forked from lijiext/lammps
142 lines
5.3 KiB
Groff
142 lines
5.3 KiB
Groff
LAMMPS (8 Mar 2018)
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using 1 OpenMP thread(s) per MPI task
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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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Reading potential file ffield.reax.FC with DATE: 2013-06-28
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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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Neighbor list info ...
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update every 10 steps, delay 0 steps, check no
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 12
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ghost atom cutoff = 12
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binsize = 6, bins = 28 27 17
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2 neighbor lists, perpetual/occasional/extra = 2 0 0
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(1) pair reax/c, perpetual
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attributes: half, newton off, ghost
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pair build: half/bin/newtoff/ghost
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stencil: half/ghost/bin/3d/newtoff
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bin: standard
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(2) fix qeq/reax, perpetual, copy from (1)
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attributes: half, newton off, ghost
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pair build: copy
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stencil: none
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bin: none
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Per MPI rank memory allocation (min/avg/max) = 149.3 | 149.3 | 149.3 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 6.02109 on 4 procs for 10 steps with 17280 atoms
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Performance: 0.029 ns/day, 836.262 hours/ns, 1.661 timesteps/s
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99.0% CPU use with 4 MPI tasks x 1 OpenMP threads
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MPI task timing breakdown:
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Section | min time | avg time | max time |%varavg| %total
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---------------------------------------------------------------
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Pair | 4.9482 | 5.1186 | 5.3113 | 7.4 | 85.01
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Neigh | 0.024811 | 0.025702 | 0.027556 | 0.7 | 0.43
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Comm | 0.0027421 | 0.19541 | 0.36565 | 38.1 | 3.25
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Output | 0.00053239 | 0.00057119 | 0.00067186 | 0.0 | 0.01
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Modify | 0.67876 | 0.68059 | 0.68165 | 0.1 | 11.30
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Other | | 0.0001779 | | | 0.00
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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 not checked
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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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Per MPI rank memory allocation (min/avg/max) = 149.3 | 149.3 | 149.3 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 6.08805 on 4 procs for 10 steps with 17280 atoms
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Performance: 0.028 ns/day, 845.563 hours/ns, 1.643 timesteps/s
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99.2% CPU use with 4 MPI tasks x 1 OpenMP threads
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MPI task timing breakdown:
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Section | min time | avg time | max time |%varavg| %total
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---------------------------------------------------------------
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Pair | 4.9124 | 5.1008 | 5.3405 | 8.3 | 83.78
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Neigh | 0.023652 | 0.024473 | 0.025996 | 0.6 | 0.40
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Comm | 0.0020971 | 0.24171 | 0.43023 | 38.0 | 3.97
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Output | 0.00056076 | 0.00060701 | 0.00072312 | 0.0 | 0.01
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Modify | 0.71869 | 0.72023 | 0.72107 | 0.1 | 11.83
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Other | | 0.0001827 | | | 0.00
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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 not checked
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Please see the log.cite file for references relevant to this simulation
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Total wall time: 0:00:13
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