485 lines
30 KiB
Groff
485 lines
30 KiB
Groff
LAMMPS (8 Feb 2023)
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OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
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using 1 OpenMP thread(s) per MPI task
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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 2 by 2 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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Particle insertion: 48 every 566 steps, 100 by step 1133
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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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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/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) = 0.4843 | 0.4843 | 0.4843 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 (src/GRANULAR/fix_pour.cpp:681)
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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 (src/GRANULAR/fix_pour.cpp:681)
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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 (src/GRANULAR/fix_pour.cpp:681)
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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 0.059093046 0.059093046 0.037435194 0.00096610935
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2300 100 0.034223376 0.034223376 0.025491303 0.00069886041
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2400 100 0.020558283 0.020558283 0.016163008 0.0017260646
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2500 100 0.015339698 0.015339698 0.012329233 0.00041312351
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2600 100 0.012891357 0.012891357 0.0097660566 0.00030356702
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2700 100 0.0092631621 0.0092631621 0.0073576327 0.00077729311
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2800 100 0.0073866488 0.0073866488 0.0060126175 0.00018677664
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2900 100 0.0081122362 0.0081122362 0.0062557089 0.00013749542
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3000 100 0.0042333757 0.0042333757 0.0035407672 0.00016515787
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3100 100 0.0035433278 0.0035433278 0.0029683167 0.00033693479
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3200 100 0.0030692964 0.0030692964 0.0026495167 0.00043739373
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3300 100 0.0033703684 0.0033703684 0.0026931948 0.00014857157
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3400 100 0.0018405709 0.0018405709 0.0016990035 6.0202278e-05
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3500 100 0.0014788087 0.0014788087 0.0013889916 0.00016730937
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3600 100 0.0015932961 0.0015932961 0.0013807898 0.0001418157
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3700 100 0.00096238915 0.00096238915 0.00097931829 6.7974535e-05
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3800 100 0.00093087985 0.00093087985 0.00087659377 0.0001504142
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3900 100 0.0015825065 0.0015825065 0.0011708936 1.9583518e-05
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4000 100 0.00062295367 0.00062295367 0.00067129665 3.9455653e-05
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4100 100 0.00061259406 0.00061259406 0.00065710963 1.8540759e-05
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4200 100 0.00059619666 0.00059619666 0.00064365219 7.3779336e-06
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4300 100 0.00051191641 0.00051191641 0.00057870947 6.3349656e-06
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4400 100 0.00050668587 0.00050668587 0.00057057233 6.2702376e-06
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4500 100 0.00049474942 0.00049474942 0.00055151343 1.5746831e-05
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4600 100 0.00049309932 0.00049309932 0.00054086323 6.1021041e-06
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4700 100 0.00049263883 0.00049263883 0.00052677244 6.0964056e-06
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4800 100 0.00041885021 0.00041885021 0.00047389202 9.5350789e-05
