483 lines
30 KiB
Groff
483 lines
30 KiB
Groff
LAMMPS (27 Jun 2024 - Development - patch_27Jun2024-930-g7036930360)
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# pouring spheres into container box
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units lj
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atom_style sphere
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boundary f f f
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dimension 3
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comm_modify vel yes
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region box block -10 10 -10 10 -10 10 units box
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create_box 2 box
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Created orthogonal box = (-10 -10 -10) to (10 10 10)
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1 by 1 by 1 MPI processor grid
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pair_style hybrid gran/hooke 4000.0 NULL 100.0 NULL 0.5 1
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pair_coeff * * gran/hooke
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region container block -6 6 -6 6 -6 6 units box
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fix container all wall/gran/region hooke/history 4000.0 NULL 100.0 NULL 0.5 1 region container
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neighbor 0.3 bin
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neigh_modify delay 0 every 1 check yes
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fix 2 all nve/sphere
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fix 3 all gravity 1.0 vector 0 0 -1
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region slab block -2 2 -2 2 -2 2 units box
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fix ins all pour 100 2 4767548 vol 0.4 10 diam one 1.0 region slab ignore
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timestep 0.005
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compute 1 all temp
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compute_modify 1 dynamic/dof yes
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compute 2 all temp/sphere
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compute_modify 2 dynamic/dof yes
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thermo 100
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thermo_style custom step atoms temp c_1 c_2 press
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thermo_modify lost ignore
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compute_modify thermo_temp dynamic/dof yes
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#dump 2 all image 100 image.*.jpg type type # zoom 1.4 adiam 1.0 box no 0.0 axes yes 0.9 0.03
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#dump_modify 2 pad 5
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run 5000
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Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
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Particle insertion: 48 every 566 steps, 100 by step 1133
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Neighbor list info ...
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update: every = 1 steps, delay = 0 steps, check = yes
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 1.3
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ghost atom cutoff = 1.3
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binsize = 0.65, bins = 31 31 31
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1 neighbor lists, perpetual/occasional/extra = 1 0 0
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(1) pair gran/hooke, perpetual
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attributes: half, newton on, size
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pair build: half/size/bin/atomonly/newton
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stencil: half/bin/3d
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bin: standard
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Per MPI rank memory allocation (min/avg/max) = 0.5861 | 0.5861 | 0.5861 Mbytes
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Step Atoms Temp c_1 c_2 Press
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0 0 0 0 0 0
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WARNING: Fewer insertions than requested (../fix_pour.cpp:688)
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100 30 0.803783 0.803783 0.39507978 0.0029137134
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200 30 1.1967995 1.1967995 0.5882574 0.0043383984
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300 30 1.2814686 1.2814686 0.62987441 0.0046453238
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400 30 0.82331082 0.82331082 0.41173176 0.0029845017
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500 30 0.7708462 0.7708462 0.38777784 0.0043831147
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WARNING: Fewer insertions than requested (../fix_pour.cpp:688)
