forked from lijiext/lammps
59 lines
1.9 KiB
Groff
59 lines
1.9 KiB
Groff
LAMMPS (20 Sep 2010)
|
|
# LAMMPS input for coupling MD/Quantum
|
|
|
|
units metal
|
|
dimension 3
|
|
atom_style atomic
|
|
atom_modify sort 0 0.0
|
|
|
|
lattice diamond 5.43
|
|
Lattice spacing in x,y,z = 5.43 5.43 5.43
|
|
region box block 0 1 0 1 0 1
|
|
create_box 1 box
|
|
Created orthogonal box = (0 0 0) to (5.43 5.43 5.43)
|
|
1 by 2 by 2 processor grid
|
|
create_atoms 1 box
|
|
Created 8 atoms
|
|
mass 1 28.08
|
|
|
|
velocity all create 300.0 87293 loop geom
|
|
|
|
fix 1 all nve
|
|
fix 2 all external
|
|
|
|
dump 1 all custom 1 dump.md id type x y z fx fy fz
|
|
thermo 1
|
|
run 10
|
|
Memory usage per processor = 1.25928 Mbytes
|
|
Step Temp E_pair E_mol TotEng Press
|
|
0 300 0 0 0.2714463 1810.9378
|
|
1 298.22166 0 0 0.26983722 1800.2029
|
|
2 293.28391 0 0 0.26536944 1770.3964
|
|
3 286.18538 0 0 0.25894655 1727.5464
|
|
4 277.61578 0 0 0.25119259 1675.8164
|
|
5 267.33252 0 0 0.24188809 1613.7419
|
|
6 254.94703 0 0 0.23068143 1538.9774
|
|
7 240.91175 0 0 0.21798202 1454.254
|
|
8 226.27997 0 0 0.20474287 1365.9299
|
|
9 212.10594 0 0 0.19191791 1280.3689
|
|
10 199.27613 0 0 0.18030923 1202.9223
|
|
Loop time of 79.8256 on 4 procs for 10 steps with 8 atoms
|
|
|
|
Pair time (%) = 0 (0)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000365376 (0.000457718)
|
|
Outpt time (%) = 0.00169969 (0.00212925)
|
|
Other time (%) = 79.8236 (99.9974)
|
|
|
|
Nlocal: 2 ave 2 max 2 min
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
|
Nghost: 5 ave 5 max 5 min
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 0
|
|
Ave neighs/atom = 0
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|