could give
me some instructions. The files attached are input script, data file, as
well as the output info. Gratitude for your concern!

please also note, that it looks as if your parameters are not proper.
check out the trajectory in a visualization program. your methanes
look very strange.

axel.