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600 64 0.51564897 0.51564897 0.26631577 0.0040059368
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700 64 0.57239348 0.57239348 0.29566901 0.0045075987
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800 64 0.61837087 0.61837087 0.32195387 0.0048123564
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900 64 0.53061888 0.53061888 0.28564763 0.0055906552
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1000 64 0.496299 0.496299 0.26801572 0.0061169128
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1100 64 0.46068308 0.46068308 0.24699057 0.0055717699
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WARNING: Fewer insertions than requested (../fix_pour.cpp:688)
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1200 99 0.39206225 0.39206225 0.21356546 0.0066294211
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1300 99 0.38624966 0.38624966 0.21345854 0.0049051051
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1400 99 0.35615284 0.35615284 0.19785725 0.0046170772
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1500 99 0.31486693 0.31486693 0.17429055 0.0064903432
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1600 99 0.26369001 0.26369001 0.15095266 0.0045226847
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1700 100 0.1925923 0.1925923 0.11308104 0.007362313
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1800 100 0.13724978 0.13724978 0.083276845 0.0058136373
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1900 100 0.077212636 0.077212636 0.053159386 0.0016509598
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2000 100 0.065294031 0.065294031 0.04372752 0.0020346467
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2100 100 0.057431398 0.057431398 0.037977068 0.0012681098
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2200 100 0.059093045 0.059093045 0.037435193 0.00096610799
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2300 100 0.03422338 0.03422338 0.025491304 0.00069886052
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2400 100 0.020558284 0.020558284 0.016163009 0.0017260663
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2500 100 0.015339709 0.015339709 0.012329236 0.00041308031
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2600 100 0.012891354 0.012891354 0.009766054 0.00030356722
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2700 100 0.0092634449 0.0092634449 0.0073580108 0.00077723051
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2800 100 0.0073925841 0.0073925841 0.0059932218 0.00016466767
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2900 100 0.0081228267 0.0081228267 0.006281761 0.00013828388
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3000 100 0.0041833223 0.0041833223 0.0035147096 0.00013160599
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3100 100 0.0035930775 0.0035930775 0.0030039922 0.00060639771
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3200 100 0.0030824465 0.0030824465 0.0026541293 0.00047391014
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3300 100 0.0035087522 0.0035087522 0.0027664508 0.00014080317
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3400 100 0.0018537868 0.0018537868 0.0017099705 6.3326674e-05
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3500 100 0.0015371228 0.0015371228 0.0014155433 0.00021612522
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3600 100 0.001708556 0.001708556 0.0014369892 8.1034202e-05
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3700 100 0.00095948652 0.00095948652 0.0009788528 3.4694023e-05
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3800 100 0.00091875668 0.00091875668 0.00086805146 3.9373686e-05
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3900 100 0.001557068 0.001557068 0.001159526 2.5178607e-05
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4000 100 0.00062012451 0.00062012451 0.00066806922 5.6680551e-06
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4100 100 0.00060940771 0.00060940771 0.00065614741 1.0137901e-05
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4200 100 0.00059538437 0.00059538437 0.00064501521 7.3679744e-06
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4300 100 0.00052946048 0.00052946048 0.00059353641 5.9225081e-06
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4400 100 0.00051202281 0.00051202281 0.00057524772 3.6198435e-05
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4500 100 0.00049986632 0.00049986632 0.00055754521 2.2275519e-05
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4600 100 0.00048187334 0.00048187334 0.00053988815 2.2015243e-05
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4700 100 0.00045261491 0.00045261491 0.00050298355 8.9681339e-05
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4800 100 0.00034965427 0.00034965427 0.0004278781 1.0983535e-05
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4900 100 0.00033555621 0.00033555621 0.00041435167 2.9266598e-05
