Error in emol epair

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1

Hello
when I run input file, error in minimization occurred:
Step Temp E_pair E_mol TotEng Press
0 0 -nan 67837.489 -nan -nan
ERROR on proc 0: Out of range atoms - cannot compute PPPM (…/pppm.cpp:1905)
How I can Solve this problem?
here is the full list of error :

minimization

min_style sd
minimize 1.0e-4 1.0e-4 1000 1000
PPPM initialization …
G vector (1/distance) = 0.253487
grid = 8 8 10
stencil order = 5
estimated absolute RMS force accuracy = 0.0013815
estimated relative force accuracy = 4.16036e-06
using double precision FFTs
3d grid and FFT values/proc = 1980 192
Setting up minimization …
WARNING: Inconsistent image flags (…/domain.cpp:607)
WARNING: Bond/angle/dihedral extent > half of periodic box length (…/domain.cpp:680)
Memory usage per processor = 6.04357 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 -nan 67837.489 -nan -nan
ERROR on proc 0: Out of range atoms - cannot compute PPPM (…/pppm.cpp:1905)

2

Hello
when I run input file, error in minimization occurred:
Step Temp E_pair E_mol TotEng Press
0 0 -nan 67837.489 -nan -nan
ERROR on proc 0: Out of range atoms - cannot compute PPPM (…/pppm.cpp:1905)
How I can Solve this problem?

There is likely a close contact in your starting geometry. Check your input structure and don’t forget to include PBC in your consideration.