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4900 100 0.00035596444 0.00035596444 0.00042522549 5.8036712e-05
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5000 100 0.00032946897 0.00032946897 0.00040320773 6.5350005e-06
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Loop time of 0.0763179 on 4 procs for 5000 steps with 100 atoms
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Performance: 28302682.620 tau/day, 65515.469 timesteps/s, 6.552 Matom-step/s
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96.7% CPU use with 4 MPI tasks x 1 OpenMP threads
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MPI task timing breakdown:
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Section | min time | avg time | max time |%varavg| %total
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---------------------------------------------------------------
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Pair | 0.0010572 | 0.0039588 | 0.0074661 | 4.6 | 5.19
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Neigh | 0.0025868 | 0.0049885 | 0.0075283 | 3.4 | 6.54
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Comm | 0.011862 | 0.014631 | 0.018383 | 2.0 | 19.17
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Output | 0.0009702 | 0.0012326 | 0.0014234 | 0.5 | 1.62
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Modify | 0.0019843 | 0.018558 | 0.036592 | 12.2 | 24.32
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Other | | 0.03295 | | | 43.17
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Nlocal: 25 ave 54 max 0 min
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Histogram: 2 0 0 0 0 0 0 0 1 1
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Nghost: 4.5 ave 10 max 0 min
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Histogram: 2 0 0 0 0 0 0 0 1 1
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Neighs: 40.5 ave 94 max 0 min
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Histogram: 2 0 0 0 0 0 0 1 0 1
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Total # of neighbors = 162
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Ave neighs/atom = 1.62
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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 (src/GRANULAR/fix_wall_gran_region.cpp:101)
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Per MPI rank memory allocation (min/avg/max) = 5.609 | 5.672 | 5.735 Mbytes
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Step Atoms Temp c_1 c_2 Press
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5000 100 0.00032946897 0.00032946897 0.00040320773 6.050219e-06
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5100 100 0.54371575 0.54371575 0.29836301 0.008148168
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5200 100 0.60281896 0.60281896 0.33161676 0.0083772071
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5300 100 0.70823011 0.70823011 0.38289657 0.0099694209
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5400 100 0.78467127 0.78467127 0.4133495 0.010119104
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5500 100 0.85741178 0.85741178 0.44761254 0.013013239
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5600 100 0.93241573 0.93241573 0.47879351 0.017769592
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5700 100 1.019104 1.019104 0.51644461 0.015312937
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5800 100 1.0550014 1.0550014 0.53450507 0.017227797
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5900 100 1.0910946 1.0910946 0.55272891 0.017469625
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6000 100 1.1275288 1.1275288 0.56906788 0.018958103
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6100 100 1.1545017 1.1545017 0.58324166 0.019220208
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6200 100 1.1815817 1.1815817 0.59552677 0.019397271
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6300 100 1.1963931 1.1963931 0.60251664 0.018382058
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6400 100 1.2084652 1.2084652 0.60776713 0.020027986
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6500 100 1.2217215 1.2217215 0.61406339 0.021750945
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6600 100 1.2364016 1.2364016 0.62124174 0.021701243