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5000 100 0.00031387148 0.00031387148 0.00039605781 2.5628425e-05
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Loop time of 0.0497806 on 1 procs for 5000 steps with 100 atoms
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Performance: 43390431.056 tau/day, 100440.813 timesteps/s, 10.044 Matom-step/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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Pair | 0.0052991 | 0.0052991 | 0.0052991 | 0.0 | 10.64
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Neigh | 0.008529 | 0.008529 | 0.008529 | 0.0 | 17.13
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Comm | 0.00050137 | 0.00050137 | 0.00050137 | 0.0 | 1.01
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Output | 0.00028923 | 0.00028923 | 0.00028923 | 0.0 | 0.58
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Modify | 0.033612 | 0.033612 | 0.033612 | 0.0 | 67.52
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Other | | 0.00155 | | | 3.11
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Nlocal: 100 ave 100 max 100 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 0 ave 0 max 0 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 164 ave 164 max 164 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 164
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Ave neighs/atom = 1.64
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Neighbor list builds = 281
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Dangerous builds = 0
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region container delete
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variable theta equal (step-5000)*(4.0*PI/5000)
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region container block -6 6 -6 6 -6 6 units box rotate v_theta 0 0 0 0 0 1
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run 5000
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Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
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WARNING: Region properties for region container changed between runs, resetting its motion (../fix_wall_gran_region.cpp:96)
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Per MPI rank memory allocation (min/avg/max) = 5.837 | 5.837 | 5.837 Mbytes
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Step Atoms Temp c_1 c_2 Press
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5000 100 0.00031387148 0.00031387148 0.00039605781 2.6174978e-05
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5100 100 0.54537023 0.54537023 0.30042175 0.0087427352
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5200 100 0.57210852 0.57210852 0.3192468 0.0098134067
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5300 100 0.7168108 0.7168108 0.38577893 0.011004584
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5400 100 0.78895524 0.78895524 0.41889428 0.013555713
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5500 100 0.87797874 0.87797874 0.45689223 0.01565356
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5600 100 0.95424379 0.95424379 0.48830429 0.014707858
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5700 100 1.0046012 1.0046012 0.51054927 0.01469179
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5800 100 1.0371453 1.0371453 0.5262568 0.015576788
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5900 100 1.0545743 1.0545743 0.5361173 0.01589889
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6000 100 1.0932949 1.0932949 0.55402214 0.017484573
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6100 100 1.1148364 1.1148364 0.56241126 0.01721788
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6200 100 1.1315267 1.1315267 0.57050887 0.017961246
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6300 100 1.1506124 1.1506124 0.58009471 0.017159062
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6400 100 1.1663328 1.1663328 0.5876586 0.017935311
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6500 100 1.1821086 1.1821086 0.59595161 0.018005315
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6600 100 1.2039397 1.2039397 0.60567524 0.021604662
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6700 100 1.2269912 1.2269912 0.61770225 0.018907995
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6800 100 1.2447035 1.2447035 0.6257652 0.020537656
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6900 100 1.2625323 1.2625323 0.63486698 0.020106131
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7000 100 1.2617127 1.2617127 0.63318163 0.019670429
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7100 100 1.260715 1.260715 0.63311254 0.01981063
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7200 100 1.2790404 1.2790404 0.64079 0.02021891
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7300 100 1.2760228 1.2760228 0.6395331 0.021749943
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7400 100 1.2799657 1.2799657 0.64139079 0.020472918
