Dear LAMMPS Community,
I am new to using LAMMPS. I am in the process of simulating the NVT and NPT steps at 300K for 3ns before performing a deformation simulation on a nanocomposite model. Everything went smoothly during the NVT dynamics simulation. However, when I performed the NPT dynamics step, the following error occurred:
WARNING: Inconsistent image flags (…/domain.cpp:1051)
Per MPI rank memory allocation (min/avg/max) = 87.22 | 88.12 | 89.09 Mbytes
Step Temp PotEng KinEng E_vdwl E_coul E_long E_bond E_angle E_dihed Lx Ly Lz Pxx Pyy Pzz
358 319.31787 -7.174001e+16 15030.283 2892.5447 -7.174001e+16 -28040.534 8257.4099 18029.959 1734.6004 55.9139 55.9139 55.9139 -2.8264709e+16 -1255.0357 -649.26792
WARNING: Dihedral problem: 9 359 769 764 765 766
WARNING: 1st atom: 9 -nan -nan -nan
WARNING: 2nd atom: 9 -nan -nan -nan
WARNING: 3rd atom: 9 -nan -nan -nan
WARNING: 4th atom: 9 -nan -nan -nan (…/dihedral_class2.cpp:210)
…
…
WARNING: Dihedral problem: 0 359 5023 4997 4996 4982
WARNING: 1st atom: 0 -nan -nan -nan
WARNING: 2nd atom: 0 -nan -nan -nan
WARNING: 3rd atom: 0 -nan -nan -nan
WARNING: 4th atom: 0 -nan -nan -nan (…/dihedral_class2.cpp:210)
ERROR on proc 6: Out of range atoms - cannot compute PPPM (…/pppm.cpp:1830)
Last command: run 300
ERROR on proc 8: Out of range atoms - cannot compute PPPM (…/pppm.cpp:1830)
Last command: run 300
ERROR on proc 2: Out of range atoms - cannot compute PPPM (…/pppm.cpp:1830)
Last command: run 300
ERROR on proc 10: Out of range atoms - cannot compute PPPM (…/pppm.cpp:1830)
Last command: run 300
ERROR on proc 1: Out of range atoms - cannot compute PPPM (…/pppm.cpp:1830)
Last command: run 300
I would like to ask what this error is and how to resolve it. If you have any questions, please feel free to contact me via this email: [email protected]
Thanks in advance for your assistance.