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6700 100 1.2739954 1.2739954 0.63930766 0.02025277
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6800 100 1.3032733 1.3032733 0.65268105 0.021684843
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6900 100 1.3226653 1.3226653 0.66168772 0.021187963
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7000 100 1.3464995 1.3464995 0.67431153 0.022066117
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7100 100 1.3250485 1.3250485 0.66342366 0.02109487
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7200 100 1.3384316 1.3384316 0.67035095 0.021554113
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7300 100 1.3280234 1.3280234 0.66553439 0.020829435
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7400 100 1.3218971 1.3218971 0.66186263 0.020882591
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7500 100 1.3293858 1.3293858 0.66506462 0.020897778
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7600 100 1.3386019 1.3386019 0.66909392 0.020754479
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7700 100 1.3465327 1.3465327 0.67316081 0.021231547
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7800 100 1.3510586 1.3510586 0.67531764 0.021053475
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7900 100 1.3508987 1.3508987 0.67535907 0.020769633
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8000 100 1.3575635 1.3575635 0.67875993 0.022020776
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8100 100 1.3655144 1.3655144 0.68258066 0.021016999
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8200 100 1.375187 1.375187 0.68732222 0.021385146
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8300 100 1.3799568 1.3799568 0.69000134 0.02114428
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8400 100 1.3755871 1.3755871 0.68757909 0.022395102
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8500 100 1.3708345 1.3708345 0.68509834 0.021603853
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8600 100 1.3689806 1.3689806 0.68388935 0.022127839
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8700 100 1.3697516 1.3697516 0.68411868 0.02165119
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8800 100 1.3700522 1.3700522 0.68423671 0.021554001
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8900 100 1.3705045 1.3705045 0.68451935 0.021470392
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9000 100 1.3715107 1.3715107 0.68506443 0.021789844
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9100 100 1.3707806 1.3707806 0.68467539 0.021451331
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9200 100 1.371112 1.371112 0.68485975 0.021479203
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9300 100 1.3716851 1.3716851 0.68516034 0.021515076
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9400 100 1.3719031 1.3719031 0.68529221 0.021502802
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9500 100 1.3726759 1.3726759 0.68544012 0.021585119
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9600 100 1.3746583 1.3746583 0.68636924 0.02206073
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9700 100 1.3761662 1.3761662 0.68716579 0.021533719
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9800 100 1.3760157 1.3760157 0.687092 0.02163129
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9900 100 1.3762626 1.3762626 0.68726404 0.021707045
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10000 100 1.376303 1.376303 0.68735031 0.022306557
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Loop time of 0.128472 on 4 procs for 5000 steps with 100 atoms
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Performance: 16812995.511 tau/day, 38918.971 timesteps/s, 3.892 Matom-step/s
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98.7% CPU use with 4 MPI tasks x 1 OpenMP threads
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MPI task timing breakdown:
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Section | min time | avg time | max time |%varavg| %total
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---------------------------------------------------------------
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Pair | 0.0012241 | 0.0085024 | 0.016023 | 7.8 | 6.62