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7500 100 1.2846472 1.2846472 0.64343078 0.02061003
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7600 100 1.2883963 1.2883963 0.64491863 0.020748893
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7700 100 1.2926891 1.2926891 0.6468454 0.02059959
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7800 100 1.3033563 1.3033563 0.65126208 0.021822102
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7900 100 1.3025795 1.3025795 0.65069464 0.021213858
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8000 100 1.3052548 1.3052548 0.65209881 0.021398728
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8100 100 1.3069801 1.3069801 0.6530457 0.021245966
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8200 100 1.3092011 1.3092011 0.65438349 0.02122166
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8300 100 1.3101277 1.3101277 0.65518546 0.021329292
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8400 100 1.3117013 1.3117013 0.65550345 0.021460379
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8500 100 1.3144455 1.3144455 0.65685825 0.021604641
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8600 100 1.3164134 1.3164134 0.65789495 0.021563159
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8700 100 1.3186879 1.3186879 0.6591421 0.021754259
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8800 100 1.3216911 1.3216911 0.66041154 0.022161545
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8900 100 1.3207611 1.3207611 0.65988391 0.021812278
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9000 100 1.3213163 1.3213163 0.66021107 0.021890934
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9100 100 1.3224957 1.3224957 0.66088572 0.021825725
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9200 100 1.3240758 1.3240758 0.66183609 0.021785081
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9300 100 1.3254189 1.3254189 0.66280087 0.021665121
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9400 100 1.3325923 1.3325923 0.66627599 0.021935299
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9500 100 1.3403779 1.3403779 0.66969078 0.022258389
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9600 100 1.3360821 1.3360821 0.66729084 0.022125375
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9700 100 1.3364048 1.3364048 0.66733374 0.022084635
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9800 100 1.3348391 1.3348391 0.66653654 0.021957941
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9900 100 1.3340902 1.3340902 0.66619851 0.022132442
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10000 100 1.3341233 1.3341233 0.66625291 0.02242346
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Loop time of 0.170031 on 1 procs for 5000 steps with 100 atoms
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Performance: 12703591.746 tau/day, 29406.462 timesteps/s, 2.941 Matom-step/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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Pair | 0.02428 | 0.02428 | 0.02428 | 0.0 | 14.28
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Neigh | 0.02016 | 0.02016 | 0.02016 | 0.0 | 11.86
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Comm | 0.00063308 | 0.00063308 | 0.00063308 | 0.0 | 0.37
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Output | 0.00026926 | 0.00026926 | 0.00026926 | 0.0 | 0.16
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Modify | 0.12295 | 0.12295 | 0.12295 | 0.0 | 72.31
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Other | | 0.001744 | | | 1.03
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Nlocal: 100 ave 100 max 100 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 0 ave 0 max 0 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 186 ave 186 max 186 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 186
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Ave neighs/atom = 1.86
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Neighbor list builds = 626
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Dangerous builds = 0
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region container delete
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region container block -6 6 -6 6 -6 6 units box
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run 5000
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Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
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Per MPI rank memory allocation (min/avg/max) = 5.837 | 5.837 | 5.837 Mbytes
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Step Atoms Temp c_1 c_2 Press
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10000 100 1.3341233 1.3341233 0.66625291 0.022389629
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10100 100 0.29934208 0.29934208 0.17559716 0.0080511663
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10200 100 0.15937333 0.15937333 0.10361049 0.0052770441
