lammps/examples/reax/ZnOH2/log.reaxc.ZnOH2.1Feb14.linux.1

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LAMMPS (1 Feb 2014)
# REAX potential for ZnOH2 system
# .....
units real
atom_style charge
read_data data.ZnOH2
orthogonal box = (0 0 0) to (25 25 25)
1 by 1 by 1 MPI processor grid
reading atoms ...
105 atoms
pair_style reax/c lmp_control
pair_coeff * * ffield.reax.ZnOH H O Zn
neighbor 2 bin
neigh_modify every 10 delay 0 check no
fix 1 all nve
fix 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq
fix 3 all temp/berendsen 500.0 500.0 100.0
timestep 0.25
#dump 1 all atom 30 dump.reax.znoh
run 3000
Memory usage per processor = 16.6086 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 -7900.2668 0 -7900.2668 60.076093
3000 552.32683 -7938.8249 0 -7767.6013 -842.20715
Loop time of 5.25412 on 1 procs for 3000 steps with 105 atoms
Pair time (%) = 4.29984 (81.8375)
Neigh time (%) = 0.310224 (5.9044)
Comm time (%) = 0.0198703 (0.378185)
Outpt time (%) = 1.69277e-05 (0.00032218)
Other time (%) = 0.624167 (11.8796)
Nlocal: 105 ave 105 max 105 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 649 ave 649 max 649 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 3948 ave 3948 max 3948 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 3948
Ave neighs/atom = 37.6
Neighbor list builds = 300
Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation