forked from lijiext/lammps
297 lines
12 KiB
Groff
297 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 2 MPI processor grid
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Created 256 atoms
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create_atoms CPU = 0.000265157 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) = 2.624 | 2.624 | 2.624 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 0.00115264 on 2 procs for 10 steps with 256 atoms
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Performance: 3747912.946 tau/day, 8675.724 timesteps/s
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94.5% CPU use with 2 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 | 0.00074885 | 0.00075021 | 0.00075156 | 0.0 | 65.09
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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Comm | 0.00031829 | 0.00031943 | 0.00032056 | 0.0 | 27.71
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Output | 9.306e-06 | 2.6673e-05 | 4.4041e-05 | 0.0 | 2.31
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Modify | 2.0684e-05 | 2.0891e-05 | 2.1098e-05 | 0.0 | 1.81
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Other | | 3.544e-05 | | | 3.07
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Nlocal: 128 ave 128 max 128 min
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Histogram: 2 0 0 0 0 0 0 0 0 0
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Nghost: 1109 ave 1109 max 1109 min
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Histogram: 2 0 0 0 0 0 0 0 0 0
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Neighs: 4992 ave 4992 max 4992 min
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Histogram: 2 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) = 2.624 | 2.624 | 2.624 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 0.00120443 on 2 procs for 10 steps with 256 atoms
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Performance: 3586761.860 tau/day, 8302.689 timesteps/s
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95.5% CPU use with 2 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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Pair | 0.00087798 | 0.00091359 | 0.0009492 | 0.0 | 75.85
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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Comm | 0.00016739 | 0.00020368 | 0.00023997 | 0.0 | 16.91
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Output | 1.0124e-05 | 3.0513e-05 | 5.0901e-05 | 0.0 | 2.53
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Modify | 1.89e-05 | 1.9812e-05 | 2.0725e-05 | 0.0 | 1.64
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Other | | 3.683e-05 | | | 3.06
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Nlocal: 128 ave 134 max 122 min
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Histogram: 1 0 0 0 0 0 0 0 0 1
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Nghost: 1109 ave 1115 max 1103 min
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Histogram: 1 0 0 0 0 0 0 0 0 1
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Neighs: 4976 ave 5205 max 4747 min
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Histogram: 1 0 0 0 0 0 0 0 0 1
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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) = 2.624 | 2.624 | 2.624 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 0.000206062 on 2 procs for 1 steps with 256 atoms
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Performance: 2096456.406 tau/day, 4852.908 timesteps/s
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94.1% CPU use with 2 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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Pair | 0.00012947 | 0.00013524 | 0.00014101 | 0.0 | 65.63
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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Comm | 1.858e-05 | 2.4113e-05 | 2.9647e-05 | 0.0 | 11.70
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Output | 8.699e-06 | 2.4204e-05 | 3.9708e-05 | 0.0 | 11.75
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Modify | 2.34e-06 | 2.3705e-06 | 2.401e-06 | 0.0 | 1.15
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Other | | 2.013e-05 | | | 9.77
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Nlocal: 128 ave 135 max 121 min
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Histogram: 1 0 0 0 0 0 0 0 0 1
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Nghost: 1109 ave 1116 max 1102 min
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Histogram: 1 0 0 0 0 0 0 0 0 1
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Neighs: 4852.5 ave 5106 max 4599 min
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Histogram: 1 0 0 0 0 0 0 0 0 1
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Total # of neighbors = 9705
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Ave neighs/atom = 37.9102
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Force on 1 atom via extract_atom: -18.109
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Force on 1 atom via extract_variable: -18.109
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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) = 2.624 | 2.624 | 2.624 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 0.00119048 on 2 procs for 10 steps with 256 atoms
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Performance: 3628802.105 tau/day, 8400.005 timesteps/s
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98.0% CPU use with 2 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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Pair | 0.00085276 | 0.00089699 | 0.00094123 | 0.0 | 75.35
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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Comm | 0.00016896 | 0.00021444 | 0.00025992 | 0.0 | 18.01
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Output | 9.413e-06 | 2.5939e-05 | 4.2465e-05 | 0.0 | 2.18
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Modify | 1.8977e-05 | 2.0009e-05 | 2.1042e-05 | 0.0 | 1.68
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Other | | 3.31e-05 | | | 2.78
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Nlocal: 128 ave 135 max 121 min
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Histogram: 1 0 0 0 0 0 0 0 0 1
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Nghost: 1109 ave 1116 max 1102 min
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Histogram: 1 0 0 0 0 0 0 0 0 1