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10300 100 0.083457844 0.083457844 0.067443759 0.0019700613
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10400 100 0.065692832 0.065692832 0.055653291 0.0018339668
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10500 100 0.052804438 0.052804438 0.045281034 0.0016027455
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10600 100 0.04328663 0.04328663 0.037333736 0.0010520803
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10700 100 0.034758594 0.034758594 0.030913039 0.00098209982
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10800 100 0.031059386 0.031059386 0.027743119 0.00043771073
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10900 100 0.025257043 0.025257043 0.023417455 0.00057319686
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11000 100 0.020661736 0.020661736 0.019736355 0.00027957807
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11100 100 0.017347891 0.017347891 0.017523904 0.00033806442
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11200 100 0.013838843 0.013838843 0.013891648 0.0004814668
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11300 100 0.010848849 0.010848849 0.011429994 0.00017218727
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11400 100 0.0087243303 0.0087243303 0.0089442702 0.00075858277
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11500 100 0.0073404505 0.0073404505 0.0074359014 0.00016419055
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11600 100 0.005593778 0.005593778 0.0059169171 0.00067508582
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11700 100 0.0051164194 0.0051164194 0.0053270943 8.4490639e-05
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11800 100 0.00441161 0.00441161 0.0046984183 8.1750645e-05
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11900 100 0.0040823871 0.0040823871 0.0044273607 0.00057274663
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12000 100 0.0036457853 0.0036457853 0.0041171254 6.4466313e-05
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12100 100 0.0034927566 0.0034927566 0.0039732335 0.00010435211
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12200 100 0.0034030997 0.0034030997 0.0038913895 7.5846038e-05
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12300 100 0.0032970662 0.0032970662 0.0036879396 8.4270392e-05
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12400 100 0.0031107627 0.0031107627 0.0034222463 0.00010403492
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12500 100 0.0029402407 0.0029402407 0.0033029532 3.6385479e-05
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12600 100 0.0027926657 0.0027926657 0.0031897566 4.143403e-05
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12700 100 0.0026584426 0.0026584426 0.0030863436 0.00017608636
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12800 100 0.0020593472 0.0020593472 0.0024174548 2.5484422e-05
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12900 100 0.0019445876 0.0019445876 0.0023331214 1.3291393e-05
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13000 100 0.0019356798 0.0019356798 0.0023208275 3.7775631e-05
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13100 100 0.001917674 0.001917674 0.0023067328 2.3731216e-05
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13200 100 0.0018402122 0.0018402122 0.0022290175 2.3227838e-05
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13300 100 0.0017947406 0.0017947406 0.0021839926 5.68555e-05
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13400 100 0.0016930751 0.0016930751 0.0020981569 3.762312e-05
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13500 100 0.0016591044 0.0016591044 0.0020636607 2.0531417e-05
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13600 100 0.0015170608 0.0015170608 0.0019236349 2.87871e-05
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13700 100 0.0014040099 0.0014040099 0.0017412115 3.7091497e-05
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13800 100 0.0013892837 0.0013892837 0.0017134626 1.7192386e-05
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13900 100 0.0013189709 0.0013189709 0.0016364794 0.00022920131
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14000 100 0.0012610766 0.0012610766 0.0015926858 1.5605822e-05
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14100 100 0.0010746324 0.0010746324 0.0014018754 1.8598362e-05
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14200 100 0.0010259837 0.0010259837 0.0013546872 1.7918726e-05
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14300 100 0.0008919653 0.0008919653 0.0011534101 0.00015490093
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14400 100 0.00087001531 0.00087001531 0.0011016258 1.0766439e-05
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14500 100 0.00083846397 0.00083846397 0.0010767041 1.0375992e-05
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14600 100 0.0008155908 0.0008155908 0.00105642 1.2582086e-05
