git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11411 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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sjplimp
107
examples/reax/FC/log.reaxc.FC.1Feb14.linux.1
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107
examples/reax/FC/log.reaxc.FC.1Feb14.linux.1
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LAMMPS (1 Feb 2014)
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# REAX potential for Nitroamines system
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# .....
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dimension 3
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boundary p p p
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units real
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atom_style charge
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read_data data.FC
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orthogonal box = (-82.62 -79.5011 -50) to (82.62 79.5011 50)
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1 by 1 by 1 MPI processor grid
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reading atoms ...
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17280 atoms
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pair_style reax/c NULL
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pair_coeff * * ffield.reax.FC C F
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neighbor 2. bin
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neigh_modify every 10 delay 0 check no
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fix 2 all qeq/reax 1 0.0 10.0 1e-6 reax/c
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# should equilibrate much longer in practice
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fix 1 all npt temp 100.0 100.0 10.0 iso 1.0 1. 2000.0
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timestep 0.2
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thermo_style custom step temp epair etotal press
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thermo 1
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dump 4 all xyz 5000 dumpnpt.xyz
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run 10
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Memory usage per processor = 463.475 Mbytes
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Step Temp E_pair TotEng Press
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0 0 -808525.04 -808525.04 58194.694
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1 4.9935726 -808803.89 -808546.69 58205.825
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2 19.98696 -809640.54 -808611.1 58239.155
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3 45.012616 -811035.31 -808716.91 58294.499
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4 80.103613 -812988.6 -808862.83 58371.547
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5 125.26228 -815500.71 -809049.03 58469.871
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6 180.4316 -818571.61 -809278.4 58588.935
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7 245.47913 -822200.79 -809557.28 58728.142
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8 320.17692 -826387.27 -809896.43 58886.877
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9 404.17073 -831129.48 -810312.5 59064.551
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10 497.02486 -836425.19 -810825.72 59260.714
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Loop time of 12.1099 on 1 procs for 10 steps with 17280 atoms
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Pair time (%) = 10.4781 (86.5251)
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Neigh time (%) = 0.0671439 (0.554454)
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Comm time (%) = 0.000841141 (0.00694588)
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Outpt time (%) = 0.000734806 (0.0060678)
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Other time (%) = 1.56308 (12.9074)
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Nlocal: 17280 ave 17280 max 17280 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 5352 ave 5352 max 5352 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 2.62136e+06 ave 2.62136e+06 max 2.62136e+06 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 2621360
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Ave neighs/atom = 151.699
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Neighbor list builds = 1
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Dangerous builds = 0
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unfix 1
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fix 1 all nvt temp 100.0 100.0 100.0
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thermo_style custom step temp epair etotal press
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timestep 0.2
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#dump 5 all xyz 5000 dumpnvt.xyz
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#dump 6 all custom 5000 dumpidtype.dat id type x y z
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run 10
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Memory usage per processor = 463.475 Mbytes
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Step Temp E_pair TotEng Press
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10 497.02486 -836425.19 -810825.72 59260.714
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11 601.65141 -841814.22 -810825.91 59489.422
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12 716.37599 -847724.72 -810827.48 59738.295
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13 841.27961 -854161.75 -810831.29 60008.162
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14 976.46663 -861131.81 -810838.49 60300.362
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15 1122.0668 -868643.09 -810850.57 60616.791
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16 1278.2373 -876705.56 -810869.41 60959.94
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17 1445.1655 -885331.16 -810897.31 61332.931
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18 1623.072 -894534.04 -810937.04 61739.541
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19 1812.1865 -904337.99 -811000.57 62200.561
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20 2011.5899 -915379.19 -811771.41 63361.151
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Loop time of 12.1846 on 1 procs for 10 steps with 17280 atoms
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Pair time (%) = 10.3822 (85.207)
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Neigh time (%) = 0.063045 (0.517414)
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Comm time (%) = 0.000839949 (0.0068935)
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Outpt time (%) = 0.000734806 (0.00603059)
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Other time (%) = 1.73786 (14.2627)
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Nlocal: 17280 ave 17280 max 17280 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 5352 ave 5352 max 5352 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 2.62136e+06 ave 2.62136e+06 max 2.62136e+06 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 2621360
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Ave neighs/atom = 151.699
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Neighbor list builds = 1
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Dangerous builds = 0
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Please see the log.cite file for references relevant to this simulation
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107
examples/reax/FC/log.reaxc.FC.1Feb14.linux.4
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107
examples/reax/FC/log.reaxc.FC.1Feb14.linux.4
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@ -0,0 +1,107 @@
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LAMMPS (1 Feb 2014)
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# REAX potential for Nitroamines system
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# .....
