Hi all
I am new user in Lammps and trying to run a simulation in lammps.I am going to do my simulation with timestep 1fs. when I run my simulation with window version of lammps, I can’t run it but when the time step decrease to 0.001 fs I can run it in the window version of lammps. I can not also run it on the cluster in temesteps = 1 and 0.001 fs . I take the following error:
LAMMPS (28 May 2012)
Scanning data file …
3 = max bonds/atom
6 = max angles/atom
13 = max dihedrals/atom
1 = max impropers/atom
Reading data file …
orthogonal box = (-25 -25 -25) to (25 25 25)
2 by 2 by 3 MPI processor grid
10480 atoms
10218 bonds
18340 angles
20960 dihedrals
1310 impropers
Finding 1-2 1-3 1-4 neighbors …
4 = max # of 1-2 neighbors
7 = max # of 1-3 neighbors
14 = max # of 1-4 neighbors
16 = max # of special neighbors
PPPM initialization …
G vector (1/distance)= 0.197955
grid = 16 16 16
stencil order = 5
estimated absolute RMS force accuracy = 0.0222879
estimated relative force accuracy = 6.71195e-05
using double precision FFTs
brick FFT buffer size/proc = 1859 512 2028
Setting up run …
Memory usage per processor = 18.7161 Mbytes
Step Volume Temp Press KinEng PotEng E_vdwl E_coul E_pair E_bond E_angle E_dihed E_impro TotEng
0 125000 0 84448540 0 38481848 38464640 48440.833 38476925 440.01609 3285.3662 1197.5606 0 38481848
ERROR on proc 7: Bond atoms 197 199 missing on proc 7 at step 1 (neigh_bond.cpp:48)
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 7
ERROR on proc 10: Bond atoms 8908 8910 missing on proc 10 at step 1 (neigh_bond.cpp:48)
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 10
ERROR on proc 1: Bond atoms 2047 2048 missing on proc 1 at step 1 (neigh_bond.cpp:48)
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 1
ERROR on proc 0: Bond atoms 9994 9999 missing on proc 0 at step 1 (neigh_bond.cpp:48)
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
You have a very large potential energy. This is a sign of a poorly equilibrated starting configuration, so running with a large timestep will cause the system to “blow up.” Running with the smaller time step means that particles don’t move so far apart, and thus the system can run “stably.”
You need to remove the high-energy states before continuing your simulation with a 1 fs timestep.
—AEI