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Neighs: 4844 ave 5096 max 4592 min
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Histogram: 1 0 0 0 0 0 0 0 0 1
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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) = 2.624 | 2.624 | 2.624 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 0.00252603 on 2 procs for 20 steps with 256 atoms
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Performance: 3420382.192 tau/day, 7917.551 timesteps/s
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99.2% CPU use with 2 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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Pair | 0.0016245 | 0.0017014 | 0.0017784 | 0.2 | 67.36
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Neigh | 0.00025359 | 0.0002563 | 0.00025901 | 0.0 | 10.15
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Comm | 0.00036863 | 0.00045124 | 0.00053385 | 0.0 | 17.86
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Output | 9.839e-06 | 2.8031e-05 | 4.6223e-05 | 0.0 | 1.11
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Modify | 3.7027e-05 | 3.9545e-05 | 4.2063e-05 | 0.0 | 1.57
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Other | | 4.948e-05 | | | 1.96
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Nlocal: 128 ave 132 max 124 min
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Histogram: 1 0 0 0 0 0 0 0 0 1
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Nghost: 1100 ave 1101 max 1099 min
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Histogram: 1 0 0 0 0 0 0 0 0 1
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Neighs: 4850 ave 4953 max 4747 min
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Histogram: 1 0 0 0 0 0 0 0 0 1
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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) = 2.624 | 2.624 | 2.624 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 0.00115444 on 2 procs for 10 steps with 256 atoms
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Performance: 3742065.976 tau/day, 8662.190 timesteps/s
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96.5% CPU use with 2 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 | 0.00087346 | 0.00089311 | 0.00091275 | 0.0 | 77.36
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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Comm | 0.00016192 | 0.0001823 | 0.00020269 | 0.0 | 15.79
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Output | 9.49e-06 | 2.6234e-05 | 4.2978e-05 | 0.0 | 2.27
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Modify | 1.9095e-05 | 1.9843e-05 | 2.0591e-05 | 0.0 | 1.72
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Other | | 3.296e-05 | | | 2.85
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Nlocal: 128 ave 132 max 124 min
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Histogram: 1 0 0 0 0 0 0 0 0 1
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Nghost: 1100 ave 1101 max 1099 min
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Histogram: 1 0 0 0 0 0 0 0 0 1
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Neighs: 4850 ave 4953 max 4747 min
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Histogram: 1 0 0 0 0 0 0 0 0 1
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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) = 2.624 | 2.624 | 2.624 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 0.00244325 on 2 procs for 20 steps with 256 atoms
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Performance: 3536279.919 tau/day, 8185.833 timesteps/s
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99.0% CPU use with 2 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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Pair | 0.0016916 | 0.0017038 | 0.001716 | 0.0 | 69.73
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Neigh | 0.00025229 | 0.00025512 | 0.00025795 | 0.0 | 10.44
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Comm | 0.00035772 | 0.00036918 | 0.00038064 | 0.0 | 15.11
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Output | 1.0858e-05 | 2.7875e-05 | 4.4891e-05 | 0.0 | 1.14
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Modify | 3.817e-05 | 3.9325e-05 | 4.048e-05 | 0.0 | 1.61
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Other | | 4.796e-05 | | | 1.96
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Nlocal: 128 ave 128 max 128 min
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Histogram: 2 0 0 0 0 0 0 0 0 0
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Nghost: 1088.5 ave 1092 max 1085 min
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Histogram: 1 0 0 0 0 0 0 0 0 1
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Neighs: 4850.5 ave 4851 max 4850 min
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Histogram: 1 0 0 0 0 0 0 0 0 1
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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) = 2.624 | 2.624 | 2.624 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 0.00118092 on 2 procs for 10 steps with 256 atoms
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Performance: 3658158.625 tau/day, 8467.960 timesteps/s
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98.6% CPU use with 2 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 | 0.0008476 | 0.00089265 | 0.00093771 | 0.0 | 75.59
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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Comm | 0.00016335 | 0.00020946 | 0.00025557 | 0.0 | 17.74
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Output | 8.87e-06 | 2.5733e-05 | 4.2595e-05 | 0.0 | 2.18
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Modify | 1.8755e-05 | 1.9814e-05 | 2.0872e-05 | 0.0 | 1.68
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Other | | 3.326e-05 | | | 2.82
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Nlocal: 128 ave 135 max 121 min
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Histogram: 1 0 0 0 0 0 0 0 0 1
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Nghost: 1109 ave 1116 max 1102 min
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Histogram: 1 0 0 0 0 0 0 0 0 1
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Neighs: 4852.5 ave 5106 max 4599 min
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Histogram: 1 0 0 0 0 0 0 0 0 1
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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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