Homec4science
Diffusion lammps (lammm-master-deprecated) Browse

lammps/examples/reax/log.reax.rdx.9Jan09.linux.4
aef5044d66c5lammm-master-deprecated

Last Change
Raw File

log.reax.rdx.9Jan09.linux.4
View Options

LAMMPS (9 Jan 2009)
# REAX potential for RDX system
# this run is equivalent to GRASP testreax
units real
atom_style charge
read_data data.rdx
orthogonal box = (35 35 35) to (48 48 48)
1 by 2 by 2 processor grid
21 atoms
pair_style reax 10.0 1.0e-6
pair_coeff * * ffield.reax 1 2 3 4
neighbor 2.5 bin
neigh_modify every 10 delay 0 check no
fix 1 all nve
thermo 10
thermo_modify format float %15.14g
timestep 1.0
dump 1 all atom 10 dump.reax.rdx
run 100
Memory usage per processor = 2.12595 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 -2047.619198364 0 -2047.619198364 1411.6115014455
10 3.6258172064233 -2047.9367430834 0 -2047.720585636 -299.36773853231
20 3.4854376755222 -2048.0660277267 0 -2047.8582391737 475.16836372124
30 2.5137625613646 -2047.6831945262 0 -2047.5333335521 -338.78451555999
40 3.0282685107275 -2047.8909508952 0 -2047.7104170309 30.336594625277
50 1.9909741168896 -2047.6767142995 0 -2047.5580199864 -711.00591844289
60 3.0218388134802 -2047.802290215 0 -2047.6221396649 885.14839263854
70 3.7978262741497 -2048.0109705523 0 -2047.7845585778 -398.03839906035
80 3.7467427256751 -2047.9462376146 0 -2047.7228710472 225.47957554937
90 2.6678279363425 -2047.7300185521 0 -2047.5709727857 -443.01208904133
100 2.7677479912881 -2047.8631507982 0 -2047.6981481776 -203.18423218689
Loop time of 0.975732 on 4 procs for 100 steps with 21 atoms
Pair time (%) = 0.751038 (76.9718)
Neigh time (%) = 0.000374079 (0.0383383)
Comm time (%) = 0.217836 (22.3254)
Outpt time (%) = 0.00597531 (0.612392)
Other time (%) = 0.000507712 (0.052034)
Nlocal: 5.25 ave 14 max 0 min
Histogram: 1 0 2 0 0 0 0 0 0 1
Nghost: 355.5 ave 433 max 282 min
Histogram: 1 0 0 0 2 0 0 0 0 1
Neighs: 305 ave 784 max 0 min
Histogram: 1 0 1 1 0 0 0 0 0 1
Total # of neighbors = 1220
Ave neighs/atom = 58.0952
Neighbor list builds = 10
Dangerous builds = 0
c4science · Help