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lammps/examples/reax/FC/log.5Oct16.FC.g++.4
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LAMMPS (5 Oct 2016)
# 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)
2 by 2 by 1 MPI processor grid
reading atoms ...
17280 atoms
pair_style reax/c NULL
pair_coeff * * ffield.reax.FC C F
Reading potential file ffield.reax.FC with DATE: 2013-06-28
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
Neighbor list info ...
2 neighbor list requests
update every 10 steps, delay 0 steps, check no
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 12
ghost atom cutoff = 12
binsize = 6 -> bins = 28 27 17
Memory usage per processor = 140.018 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 5.47494 on 4 procs for 10 steps with 17280 atoms
Performance: 0.032 ns/day, 760.408 hours/ns, 1.827 timesteps/s
99.9% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 4.5958 | 4.7748 | 4.8852 | 5.4 | 87.21
Neigh | 0.021961 | 0.022104 | 0.022431 | 0.1 | 0.40
Comm | 0.0077388 | 0.11804 | 0.29694 | 34.2 | 2.16
Output | 0.00047708 | 0.00051123 | 0.0005939 | 0.2 | 0.01
Modify | 0.55906 | 0.55927 | 0.55946 | 0.0 | 10.22
Other | | 0.0002034 | | | 0.00
Nlocal: 4320 ave 4320 max 4320 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 2856 ave 2856 max 2856 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs: 691892 ave 691892 max 691892 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 2767568
Ave neighs/atom = 160.16
Neighbor list builds = 1
Dangerous builds not checked
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 = 140.018 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 5.49026 on 4 procs for 10 steps with 17280 atoms
Performance: 0.031 ns/day, 762.536 hours/ns, 1.821 timesteps/s
99.9% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 4.5657 | 4.7603 | 4.8596 | 5.4 | 86.70
Neigh | 0.021023 | 0.021468 | 0.022176 | 0.3 | 0.39
Comm | 0.016467 | 0.1157 | 0.31031 | 34.7 | 2.11
Output | 0.00047684 | 0.00050694 | 0.00059295 | 0.2 | 0.01
Modify | 0.59135 | 0.59207 | 0.59251 | 0.1 | 10.78
Other | | 0.0001938 | | | 0.00
Nlocal: 4320 ave 4320 max 4320 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 2856 ave 2856 max 2856 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs: 691892 ave 691892 max 691892 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 2767568
Ave neighs/atom = 160.16
Neighbor list builds = 1
Dangerous builds not checked
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:12
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