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Neigh | 0.0051137 | 0.0079745 | 0.011012 | 3.2 | 6.21
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Comm | 0.0050448 | 0.009504 | 0.015048 | 4.6 | 7.40
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Output | 0.00090309 | 0.0014765 | 0.0019648 | 1.2 | 1.15
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Modify | 0.0072253 | 0.041211 | 0.076226 | 16.7 | 32.08
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Other | | 0.0598 | | | 46.55
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Nlocal: 25 ave 51 max 0 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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Nghost: 3.25 ave 7 max 0 min
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Histogram: 2 0 0 0 0 0 0 0 1 1
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Neighs: 46 ave 101 max 0 min
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Histogram: 2 0 0 0 0 0 0 0 1 1
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Total # of neighbors = 184
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Ave neighs/atom = 1.84
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Neighbor list builds = 628
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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) = 5.609 | 5.672 | 5.735 Mbytes
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Step Atoms Temp c_1 c_2 Press
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10000 100 1.376303 1.376303 0.68735031 0.022411506
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10100 100 0.28192752 0.28192752 0.16298909 0.0041760951
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10200 100 0.14576408 0.14576408 0.10117889 0.0058653094
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10300 100 0.10070361 0.10070361 0.078060938 0.0041432979
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10400 100 0.07455595 0.07455595 0.061163197 0.0029733745
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10500 100 0.063531027 0.063531027 0.052515707 0.0015731241
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10600 100 0.049259626 0.049259626 0.041321284 0.00073083104
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10700 100 0.037377957 0.037377957 0.032017729 0.0022631642
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10800 100 0.031849901 0.031849901 0.027079116 0.0014148618
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10900 100 0.02795233 0.02795233 0.02461403 0.00037567522
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11000 100 0.02597858 0.02597858 0.022516094 0.00054992645
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11100 100 0.021812043 0.021812043 0.019276946 0.00043233309
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11200 100 0.019318956 0.019318956 0.017224213 0.00035792964
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11300 100 0.017760494 0.017760494 0.01578407 0.00056959435
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11400 100 0.015485043 0.015485043 0.013703 0.00061308169
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11500 100 0.015051781 0.015051781 0.012994991 0.00040607387
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11600 100 0.012204953 0.012204953 0.01079191 0.00059482171
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11700 100 0.011242847 0.011242847 0.0096811013 0.00018299476
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11800 100 0.0089605707 0.0089605707 0.0075086629 0.0012779422
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11900 100 0.0065544011 0.0065544011 0.0056480432 0.00039599272
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12000 100 0.0048068901 0.0048068901 0.004185961 0.00022434097
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12100 100 0.0045272524 0.0045272524 0.0039084556 7.8443821e-05
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12200 100 0.0038926209 0.0038926209 0.0033949999 0.00011203445
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12300 100 0.0034653 0.0034653 0.0030246557 0.00014999893
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12400 100 0.0034031041 0.0034031041 0.0029879474 7.9628343e-05
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12500 100 0.0032219984 0.0032219984 0.0028369239 6.1651251e-05
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12600 100 0.0031148659 0.0031148659 0.0027543848 5.7332789e-05
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12700 100 0.0027407824 0.0027407824 0.0024822578 5.150993e-05
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12800 100 0.0026205294 0.0026205294 0.0023576698 8.896122e-05
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12900 100 0.0025633289 0.0025633289 0.0023134486 7.0525939e-05
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13000 100 0.0025434711 0.0025434711 0.0022833007 5.5638668e-05
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13100 100 0.0025046562 0.0025046562 0.002227265 5.2772716e-05
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13200 100 0.0023544645 0.0023544645 0.0021086805 0.00030775943
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13300 100 0.0022163971 0.0022163971 0.0020107508 4.9204292e-05
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13400 100 0.0021307794 0.0021307794 0.0019334987 4.8144132e-05
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13500 100 0.0019891796 0.0019891796 0.0018128084 4.8532374e-05
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13600 100 0.0018591538 0.0018591538 0.0016721703 4.4781385e-05
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13700 100 0.001768055 0.001768055 0.001597222 1.6800418e-05
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13800 100 0.001569014 0.001569014 0.0014331265 4.2982654e-05
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13900 100 0.0013700893 0.0013700893 0.0012782771 4.8209662e-05
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14000 100 0.0012398662 0.0012398662 0.0011606486 5.5766702e-05
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14100 100 0.0011707267 0.0011707267 0.0010811523 3.4913501e-05
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14200 100 0.0010483984 0.0010483984 0.0009831881 3.4742894e-05
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14300 100 0.0010043196 0.0010043196 0.00092474592 3.4196115e-05
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14400 100 0.00094238924 0.00094238924 0.00087181843 8.1414071e-05
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14500 100 0.00093341457 0.00093341457 0.00086429224 3.3276909e-05
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14600 100 0.00086042474 0.00086042474 0.00079524877 3.2260019e-05
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14700 100 0.00080525469 0.00080525469 0.00075380989 2.8374703e-05
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14800 100 0.00070848512 0.00070848512 0.0006762901 2.9937591e-05
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14900 100 0.00060414588 0.00060414588 0.00058494979 2.5684401e-05
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15000 100 0.00054251571 0.00054251571 0.00053643753 4.5496354e-05
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Loop time of 0.0553238 on 4 procs for 5000 steps with 100 atoms
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Performance: 39042861.362 tau/day, 90376.994 timesteps/s, 9.038 Matom-step/s
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98.2% CPU use with 4 MPI tasks x 1 OpenMP threads
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MPI task timing breakdown:
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Section | min time | avg time | max time |%varavg| %total
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---------------------------------------------------------------
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Pair | 0.00085556 | 0.0028667 | 0.0052429 | 3.6 | 5.18
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Neigh | 0.00076731 | 0.0012173 | 0.0016987 | 1.3 | 2.20
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Comm | 0.0016497 | 0.0060965 | 0.010792 | 5.7 | 11.02
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Output | 0.00072675 | 0.00099509 | 0.0011615 | 0.0 | 1.80
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Modify | 0.00064371 | 0.014719 | 0.030427 | 11.6 | 26.61
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Other | | 0.02943 | | | 53.19
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Nlocal: 25 ave 54 max 0 min
