update example outputs
This commit is contained in:
Axel Kohlmeyer
@ -14,6 +14,9 @@ Created orthogonal box = (0 0 0) to (16.796 16.796 16.796)
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create_atoms 1 box
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Created 4000 atoms
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mass * 1.0
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region half block -0.1 4.9 0 10 0 10
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set region half type 2
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2000 settings made for type
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velocity all create 3.0 87287
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@ -50,7 +53,7 @@ Neighbor list info ...
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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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Per MPI rank memory allocation (min/avg/max) = 4.828 | 4.828 | 4.828 Mbytes
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Per MPI rank memory allocation (min/avg/max) = 4.446 | 4.446 | 4.446 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 3 -6.7733681 0 -2.2744931 -3.7033504
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50 1.6758903 -4.7955425 0 -2.2823355 5.670064
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@ -58,30 +61,30 @@ Step Temp E_pair E_mol TotEng Press
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150 1.6324555 -4.7286791 0 -2.280608 5.9589514
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200 1.6630725 -4.7750988 0 -2.2811136 5.7364886
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250 1.6275257 -4.7224992 0 -2.281821 5.9567365
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Loop time of 21.9463 on 1 procs for 250 steps with 4000 atoms
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Loop time of 10.0384 on 1 procs for 250 steps with 4000 atoms
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Performance: 4921.114 tau/day, 11.391 timesteps/s
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98.6% CPU use with 1 MPI tasks x 1 OpenMP threads
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Performance: 10758.705 tau/day, 24.904 timesteps/s
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98.8% CPU use with 1 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 | 21.819 | 21.819 | 21.819 | 0.0 | 99.42
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Neigh | 0.094718 | 0.094718 | 0.094718 | 0.0 | 0.43
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Comm | 0.01407 | 0.01407 | 0.01407 | 0.0 | 0.06
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Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.00
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Modify | 0.015002 | 0.015002 | 0.015002 | 0.0 | 0.07
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Other | | 0.003232 | | | 0.01
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Pair | 9.913 | 9.913 | 9.913 | 0.0 | 98.75
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Neigh | 0.095569 | 0.095569 | 0.095569 | 0.0 | 0.95
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Comm | 0.012686 | 0.012686 | 0.012686 | 0.0 | 0.13
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Output | 0.00027537 | 0.00027537 | 0.00027537 | 0.0 | 0.00
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Modify | 0.01386 | 0.01386 | 0.01386 | 0.0 | 0.14
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Other | | 0.003027 | | | 0.03
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Nlocal: 4000 ave 4000 max 4000 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 5499 ave 5499 max 5499 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 0 ave 0 max 0 min
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Neighs: 85978 ave 85978 max 85978 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 0
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Ave neighs/atom = 0
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Total # of neighbors = 85978
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Ave neighs/atom = 21.4945
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Neighbor list builds = 12
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Dangerous builds not checked
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@ -126,7 +129,7 @@ Neighbor list info ...
