mirror of https://github.com/lammps/lammps.git
295 lines
12 KiB
Groff
295 lines
12 KiB
Groff
LAMMPS (18 Feb 2020)
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Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
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Created orthogonal box = (0 0 0) to (6.71838 6.71838 6.71838)
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1 by 1 by 1 MPI processor grid
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Created 256 atoms
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create_atoms CPU = 0.000297844 secs
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Neighbor list info ...
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update every 20 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 = 2.8
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ghost atom cutoff = 2.8
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binsize = 1.4, bins = 5 5 5
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1 neighbor lists, perpetual/occasional/extra = 1 0 0
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(1) pair lj/cut, perpetual
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attributes: half, newton on
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pair build: half/bin/atomonly/newton
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stencil: half/bin/3d/newton
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bin: standard
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Setting up Verlet run ...
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Unit style : lj
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Current step : 0
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Time step : 0.005
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Per MPI rank memory allocation (min/avg/max) = 2.63 | 2.63 | 2.63 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 1.44 -6.7733681 0 -4.6218056 -5.0244179
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10 1.1298532 -6.3095502 0 -4.6213906 -2.6058175
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Loop time of 0.00164276 on 1 procs for 10 steps with 256 atoms
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Performance: 2629719.113 tau/day, 6087.313 timesteps/s
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93.7% CPU use with 1 MPI tasks x no 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 | 0.0014956 | 0.0014956 | 0.0014956 | 0.0 | 91.04
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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Comm | 8.045e-05 | 8.045e-05 | 8.045e-05 | 0.0 | 4.90
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Output | 1.1399e-05 | 1.1399e-05 | 1.1399e-05 | 0.0 | 0.69
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Modify | 3.7431e-05 | 3.7431e-05 | 3.7431e-05 | 0.0 | 2.28
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Other | | 1.789e-05 | | | 1.09
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Nlocal: 256 ave 256 max 256 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 1431 ave 1431 max 1431 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 9984 ave 9984 max 9984 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 9984
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Ave neighs/atom = 39
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Neighbor list builds = 0
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Dangerous builds not checked
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Setting up Verlet run ...
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Unit style : lj
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Current step : 10
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Time step : 0.005
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Per MPI rank memory allocation (min/avg/max) = 2.63 | 2.63 | 2.63 Mbytes
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Step Temp E_pair E_mol TotEng Press
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10 1.1298532 -6.3095502 0 -4.6213906 -2.6058175
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20 0.6239063 -5.557644 0 -4.6254403 0.97451173
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Loop time of 0.00199768 on 1 procs for 10 steps with 256 atoms
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Performance: 2162504.180 tau/day, 5005.797 timesteps/s
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99.8% CPU use with 1 MPI tasks x no 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 | 0.0018518 | 0.0018518 | 0.0018518 | 0.0 | 92.70
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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Comm | 7.9768e-05 | 7.9768e-05 | 7.9768e-05 | 0.0 | 3.99
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Output | 1.1433e-05 | 1.1433e-05 | 1.1433e-05 | 0.0 | 0.57
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Modify | 3.6904e-05 | 3.6904e-05 | 3.6904e-05 | 0.0 | 1.85
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Other | | 1.773e-05 | | | 0.89
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Nlocal: 256 ave 256 max 256 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 1431 ave 1431 max 1431 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 9952 ave 9952 max 9952 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 9952
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Ave neighs/atom = 38.875
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Neighbor list builds = 0
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Dangerous builds not checked
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Setting up Verlet run ...