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Histogram: 2 0 0 0 0 0 0 0 1 1
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Nghost: 5 ave 11 max 0 min
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Histogram: 2 0 0 0 0 0 0 0 1 1
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Neighs: 40 ave 88 max 0 min
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Histogram: 2 0 0 0 0 0 0 0 1 1
|
|
|
|
Total # of neighbors = 160
|
|
Ave neighs/atom = 1.6
|
|
Neighbor list builds = 97
|
|
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) = 5.609 | 5.672 | 5.735 Mbytes
|
|
Step Atoms Temp c_1 c_2 Press
|
|
15000 100 0.00054251571 0.00054251571 0.00053643753 4.3506263e-05
|
|
15100 100 1.1164435 1.1164435 0.7163854 0.017358175
|
|
15200 100 1.0384203 1.0384203 0.66790042 0.016095459
|
|
15300 100 1.0829984 1.0829984 0.712381 0.015915015
|
|
15400 100 1.4187366 1.4187366 0.89537718 0.023771032
|
|
15500 100 1.5397547 1.5397547 0.97895571 0.025145916
|
|
15600 100 1.7993339 1.7993339 1.1003794 0.026783317
|
|
15700 100 1.8858073 1.8858073 1.1481696 0.030802833
|
|
15800 100 1.9368129 1.9368129 1.1450129 0.032144729
|
|
15900 100 2.0379823 2.0379823 1.1738926 0.031969116
|
|
16000 100 2.0655671 2.0655671 1.187038 0.032395513
|
|
16100 100 2.1199141 2.1199141 1.2102937 0.028830059
|
|
16200 100 2.1819656 2.1819656 1.245147 0.029493813
|
|
16300 100 2.2451204 2.2451204 1.2726968 0.029915554
|
|
16400 100 2.1697892 2.1697892 1.2342734 0.027495983
|
|
16500 100 2.2689358 2.2689358 1.2710223 0.029516621
|
|
16600 100 2.3901976 2.3901976 1.3328992 0.030049751
|
|
16700 100 2.4731258 2.4731258 1.3763126 0.032663365
|
|
16800 100 2.5708338 2.5708338 1.4255635 0.032731991
|
|
16900 100 2.7232422 2.7232422 1.5006931 0.036649645
|
|
17000 100 2.901986 2.901986 1.5886643 0.037333791
|
|
17100 100 2.8787369 2.8787369 1.5752504 0.03582313
|
|
17200 100 3.1137189 3.1137189 1.6974538 0.041245422
|
|
17300 100 3.1805823 3.1805823 1.7370013 0.040766564
|
|
17400 100 3.3215703 3.3215703 1.8109954 0.044269306
|
|
17500 100 3.3767256 3.3767256 1.813696 0.048012575
|
|
17600 100 3.3618731 3.3618731 1.8004834 0.06103562
|
|
17700 100 3.2288285 3.2288285 1.7447885 0.042875761
|
|
17800 100 3.2545435 3.2545435 1.7617642 0.04661949
|
|
17900 100 3.1162969 3.1162969 1.6850561 0.040086156
|
|
18000 100 3.2053719 3.2053719 1.7132296 0.040657811
|
|
18100 100 3.2924625 3.2924625 1.7709303 0.048407939
|
|
18200 100 3.1682076 3.1682076 1.7136129 0.040996326
|
|
18300 100 3.2244534 3.2244534 1.7401102 0.043957312
|
|
18400 100 3.1470903 3.1470903 1.7171698 0.043123438
|
|
18500 100 3.2690021 3.2690021 1.7803818 0.042693323
|
|
18600 100 3.2566233 3.2566233 1.7670476 0.04776305
|
|
18700 100 3.384347 3.384347 1.8334885 0.04441225
|
|
18800 100 3.6479797 3.6479797 1.9565845 0.047454733
|
|
18900 100 3.6894531 3.6894531 1.9767079 0.053222159
|
|
19000 100 3.7867788 3.7867788 2.0265223 0.055923793
|
|
19100 100 3.9120999 3.9120999 2.0850815 0.053591707
|
|
19200 100 3.8255419 3.8255419 2.0517931 0.061034295
|
|
19300 100 3.764721 3.764721 2.0089969 0.068118255
|
|
19400 100 3.8604884 3.8604884 2.0640292 0.052825172
|
|
19500 100 3.7763823 3.7763823 2.0223758 0.054529616
|
|
19600 100 3.9158781 3.9158781 2.0873723 0.053130512
|
|
19700 100 3.6394071 3.6394071 1.9735106 0.047466529
|
|
19800 100 3.5409741 3.5409741 1.9335311 0.047317029
|
|
19900 100 3.5961407 3.5961407 1.954696 0.048093129
|
|
20000 100 3.4355899 3.4355899 1.8679902 0.0486077
|
|
Loop time of 0.107854 on 4 procs for 5000 steps with 100 atoms
|
|
|
|
Performance: 20026986.271 tau/day, 46358.765 timesteps/s, 4.636 Matom-step/s
|
|
98.9% CPU use with 4 MPI tasks x 1 OpenMP threads
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 0.0025992 | 0.0042158 | 0.0061269 | 1.9 | 3.91
|
|
Neigh | 0.0089595 | 0.011254 | 0.012853 | 1.3 | 10.43
|
|
Comm | 0.020408 | 0.022579 | 0.024669 | 1.4 | 20.94
|
|
Output | 0.0010271 | 0.0011457 | 0.0012268 | 0.2 | 1.06
|
|
Modify | 0.019454 | 0.032696 | 0.040003 | 4.4 | 30.31
|
|
Other | | 0.03596 | | | 33.34
|
|
|
|
Nlocal: 25 ave 36 max 16 min
|
|
Histogram: 1 0 1 0 0 0 1 0 0 1
|
|
Nghost: 5.5 ave 8 max 2 min
|
|
Histogram: 1 0 0 0 0 1 0 0 1 1
|
|
Neighs: 34.25 ave 48 max 19 min
|
|
Histogram: 1 1 0 0 0 0 0 0 0 2
|
|
|
|
Total # of neighbors = 137
|
|
Ave neighs/atom = 1.37
|
|
Neighbor list builds = 908
