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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4816 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp 2010-09-16 22:42:10 +00:00
parent 744f2f0d40
commit 056693cc05
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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 1 by 1 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 = 1.25982 Mbytes
Step Temp E_pair E_mol TotEng Press
0 300 0 0 0.2714463 1810.9378
1 298.22165 0 0 0.26983722 1800.2029
2 293.2839 0 0 0.26536943 1770.3964
3 286.18537 0 0 0.25894654 1727.5464
4 277.61576 0 0 0.25119258 1675.8163
5 267.3325 0 0 0.24188807 1613.7418
6 254.94702 0 0 0.23068142 1538.9774
7 240.91176 0 0 0.21798202 1454.2541
8 226.27996 0 0 0.20474287 1365.9298
9 212.1059 0 0 0.19191788 1280.3687
10 199.27609 0 0 0.18030919 1202.922
Loop time of 80.663 on 1 procs for 10 steps with 8 atoms
Pair time (%) = 0 (0)
Neigh time (%) = 0 (0)
Comm time (%) = 4.91142e-05 (6.08882e-05)
Outpt time (%) = 0.00111485 (0.0013821)
Other time (%) = 80.6618 (99.9986)
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 10 ave 10 max 10 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 0
Ave neighs/atom = 0
Neighbor list builds = 0
Dangerous builds = 0

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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