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Unit style : lj
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Current step : 20
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Time step : 0.005
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Per MPI rank memory allocation (min/avg/max) = 2.63 | 2.63 | 2.63 Mbytes
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Step Temp E_pair E_mol TotEng Press
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20 0.6239063 -5.5404291 0 -4.6082254 1.0394285
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21 0.63845863 -5.5628733 0 -4.6089263 0.99398278
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Loop time of 0.000304321 on 1 procs for 1 steps with 256 atoms
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Performance: 1419553.695 tau/day, 3286.004 timesteps/s
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98.9% CPU use with 1 MPI tasks x no 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 | 0.00027815 | 0.00027815 | 0.00027815 | 0.0 | 91.40
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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Comm | 8.321e-06 | 8.321e-06 | 8.321e-06 | 0.0 | 2.73
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Output | 1.0513e-05 | 1.0513e-05 | 1.0513e-05 | 0.0 | 3.45
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Modify | 3.968e-06 | 3.968e-06 | 3.968e-06 | 0.0 | 1.30
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Other | | 3.365e-06 | | | 1.11
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Nlocal: 256 ave 256 max 256 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 1431 ave 1431 max 1431 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 9705 ave 9705 max 9705 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 9705
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Ave neighs/atom = 37.9102
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Neighbor list builds = 0
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Dangerous builds not checked
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Force on 1 atom via extract_atom: 26.9581
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Force on 1 atom via extract_variable: 26.9581
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Setting up Verlet run ...
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Unit style : lj
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Current step : 21
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Time step : 0.005
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Per MPI rank memory allocation (min/avg/max) = 2.63 | 2.63 | 2.63 Mbytes
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Step Temp E_pair E_mol TotEng Press
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21 0.63845863 -5.5628733 0 -4.6089263 0.99398278
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31 0.7494946 -5.7306417 0 -4.6107913 0.41043597
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Loop time of 0.00196027 on 1 procs for 10 steps with 256 atoms
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Performance: 2203779.175 tau/day, 5101.341 timesteps/s
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99.7% CPU use with 1 MPI tasks x no 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 | 0.0018146 | 0.0018146 | 0.0018146 | 0.0 | 92.57
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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Comm | 8.0268e-05 | 8.0268e-05 | 8.0268e-05 | 0.0 | 4.09
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Output | 1.0973e-05 | 1.0973e-05 | 1.0973e-05 | 0.0 | 0.56
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Modify | 3.6913e-05 | 3.6913e-05 | 3.6913e-05 | 0.0 | 1.88
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Other | | 1.756e-05 | | | 0.90
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Nlocal: 256 ave 256 max 256 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 1431 ave 1431 max 1431 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 9688 ave 9688 max 9688 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 9688
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Ave neighs/atom = 37.8438
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Neighbor list builds = 0
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Dangerous builds not checked
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Setting up Verlet run ...
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Unit style : lj
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Current step : 31
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Time step : 0.005
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Per MPI rank memory allocation (min/avg/max) = 2.63 | 2.63 | 2.63 Mbytes
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Step Temp E_pair E_mol TotEng Press
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31 0.7494946 -5.7306417 0 -4.6107913 0.41043597
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51 0.71349216 -5.6772387 0 -4.6111811 0.52117681
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Loop time of 0.00433063 on 1 procs for 20 steps with 256 atoms
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Performance: 1995088.941 tau/day, 4618.261 timesteps/s
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99.3% CPU use with 1 MPI tasks x no 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 | 0.0035121 | 0.0035121 | 0.0035121 | 0.0 | 81.10
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Neigh | 0.00050258 | 0.00050258 | 0.00050258 | 0.0 | 11.61
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Comm | 0.00019444 | 0.00019444 | 0.00019444 | 0.0 | 4.49
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Output | 1.2092e-05 | 1.2092e-05 | 1.2092e-05 | 0.0 | 0.28
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Modify | 7.2917e-05 | 7.2917e-05 | 7.2917e-05 | 0.0 | 1.68
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Other | | 3.647e-05 | | | 0.84
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Nlocal: 256 ave 256 max 256 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 1421 ave 1421 max 1421 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 9700 ave 9700 max 9700 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 9700
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Ave neighs/atom = 37.8906
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Neighbor list builds = 1
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Dangerous builds not checked
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Setting up Verlet run ...