|
|
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) = 5.734 | 5.735 | 5.735 Mbytes
|
|
Step Atoms Temp c_1 c_2 Press
|
|
20000 100 3.4355899 3.4355899 1.8679902 0.047866781
|
|
20100 100 1.1677914 1.1677914 0.70763342 0.015645481
|
|
20200 100 0.99137326 0.99137326 0.61064707 0.012080974
|
|
20300 100 0.84603548 0.84603548 0.52093267 0.012501649
|
|
20400 100 0.82813609 0.82813609 0.50585936 0.010248184
|
|
20500 100 0.86524293 0.86524293 0.5210492 0.011145216
|
|
20600 100 0.92229302 0.92229302 0.54567614 0.012838894
|
|
20700 100 0.93499886 0.93499886 0.55161401 0.011618713
|
|
20800 100 0.95831407 0.95831407 0.56173113 0.014502297
|
|
20900 100 0.88486451 0.88486451 0.51926962 0.013847246
|
|
21000 100 0.66876325 0.66876325 0.39313901 0.010224296
|
|
21100 100 0.46578708 0.46578708 0.28086455 0.0089121873
|
|
21200 100 0.21445902 0.21445902 0.14749113 0.0033665892
|
|
21300 100 0.12935011 0.12935011 0.09319765 0.002811107
|
|
21400 100 0.10572326 0.10572326 0.075154962 0.0034728629
|
|
21500 100 0.10952604 0.10952604 0.073864376 0.0017411404
|
|
21600 100 0.074321422 0.074321422 0.051368858 0.0037915268
|
|
21700 100 0.043324694 0.043324694 0.032954769 0.00092476658
|
|
21800 100 0.034911155 0.034911155 0.026843877 0.00061350592
|
|
21900 100 0.02261818 0.02261818 0.018357224 0.00049800957
|
|
22000 100 0.015096211 0.015096211 0.01390442 0.00059260194
|
|
22100 100 0.016119209 0.016119209 0.013990821 0.00038431756
|
|
22200 100 0.012184692 0.012184692 0.011062653 0.00030466184
|
|
22300 100 0.0090526001 0.0090526001 0.0080893293 0.00082507232
|
|
22400 100 0.007155528 0.007155528 0.0067365227 0.00094740021
|
|
22500 100 0.0057433117 0.0057433117 0.0057438575 0.00016706605
|
|
22600 100 0.0053029734 0.0053029734 0.0050429137 0.00018457156
|
|
22700 100 0.0041888319 0.0041888319 0.0039979907 0.00029467329
|
|
22800 100 0.0046486843 0.0046486843 0.0042259456 0.00019395675
|
|
22900 100 0.0046414295 0.0046414295 0.0040659744 0.00016025205
|
|
23000 100 0.0033983576 0.0033983576 0.0033431909 0.00039998961
|
|
23100 100 0.0031212625 0.0031212625 0.0031113361 0.00024783655
|
|
23200 100 0.0026724347 0.0026724347 0.0026905233 0.00026001445
|
|
23300 100 0.0029222876 0.0029222876 0.002946198 0.00012385327
|
|
23400 100 0.0023944825 0.0023944825 0.0021829995 0.00016185776
|
|
23500 100 0.0020384082 0.0020384082 0.0019106613 9.2139544e-05
|
|
23600 100 0.0019773679 0.0019773679 0.0018577006 8.9169073e-05
|
|
23700 100 0.0018850072 0.0018850072 0.0017715658 9.1301463e-05
|
|
23800 100 0.0020857322 0.0020857322 0.001864009 7.4633597e-05
|
|
23900 100 0.0017616498 0.0017616498 0.001680563 4.8547939e-05
|
|
24000 100 0.0017183254 0.0017183254 0.0016568629 6.56741e-05
|
|
24100 100 0.0014311732 0.0014311732 0.0013829993 6.0743962e-05
|
|
24200 100 0.0013434756 0.0013434756 0.001315682 0.00025727478
|
|
24300 100 0.0012855885 0.0012855885 0.0012558467 9.0130585e-05
|
|
24400 100 0.0012731213 0.0012731213 0.0012408428 8.2008231e-05
|
|
24500 100 0.0011333063 0.0011333063 0.001045815 8.8391061e-05
|
|
24600 100 0.0010560932 0.0010560932 0.00098304208 5.6725938e-05
|
|
24700 100 0.00097698038 0.00097698038 0.00092381967 7.1771848e-05
|
|
24800 100 0.00094316799 0.00094316799 0.00089343119 5.5558578e-05
|
|
24900 100 0.00082812377 0.00082812377 0.00076615512 5.8668812e-05
|
|
25000 100 0.00076097781 0.00076097781 0.00069462801 6.5742694e-05
|
|
Loop time of 0.0523621 on 4 procs for 5000 steps with 100 atoms
|
|
|
|
Performance: 41251226.669 tau/day, 95488.951 timesteps/s, 9.549 Matom-step/s
|
|
98.6% CPU use with 4 MPI tasks x 1 OpenMP threads
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 0.0011166 | 0.0029573 | 0.0049613 | 3.3 | 5.65
|
|
Neigh | 0.0026276 | 0.0033989 | 0.0041666 | 1.1 | 6.49
|
|
Comm | 0.0054479 | 0.0084136 | 0.01182 | 2.9 | 16.07
|
|
Output | 0.00070658 | 0.00092447 | 0.0010421 | 0.0 | 1.77
|
|
Modify | 0.0015069 | 0.012796 | 0.025273 | 9.9 | 24.44
|
|
Other | | 0.02387 | | | 45.59
|
|
|
|
Nlocal: 25 ave 55 max 0 min
|
|
Histogram: 2 0 0 0 0 0 0 0 1 1
|
|
Nghost: 6 ave 14 max 0 min
|
|
Histogram: 2 0 0 0 0 0 0 1 0 1
|
|
Neighs: 39.25 ave 88 max 0 min
|
|
Histogram: 2 0 0 0 0 0 0 1 0 1
|
|
|
|
Total # of neighbors = 157
|
|
Ave neighs/atom = 1.57
|
|
Neighbor list builds = 280
|
|
Dangerous builds = 0
|
|
Total wall time: 0:00:00
|