Dear Ahn
LAMMPS will not allow you to use “kspace pppm” when using “boundary p f p”, but that’s not the reason for the error message you are getting. I tried running moltemplate on your files and looking at them in VMD (moltemplate -vmd system.lt). It looks like your Y boundary is too small, and your Z boundary is too big:
You can display the location of the boundary conditions by selecting the “Extensions”->“Tk Console” menu option and entering:
pbc box
Generally speaking you can edit your DATA file to correct this. Since you used moltemplate to generate your data file, I’ll make changes to your moltemplate file (“system.lt”) instead
But I don’t mean to suggest that it is necessary to use moltemplate to build these kinds of systems. The changes you would make in a LAMMPS data file are exactly the same as the changes I am making below.
— Anyway, try editing your system.lt file, and changing this: —
write_once(“Data Boundary”) {
boundary p f p
0.0 36.500 xlo xhi
0.0 36.500 ylo yhi
0.0 73.000 zlo zhi
region simbox block -18.225 18.225 -18.225 18.225 0.0 72.900
}
----- to this: -----
write_once(“Data Boundary”) {
0.0 36.500 xlo xhi
0.0 73.000 ylo yhi
0.0 36.000 zlo zhi
}
region simbox block -18.225 18.225 -18.225 18.225 0.0 72.900
write_once(“In Init”) {
boundary p f p
}