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dimension 3
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boundary p p p
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units real
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atom_style charge
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read_data data.FC
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orthogonal box = (-82.62 -79.5011 -50) to (82.62 79.5011 50)
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2 by 2 by 1 MPI processor grid
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reading atoms ...
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17280 atoms
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pair_style reax/c NULL
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pair_coeff * * ffield.reax.FC C F
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neighbor 2. bin
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neigh_modify every 10 delay 0 check no
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fix 2 all qeq/reax 1 0.0 10.0 1e-6 reax/c
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# should equilibrate much longer in practice
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fix 1 all npt temp 100.0 100.0 10.0 iso 1.0 1. 2000.0
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timestep 0.2
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thermo_style custom step temp epair etotal press
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thermo 1
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dump 4 all xyz 5000 dumpnpt.xyz
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run 10
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Memory usage per processor = 147.326 Mbytes
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Step Temp E_pair TotEng Press
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0 0 -808525.04 -808525.04 58194.694
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1 4.9935726 -808803.89 -808546.69 58205.825
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2 19.98696 -809640.54 -808611.1 58239.155
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3 45.012616 -811035.31 -808716.91 58294.499
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4 80.103613 -812988.6 -808862.83 58371.547
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5 125.26228 -815500.71 -809049.03 58469.871
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6 180.4316 -818571.61 -809278.4 58588.935
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7 245.47913 -822200.79 -809557.28 58728.142
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8 320.17692 -826387.27 -809896.43 58886.877
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9 404.17073 -831129.48 -810312.5 59064.551
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10 497.02486 -836425.19 -810825.72 59260.714
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Loop time of 3.31889 on 4 procs for 10 steps with 17280 atoms
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Pair time (%) = 2.80212 (84.4296)
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Neigh time (%) = 0.0203807 (0.614083)
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Comm time (%) = 0.0764048 (2.30212)
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Outpt time (%) = 0.00042671 (0.012857)
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Other time (%) = 0.419553 (12.6414)
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Nlocal: 4320 ave 4320 max 4320 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Nghost: 2856 ave 2856 max 2856 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Neighs: 691892 ave 691892 max 691892 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 2767568
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Ave neighs/atom = 160.16
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Neighbor list builds = 1
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Dangerous builds = 0
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unfix 1
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fix 1 all nvt temp 100.0 100.0 100.0
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thermo_style custom step temp epair etotal press
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timestep 0.2
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#dump 5 all xyz 5000 dumpnvt.xyz
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#dump 6 all custom 5000 dumpidtype.dat id type x y z
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run 10
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Memory usage per processor = 147.326 Mbytes
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Step Temp E_pair TotEng Press
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10 497.02486 -836425.19 -810825.72 59260.714
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11 601.65141 -841814.22 -810825.91 59489.422
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12 716.37599 -847724.72 -810827.48 59738.295
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13 841.27961 -854161.75 -810831.29 60008.162
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14 976.46663 -861131.81 -810838.49 60300.362
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15 1122.0668 -868643.09 -810850.57 60616.791
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16 1278.2373 -876705.56 -810869.41 60959.94
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17 1445.1655 -885331.16 -810897.31 61332.931
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18 1623.072 -894534.04 -810937.04 61739.541
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19 1812.1865 -904337.99 -811000.57 62200.561
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20 2011.5899 -915379.19 -811771.41 63361.151
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Loop time of 3.35651 on 4 procs for 10 steps with 17280 atoms
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Pair time (%) = 2.78306 (82.9152)
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Neigh time (%) = 0.0192913 (0.574744)
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Comm time (%) = 0.0874793 (2.60626)
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Outpt time (%) = 0.000434279 (0.0129384)
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Other time (%) = 0.466248 (13.8909)
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Nlocal: 4320 ave 4320 max 4320 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Nghost: 2856 ave 2856 max 2856 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Neighs: 691892 ave 691892 max 691892 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 2767568
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Ave neighs/atom = 160.16
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Neighbor list builds = 1
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Dangerous builds = 0
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Please see the log.cite file for references relevant to this simulation
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