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lammps/examples/reax/FC/log.reaxc.FC.1Feb14.linux.1
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LAMMPS (1 Feb 2014)
# REAX potential for Nitroamines system
# .....
dimension 3
boundary p p p
units real
atom_style charge
read_data data.FC
orthogonal box = (-82.62 -79.5011 -50) to (82.62 79.5011 50)
1 by 1 by 1 MPI processor grid
reading atoms ...
17280 atoms
pair_style reax/c NULL
pair_coeff * * ffield.reax.FC C F
neighbor 2. bin
neigh_modify every 10 delay 0 check no
fix 2 all qeq/reax 1 0.0 10.0 1e-6 reax/c
# should equilibrate much longer in practice
fix 1 all npt temp 100.0 100.0 10.0 iso 1.0 1. 2000.0
timestep 0.2
thermo_style custom step temp epair etotal press
thermo 1
dump 4 all xyz 5000 dumpnpt.xyz
run 10
Memory usage per processor = 463.475 Mbytes
Step Temp E_pair TotEng Press
0 0 -808525.04 -808525.04 58194.694
1 4.9935726 -808803.89 -808546.69 58205.825
2 19.98696 -809640.54 -808611.1 58239.155
3 45.012616 -811035.31 -808716.91 58294.499
4 80.103613 -812988.6 -808862.83 58371.547
5 125.26228 -815500.71 -809049.03 58469.871
6 180.4316 -818571.61 -809278.4 58588.935
7 245.47913 -822200.79 -809557.28 58728.142
8 320.17692 -826387.27 -809896.43 58886.877
9 404.17073 -831129.48 -810312.5 59064.551
10 497.02486 -836425.19 -810825.72 59260.714
Loop time of 12.1099 on 1 procs for 10 steps with 17280 atoms
Pair time (%) = 10.4781 (86.5251)
Neigh time (%) = 0.0671439 (0.554454)
Comm time (%) = 0.000841141 (0.00694588)
Outpt time (%) = 0.000734806 (0.0060678)
Other time (%) = 1.56308 (12.9074)
Nlocal: 17280 ave 17280 max 17280 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 5352 ave 5352 max 5352 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 2.62136e+06 ave 2.62136e+06 max 2.62136e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 2621360
Ave neighs/atom = 151.699
Neighbor list builds = 1
Dangerous builds = 0
unfix 1
fix 1 all nvt temp 100.0 100.0 100.0
thermo_style custom step temp epair etotal press
timestep 0.2
#dump 5 all xyz 5000 dumpnvt.xyz
#dump 6 all custom 5000 dumpidtype.dat id type x y z
run 10
Memory usage per processor = 463.475 Mbytes
Step Temp E_pair TotEng Press
10 497.02486 -836425.19 -810825.72 59260.714
11 601.65141 -841814.22 -810825.91 59489.422
12 716.37599 -847724.72 -810827.48 59738.295
13 841.27961 -854161.75 -810831.29 60008.162
14 976.46663 -861131.81 -810838.49 60300.362
15 1122.0668 -868643.09 -810850.57 60616.791
16 1278.2373 -876705.56 -810869.41 60959.94
17 1445.1655 -885331.16 -810897.31 61332.931
18 1623.072 -894534.04 -810937.04 61739.541
19 1812.1865 -904337.99 -811000.57 62200.561
20 2011.5899 -915379.19 -811771.41 63361.151
Loop time of 12.1846 on 1 procs for 10 steps with 17280 atoms
Pair time (%) = 10.3822 (85.207)
Neigh time (%) = 0.063045 (0.517414)
Comm time (%) = 0.000839949 (0.0068935)
Outpt time (%) = 0.000734806 (0.00603059)
Other time (%) = 1.73786 (14.2627)
Nlocal: 17280 ave 17280 max 17280 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 5352 ave 5352 max 5352 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 2.62136e+06 ave 2.62136e+06 max 2.62136e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 2621360
Ave neighs/atom = 151.699
Neighbor list builds = 1
Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
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