Hi everyone:
I’m working with lammps 2001 (yes, fortran version) and I’m having a lot of troubles, hope someone can help me. the problem might be in the coulomb style. I’m using PPPM and I got following error. I don’t know what I should do. Any advice would be appreciated. Thanks in advance.
Step Temp E_nbond E_bond E_long E_total Pressure Volume
0 0.753110 13.490228 0.004121 591.941838 606.565576 0.566927 1500000.0000
Out-of-range Atom: 0 -9.16147532503026 -35.2708412504378
12.4769819020427 15 -2 32 -1
-2 6 3 -2 6
ERROR: Cannot compute PPPM
-300.00000 300.00000 xlo xhi
-25.000000 25.000000 ylo yhi
-25.000000 25.000000 zlo zhi
If I increase at the same time X and Y axis to -86.000 86.000 without changing Z , it works well. But I really need the former simulation box.
my input script is:
units lj
dimension 3
# periodic in al dimmensions
periodicity 0 0 0
maximum cutoff 57.00
neighbor 0.5 1 1 10 1
true flag 3
extra memory 60.0 60.0 60.0 60.0
angle style class2
read data [dna.in](http://dna.in)
bond style harmonic
bond coeff 1 200.0 1.1
bond coeff 2 200.0 1.1
bond coeff 3 200.0 1.1
nonbond style lj/cutoff 2.3 1
nonbond coeff 1 1 1.0000000 2.0000000 2.2449240966
nonbond coeff 1 2 1.0000000 1.5000000 1.6836930724
nonbond coeff 1 3 1.0000000 1.5000000 1.6836930724
nonbond coeff 1 4 1.0000000 2.0000000 2.2449240966
nonbond coeff 2 2 1.0000000 1.0000000 1.1224620483
nonbond coeff 2 3 1.0000000 1.0000000 1.1224620483
nonbond coeff 2 4 1.0000000 1.5000000 1.6836930724
nonbond coeff 3 3 1.0000000 1.0000000 1.1224620483
nonbond coeff 3 4 1.0000000 1.5000000 1.6836930724
nonbond coeff 4 4 1.0000000 1.5000000 1.6836930724
coulomb style pppm 57.00 0.001
dielectric 0.17806267