Hi,
The error message is as following:
LAMMPS (14 Mar 2011)
Scanning data file ...
2 = max bonds/atom
1 = max angles/atom
Reading data file ...
orthogonal box = (0 0 -15) to (40 40 40)
2 by 2 by 2 processor grid
4600 atoms
2000 bonds
1000 angles
Finding 1-2 1-3 1-4 neighbors ...
2 = max # of 1-2 neighbors
1 = max # of 1-3 neighbors
1 = max # of 1-4 neighbors
2 = max # of special neighbors
2000 atoms in group hy
1000 atoms in group ox
800 atoms in group Mg
800 atoms in group o2
3000 atoms in group water
1600 atoms in group lowall
PPPM initialization ...
G vector = 0.305154
grid = 36 36 45
stencil order = 5
RMS precision = 6.32488e-06
brick FFT buffer size/proc = 22599 7776 12555
ERROR: Cannot use FFTs with FFT_NONE set
ERROR on proc 0: Could not create 3d FFT plan
Hi,
The error message is as following:
LAMMPS (14 Mar 2011)
this is a *very* old version of LAMMPS.
nobody will help you with any problems with that.
Scanning data file ...
2 = max bonds/atom
1 = max angles/atom
Reading data file ...
orthogonal box = (0 0 -15) to (40 40 40)
2 by 2 by 2 processor grid
4600 atoms
2000 bonds
1000 angles
Finding 1-2 1-3 1-4 neighbors ...
2 = max # of 1-2 neighbors
1 = max # of 1-3 neighbors
1 = max # of 1-4 neighbors
2 = max # of special neighbors
2000 atoms in group hy
1000 atoms in group ox
800 atoms in group Mg
800 atoms in group o2
3000 atoms in group water
1600 atoms in group lowall
PPPM initialization ...
G vector = 0.305154
grid = 36 36 45
stencil order = 5
RMS precision = 6.32488e-06
brick FFT buffer size/proc = 22599 7776 12555
ERROR: Cannot use FFTs with FFT_NONE set
well, if this error message is not saying it all,
then i don't know what else. the code *is*
telling you that FFT_NONE was used to compile
it and thus no FFT support is available and hence
kspace_style pppm and its derivatives are not available.
ERROR on proc 0: Could not create 3d FFT plan
why did you only quote this line and not the other?
this is a clear case of PEBCAC.
[...]
The only thing i know is that i applied 8 processsors with total memory of 16000M. It is a public parallell platform built by our department. I didnt find any FFTs package in my directory. Thanks a lot!
Does this mean i need to install FFTs and link it with Lammps?
first of all, you should upgrade LAMMPS to a current version.
the version that you are using has no FFT support compiled in.
as i was stating before. in the current version of LAMMPS, you
will *always* have FFT support. you can also link in an external
FFT library like fftw (version 3 or version 2) and a few others.
how to compile LAMMPS is documented in the manual.
axel.