hello
I use pair_style hybrid to simulate 10 water with a graphene oxide sheet( lammps vision 10 Aug 2015 ). The graphene atoms interact with each other via an reax/c potential, the water atoms interact with each other via a lj/cut potential, and the water/GO interaction is also computed via a lj/cut potential. but when it runs , no matter how i change the timestep ,the safezone or mincap ,hbondchk failed is happened soon or later.
LAMMPS (10 Aug 2015)
Reading data file …
orthogonal box = (0 0 0) to (100 100 100)
2 by 2 by 2 MPI processor grid
reading atoms …
1370 atoms
scanning bonds …
2 = max bonds/atom
scanning angles …
1 = max angles/atom
reading bonds …
20 bonds
reading angles …
10 angles
Finding 1-2 1-3 1-4 neighbors …
Special bond factors lj: 0 0 0
Special bond factors coul: 0 0 0
2 = max # of 1-2 neighbors
1 = max # of 1-3 neighbors
1 = max # of 1-4 neighbors
2 = max # of special neighbors
Finding 1-2 1-3 1-4 neighbors …
Special bond factors lj: 0 0 0.5
Special bond factors coul: 0 0 0.5
2 = max # of 1-2 neighbors
1 = max # of 1-3 neighbors
1 = max # of 1-4 neighbors
2 = max # of special neighbors
30 atoms in group H2O
Finding SHAKE clusters …
0 = # of size 2 clusters
0 = # of size 3 clusters
0 = # of size 4 clusters
10 = # of frozen angles
PPPM initialization …
G vector (1/distance) = 0.19312
grid = 24 24 24
stencil order = 5
estimated absolute RMS force accuracy = 0.0235606
estimated relative force accuracy = 7.09522e-05
using double precision FFTs
3d grid and FFT values/proc = 4913 1728
WARNING: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions (…/pair.cpp:211)
Neighbor list info …
4 neighbor list requests
update every 1 steps, delay 0 steps, check yes
master list distance cutoff = 12
ghost atom cutoff = 12
Setting up Verlet run …
Unit style : real
Current step: 0
Time step : 0.25
Memory usage per processor = 21.8539 Mbytes
Step CPU Temp Press TotEng E_vdwl E_angle Volume Density
0 0 0 15890.046 -107720.27 -110031.66 0 1000000 0.026180874
100 1.8910551 7767.6645 -587.62794 -112602.66 -150905.1 0 1000000 0.026180874
200 3.48122 6952.3928 542.93096 -119894.6 -155387.71 0 1000000 0.026180874
300 4.9713321 6108.3808 -26.449652 -126683.84 -159026.42 0 1000000 0.026180874
400 6.407892 5185.9914 277.45497 -132644.11 -161352.13 0 1000000 0.026180874
500 7.8080721 4577.1795 -401.59896 -137763.47 -164108.21 0 1000000 0.026180874
600 9.1673381 3909.903 -525.65981 -142024.95 -165486.92 0 1000000 0.026180874
700 10.496143 3484.7485 -471.63176 -145586.83 -167120.23 0 1000000 0.026180874
800 11.832474 3200.3147 -190.89061 -148727.84 -169116.6 0 1000000 0.026180874
step842-hbondchk failed: H=20 end(H)=556 str(H+1)=525
application called MPI_Abort(MPI_COMM_WORLD, -14) - process 7
I’d appreciate if you can tell me the reason why errors happen and how to fix them !
sincerely
data.data (57.1 KB)
ffield.reax (7.78 KB)
hybrid.in (1.35 KB)
lmp_control (1005 Bytes)