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14700 100 0.00080868405 0.00080868405 0.00104978 7.027334e-05
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14800 100 0.00073613153 0.00073613153 0.00098179118 3.236684e-05
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14900 100 0.00071371931 0.00071371931 0.00095309072 8.6245124e-06
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15000 100 0.00070031746 0.00070031746 0.0009423403 2.4693888e-05
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Loop time of 0.0531531 on 1 procs for 5000 steps with 100 atoms
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Performance: 40637346.357 tau/day, 94067.931 timesteps/s, 9.407 Matom-step/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 | 0.0049693 | 0.0049693 | 0.0049693 | 0.0 | 9.35
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Neigh | 0.0033529 | 0.0033529 | 0.0033529 | 0.0 | 6.31
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Comm | 0.00045859 | 0.00045859 | 0.00045859 | 0.0 | 0.86
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Output | 0.00031163 | 0.00031163 | 0.00031163 | 0.0 | 0.59
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Modify | 0.042417 | 0.042417 | 0.042417 | 0.0 | 79.80
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Other | | 0.001644 | | | 3.09
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Nlocal: 100 ave 100 max 100 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 0 ave 0 max 0 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 157 ave 157 max 157 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 157
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Ave neighs/atom = 1.57
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Neighbor list builds = 101
|
|
Dangerous builds = 0
|
|
|
|
region container delete
|
|
variable theta equal (step-15000)*(4.0*PI/5000)
|
|
region container block -6 6 -6 6 -6 6 units box rotate v_theta 0 0 0 1 1 1
|
|
run 5000
|
|
Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
|
|
Per MPI rank memory allocation (min/avg/max) = 5.837 | 5.837 | 5.837 Mbytes
|
|
Step Atoms Temp c_1 c_2 Press
|
|
15000 100 0.00070031746 0.00070031746 0.0009423403 2.4820402e-05
|
|
15100 100 1.0378931 1.0378931 0.67940294 0.014665698
|
|
15200 100 1.0517533 1.0517533 0.69115597 0.01309217
|
|
15300 100 1.1062671 1.1062671 0.73515555 0.015692859
|
|
15400 100 1.385963 1.385963 0.89710836 0.022187064
|
|
15500 100 1.5008849 1.5008849 0.94689573 0.030001316
|
|
15600 100 1.6919387 1.6919387 1.0471028 0.026806301
|
|
15700 100 1.8311512 1.8311512 1.1071134 0.024492529
|
|
15800 100 1.8517819 1.8517819 1.1216762 0.028629961
|
|
15900 100 1.8895616 1.8895616 1.1177621 0.028934483
|
|
16000 100 2.0691195 2.0691195 1.1848851 0.032794489
|
|
16100 100 2.2520282 2.2520282 1.26292 0.030167679
|
|
16200 100 2.2879859 2.2879859 1.2866695 0.02974115
|
|
16300 100 2.3679798 2.3679798 1.3150501 0.032771704
|
|
16400 100 2.3846251 2.3846251 1.3122933 0.029948284
|
|
16500 100 2.528765 2.528765 1.3886857 0.032511301
|
|
16600 100 2.5465734 2.5465734 1.4009546 0.033614459
|
|
16700 100 2.6883939 2.6883939 1.457327 0.039494183
|
|
16800 100 2.8655546 2.8655546 1.5468292 0.036099395
|
|
16900 100 2.8919695 2.8919695 1.5768619 0.037384016
|
|
17000 100 3.0433407 3.0433407 1.6445056 0.037344364
|
|
17100 100 3.2283804 3.2283804 1.7335616 0.041395151
|
|
17200 100 3.3098823 3.3098823 1.7794605 0.04616548
|
|
17300 100 3.3890828 3.3890828 1.8289994 0.050512368
|
|
17400 100 3.278912 3.278912 1.7770308 0.04270684
|
|
17500 100 3.3373113 3.3373113 1.7927421 0.056764855
|
|
17600 100 3.3264731 3.3264731 1.8066541 0.045863538
|
|
17700 100 3.0707481 3.0707481 1.6881602 0.047285321
|
|
17800 100 3.0911023 3.0911023 1.7142589 0.040005715
|
|
17900 100 3.1368 3.1368 1.7314207 0.043475979
|
|
18000 100 3.1705064 3.1705064 1.7503598 0.042272578
|
|
18100 100 3.2348301 3.2348301 1.7599183 0.042974559
|
|
18200 100 3.4676237 3.4676237 1.8675014 0.051937094
|
|
18300 100 3.460493 3.460493 1.8710624 0.04615202
|
|
18400 100 3.4132328 3.4132328 1.8379148 0.048316249
|
|
18500 100 3.6046 3.6046 1.936101 0.046093227
|
|
18600 100 3.6898847 3.6898847 1.985425 0.048623681
|
|
18700 100 3.8073645 3.8073645 2.0517694 0.051139644
|
|
18800 100 3.9453683 3.9453683 2.121645 0.053091211
|
|
18900 100 3.891796 3.891796 2.1038949 0.047975378
|
|
19000 100 3.9805517 3.9805517 2.143216 0.052740909
|
|
19100 100 3.8032187 3.8032187 2.0535533 0.060896481
|
|
19200 100 3.8956813 3.8956813 2.1023053 0.055995941
|
|
19300 100 3.8441465 3.8441465 2.0783298 0.055586425
|
|
19400 100 3.6983054 3.6983054 1.9993476 0.051487825
|
|
19500 100 3.9082901 3.9082901 2.110386 0.055361137
|
|
19600 100 3.8183806 3.8183806 2.0521248 0.054637936
|
|
19700 100 3.9479599 3.9479599 2.123487 0.05654763
|
|
19800 100 3.7900356 3.7900356 2.0309629 0.055030689
|
|
19900 100 3.8526352 3.8526352 2.079537 0.052237722
|
|
20000 100 3.7004965 3.7004965 2.0054313 0.052260073
|
|
Loop time of 0.141466 on 1 procs for 5000 steps with 100 atoms
|
|
|
|