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Unit style : lj
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Current step : 51
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Time step : 0.005
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Per MPI rank memory allocation (min/avg/max) = 2.63 | 2.63 | 2.63 Mbytes
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Step Temp E_pair E_mol TotEng Press
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51 0.71349216 -5.6772387 0 -4.6111811 0.52117681
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61 0.78045421 -5.7781094 0 -4.6120011 0.093808941
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Loop time of 0.00196567 on 1 procs for 10 steps with 256 atoms
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Performance: 2197727.285 tau/day, 5087.332 timesteps/s
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99.7% CPU use with 1 MPI tasks x no 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 | 0.0018222 | 0.0018222 | 0.0018222 | 0.0 | 92.70
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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Comm | 7.8285e-05 | 7.8285e-05 | 7.8285e-05 | 0.0 | 3.98
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Output | 1.0862e-05 | 1.0862e-05 | 1.0862e-05 | 0.0 | 0.55
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Modify | 3.6719e-05 | 3.6719e-05 | 3.6719e-05 | 0.0 | 1.87
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Other | | 1.764e-05 | | | 0.90
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Nlocal: 256 ave 256 max 256 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 1421 ave 1421 max 1421 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 9700 ave 9700 max 9700 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 9700
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Ave neighs/atom = 37.8906
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Neighbor list builds = 0
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Dangerous builds not checked
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Setting up Verlet run ...
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Unit style : lj
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Current step : 61
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Time step : 0.005
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Per MPI rank memory allocation (min/avg/max) = 2.63 | 2.63 | 2.63 Mbytes
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Step Temp E_pair E_mol TotEng Press
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61 0.78045421 -5.7781094 0 -4.6120011 0.093808941
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81 0.77743907 -5.7735004 0 -4.6118971 0.090822641
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Loop time of 0.00430528 on 1 procs for 20 steps with 256 atoms
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Performance: 2006838.581 tau/day, 4645.460 timesteps/s
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99.8% CPU use with 1 MPI tasks x no 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 | 0.0034931 | 0.0034931 | 0.0034931 | 0.0 | 81.13
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Neigh | 0.00050437 | 0.00050437 | 0.00050437 | 0.0 | 11.72
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Comm | 0.0001868 | 0.0001868 | 0.0001868 | 0.0 | 4.34
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Output | 1.1699e-05 | 1.1699e-05 | 1.1699e-05 | 0.0 | 0.27
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Modify | 7.3308e-05 | 7.3308e-05 | 7.3308e-05 | 0.0 | 1.70
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Other | | 3.604e-05 | | | 0.84
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Nlocal: 256 ave 256 max 256 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 1405 ave 1405 max 1405 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 9701 ave 9701 max 9701 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 9701
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Ave neighs/atom = 37.8945
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Neighbor list builds = 1
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Dangerous builds not checked
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Deleted 256 atoms, new total = 0
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Setting up Verlet run ...
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Unit style : lj
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Current step : 81
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Time step : 0.005
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Per MPI rank memory allocation (min/avg/max) = 2.63 | 2.63 | 2.63 Mbytes
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Step Temp E_pair E_mol TotEng Press
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81 0.6239063 -5.5404291 0 -4.6082254 1.0394285
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91 0.75393007 -5.7375259 0 -4.6110484 0.39357367
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Loop time of 0.00195843 on 1 procs for 10 steps with 256 atoms
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Performance: 2205851.941 tau/day, 5106.139 timesteps/s
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99.7% CPU use with 1 MPI tasks x no 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 | 0.0018143 | 0.0018143 | 0.0018143 | 0.0 | 92.64
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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Comm | 7.8608e-05 | 7.8608e-05 | 7.8608e-05 | 0.0 | 4.01
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Output | 1.0786e-05 | 1.0786e-05 | 1.0786e-05 | 0.0 | 0.55
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Modify | 3.7106e-05 | 3.7106e-05 | 3.7106e-05 | 0.0 | 1.89
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Other | | 1.762e-05 | | | 0.90
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Nlocal: 256 ave 256 max 256 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 1431 ave 1431 max 1431 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 9705 ave 9705 max 9705 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 9705
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Ave neighs/atom = 37.9102
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Neighbor list builds = 0
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Dangerous builds not checked
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Total wall time: 0:00:00
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