Dear professor,
There displays an error when an NPT simulation is run, the details are:
LAMMPS (23 Aug 2010)
Scanning data file …
4 = max bonds/atom
6 = max angles/atom
Reading data file …
orthogonal box = (-3.3562 -3.181 -3.2099) to (26.4202 26.9708 26.1994)
1 by 1 by 1 processor grid
1388 atoms
960 bonds
688 angles
Finding 1-2 1-3 1-4 neighbors …
4 = max # of 1-2 neighbors
3 = max # of 1-3 neighbors
3 = max # of 1-4 neighbors
4 = max # of special neighbors
1388 atoms in group all
1128 atoms in group water
260 atoms in group methane
Finding SHAKE clusters …
0 = # of size 2 clusters
0 = # of size 3 clusters
0 = # of size 4 clusters
376 = # of frozen angles
PPPM initialization …
G vector = 0.30131
grid = 25 25 24
stencil order = 5
RMS precision = 7.38705e-06
brick FFT buffer size/proc = 38148 15000 17340
Setting up run …
Memory usage per processor = 14.4062 Mbytes
Step Temp Press Volume TotEng
0 356.69634 -nan 26404.024 6.5705214e+53
ERROR: Out of range atoms - cannot compute PPPM
The attached are input and data files.
I have referred to the manual, it says there are probably two reasons causing this problem: one is missing pairwise interaction, and the other is that an atom has moved far outside a processor’s sub-domain or even the simulation box, which indicates bad physics,e.g. due to highly overlapping atoms, too large a timestep, etc.
I still have no notions how to correct my input file. Could you give me some instructions?
Best
Tang
in.ch4 (1.25 KB)
data2.data (135 KB)