Performance: 15268708.811 tau/day, 35344.233 timesteps/s, 3.534 Matom-step/s
|
|
99.8% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 0.0092801 | 0.0092801 | 0.0092801 | 0.0 | 6.56
|
|
Neigh | 0.030749 | 0.030749 | 0.030749 | 0.0 | 21.74
|
|
Comm | 0.00076276 | 0.00076276 | 0.00076276 | 0.0 | 0.54
|
|
Output | 0.00026657 | 0.00026657 | 0.00026657 | 0.0 | 0.19
|
|
Modify | 0.098434 | 0.098434 | 0.098434 | 0.0 | 69.58
|
|
Other | | 0.001973 | | | 1.39
|
|
|
|
Nlocal: 100 ave 100 max 100 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 144 ave 144 max 144 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 144
|
|
Ave neighs/atom = 1.44
|
|
Neighbor list builds = 906
|
|
Dangerous builds = 0
|
|
|
|
region container delete
|
|
region container block -6 6 -6 6 -6 6 units box
|
|
run 5000
|
|
Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
|
|
Per MPI rank memory allocation (min/avg/max) = 5.837 | 5.837 | 5.837 Mbytes
|
|
Step Atoms Temp c_1 c_2 Press
|
|
20000 100 3.7004965 3.7004965 2.0054313 0.051978523
|
|
20100 100 1.0456682 1.0456682 0.65203589 0.01426764
|
|
20200 100 0.92132571 0.92132571 0.56692143 0.016160496
|
|
20300 100 0.9080139 0.9080139 0.54653258 0.011333456
|
|
20400 100 0.95504442 0.95504442 0.56626124 0.011989567
|
|
20500 100 0.85373295 0.85373295 0.5162143 0.011906206
|
|
20600 100 1.0224737 1.0224737 0.59801919 0.012676175
|
|
20700 100 0.98041767 0.98041767 0.57722359 0.015534239
|
|
20800 100 0.94580127 0.94580127 0.54452681 0.014648617
|
|
20900 100 0.92685337 0.92685337 0.52998999 0.012221026
|
|
21000 100 0.67355263 0.67355263 0.38349088 0.0096954349
|
|
21100 100 0.30344447 0.30344447 0.20123228 0.0065577613
|
|
21200 100 0.16818819 0.16818819 0.12097279 0.0042401405
|
|
21300 100 0.10742131 0.10742131 0.082910182 0.0032814832
|
|
21400 100 0.096764554 0.096764554 0.071534839 0.0029435039
|
|
21500 100 0.046970465 0.046970465 0.04129138 0.0017468115
|
|
21600 100 0.032766377 0.032766377 0.026265793 0.0016491276
|
|
21700 100 0.022152668 0.022152668 0.019394268 0.00050552315
|
|
21800 100 0.020778 0.020778 0.017776111 0.00098557239
|
|
21900 100 0.020778283 0.020778283 0.017641295 0.00074778783
|
|
22000 100 0.01698488 0.01698488 0.01429695 0.0005628648
|
|
22100 100 0.01418614 0.01418614 0.012102299 0.00051794337
|
|
22200 100 0.013346276 0.013346276 0.011394805 0.00032236098
|
|
22300 100 0.0079928433 0.0079928433 0.0077723623 0.00022112873
|
|
22400 100 0.0076254375 0.0076254375 0.0073027877 0.00031949798
|
|
22500 100 0.0069692597 0.0069692597 0.0069664447 0.00021312177
|
|
22600 100 0.006390305 0.006390305 0.0064208682 0.00041289648
|
|
22700 100 0.0056975941 0.0056975941 0.0057521988 0.00030399038
|
|
22800 100 0.0044357329 0.0044357329 0.0045549598 0.00017846882
|
|
22900 100 0.0036644546 0.0036644546 0.0038064043 0.00023078463
|
|
23000 100 0.002829538 0.002829538 0.0032135364 0.00022739562
|
|
23100 100 0.0027443908 0.0027443908 0.0030949164 0.00020554818
|
|
23200 100 0.0026840272 0.0026840272 0.00304758 0.00016936931
|
|
23300 100 0.0024070816 0.0024070816 0.0027285777 0.00016201789
|
|
23400 100 0.0021175586 0.0021175586 0.0023871632 0.00029731473
|
|
23500 100 0.0020591834 0.0020591834 0.0022740401 0.00015989214
|
|
23600 100 0.0020569788 0.0020569788 0.0022646534 0.00015753267
|
|
23700 100 0.0019823585 0.0019823585 0.0021969033 0.00015346211
|
|
23800 100 0.0021461846 0.0021461846 0.0022696006 0.00025075823
|
|
23900 100 0.001964677 0.001964677 0.0021583248 0.00014863082
|
|
24000 100 0.0019474488 0.0019474488 0.0021316684 0.00013004574
|
|
24100 100 0.0024970295 0.0024970295 0.0023832844 9.8929573e-05
|
|
24200 100 0.0017561148 0.0017561148 0.0019839926 7.1132622e-05
|
|
24300 100 0.0016986298 0.0016986298 0.001930582 7.1465912e-05
|
|
24400 100 0.001571577 0.001571577 0.0018168131 0.00015652173
|
|
24500 100 0.0015605078 0.0015605078 0.001789223 6.9843415e-05
|
|
24600 100 0.0018490208 0.0018490208 0.0019049916 5.2092258e-05
|
|
24700 100 0.0014134222 0.0014134222 0.0016814396 4.4173713e-05
|
|
24800 100 0.0013062268 0.0013062268 0.001520288 3.6497646e-05
|
|
24900 100 0.0012718438 0.0012718438 0.0014563564 3.8597512e-05
|
|
25000 100 0.0012686432 0.0012686432 0.0014211643 4.791856e-05
|
|
Loop time of 0.0562653 on 1 procs for 5000 steps with 100 atoms
|
|
|
|
Performance: 38389540.983 tau/day, 88864.678 timesteps/s, 8.886 Matom-step/s
|
|
99.8% CPU use with 1 MPI tasks x no OpenMP threads
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 0.0068337 | 0.0068337 | 0.0068337 | 0.0 | 12.15
|
|
Neigh | 0.0087607 | 0.0087607 | 0.0087607 | 0.0 | 15.57
|
|
Comm | 0.00052045 | 0.00052045 | 0.00052045 | 0.0 | 0.92
|
|
Output | 0.00029698 | 0.00029698 | 0.00029698 | 0.0 | 0.53
|
|
Modify | 0.038112 | 0.038112 | 0.038112 | 0.0 | 67.74
|
|
Other | | 0.001742 | | | 3.10
|
|
|
|
Nlocal: 100 ave 100 max 100 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 150 ave 150 max 150 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 150
|
|
Ave neighs/atom = 1.5
|
|
Neighbor list builds = 267
|
|
Dangerous builds = 0
|
|
Total wall time: 0:00:00
|