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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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Per MPI rank memory allocation (min/avg/max) = 4.626 | 4.626 | 4.626 Mbytes
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Per MPI rank memory allocation (min/avg/max) = 4.245 | 4.245 | 4.245 Mbytes
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Step Temp E_pair E_mol TotEng Press
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250 1.6275257 -4.7224992 0 -2.281821 5.9567365
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300 1.645592 -4.7496711 0 -2.2819002 5.8734193
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@ -134,30 +137,30 @@ Step Temp E_pair E_mol TotEng Press
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400 1.6540555 -4.7622999 0 -2.281837 5.8200413
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450 1.6264734 -4.7200865 0 -2.2809863 5.9546991
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500 1.6366891 -4.7350979 0 -2.2806781 5.9369284
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Loop time of 21.9098 on 1 procs for 250 steps with 4000 atoms
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Loop time of 10.0803 on 1 procs for 250 steps with 4000 atoms
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Performance: 4929.303 tau/day, 11.410 timesteps/s
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98.8% CPU use with 1 MPI tasks x 1 OpenMP threads
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Performance: 10713.932 tau/day, 24.801 timesteps/s
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98.7% CPU use with 1 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 | 21.68 | 21.68 | 21.68 | 0.0 | 98.95
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Neigh | 0.19625 | 0.19625 | 0.19625 | 0.0 | 0.90
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Comm | 0.014877 | 0.014877 | 0.014877 | 0.0 | 0.07
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Output | 0.00027227 | 0.00027227 | 0.00027227 | 0.0 | 0.00
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Modify | 0.013663 | 0.013663 | 0.013663 | 0.0 | 0.06
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Other | | 0.004371 | | | 0.02
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Pair | 9.8479 | 9.8479 | 9.8479 | 0.0 | 97.69
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Neigh | 0.20002 | 0.20002 | 0.20002 | 0.0 | 1.98
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Comm | 0.01437 | 0.01437 | 0.01437 | 0.0 | 0.14
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Output | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.00
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Modify | 0.013422 | 0.013422 | 0.013422 | 0.0 | 0.13
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Other | | 0.004348 | | | 0.04
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Nlocal: 4000 ave 4000 max 4000 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 5472 ave 5472 max 5472 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 0 ave 0 max 0 min
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Neighs: 86930 ave 86930 max 86930 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 0
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Ave neighs/atom = 0
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Total # of neighbors = 86930
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Ave neighs/atom = 21.7325
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Neighbor list builds = 25
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Dangerous builds = 25
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@ -208,7 +211,7 @@ Neighbor list info ...
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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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Per MPI rank memory allocation (min/avg/max) = 4.126 | 4.126 | 4.126 Mbytes
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Per MPI rank memory allocation (min/avg/max) = 3.745 | 3.745 | 3.745 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 1.6275257 -4.7224992 0 -2.281821 5.9567365
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50 1.6454666 -4.7497515 0 -2.2821686 5.8729175
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@ -216,32 +219,32 @@ Step Temp E_pair E_mol TotEng Press
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150 1.6537193 -4.7627023 0 -2.2827434 5.8177704
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200 1.6258731 -4.7205017 0 -2.2823017 5.952511
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250 1.6370862 -4.7373176 0 -2.2823022 5.925807
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Loop time of 22.091 on 1 procs for 250 steps with 4000 atoms
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Loop time of 9.93686 on 1 procs for 250 steps with 4000 atoms
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Performance: 4888.868 tau/day, 11.317 timesteps/s
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Performance: 10868.626 tau/day, 25.159 timesteps/s
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98.8% CPU use with 1 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 | 21.966 | 21.966 | 21.966 | 0.0 | 99.43
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Neigh | 0.094647 | 0.094647 | 0.094647 | 0.0 | 0.43
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Comm | 0.013071 | 0.013071 | 0.013071 | 0.0 | 0.06
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Output | 0.00027871 | 0.00027871 | 0.00027871 | 0.0 | 0.00
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Modify | 0.013882 | 0.013882 | 0.013882 | 0.0 | 0.06
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Other | | 0.003102 | | | 0.01
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Pair | 9.8119 | 9.8119 | 9.8119 | 0.0 | 98.74
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Neigh | 0.096041 | 0.096041 | 0.096041 | 0.0 | 0.97
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Comm | 0.01243 | 0.01243 | 0.01243 | 0.0 | 0.13
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Output | 0.00028133 | 0.00028133 | 0.00028133 | 0.0 | 0.00
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Modify | 0.013261 | 0.013261 | 0.013261 | 0.0 | 0.13
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Other | | 0.002994 | | | 0.03
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Nlocal: 4000 ave 4000 max 4000 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 5487 ave 5487 max 5487 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 0 ave 0 max 0 min
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Neighs: 86831 ave 86831 max 86831 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 0
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Ave neighs/atom = 0
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Total # of neighbors = 86831
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Ave neighs/atom = 21.7078
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Neighbor list builds = 12
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Dangerous builds not checked
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shell rm hybrid.data hybrid.restart
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Total wall time: 0:01:07
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Total wall time: 0:00:30
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