forked from lijiext/lammps
476 lines
26 KiB
Groff
476 lines
26 KiB
Groff
LAMMPS (27 Nov 2018)
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OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87)
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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 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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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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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/newton
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bin: standard
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Per MPI rank memory allocation (min/avg/max) = 0.5855 | 0.5855 | 0.5855 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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100 21 0.54270729 0.54270729 0.26473526 0.0013567682
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200 21 0.87606961 0.87606961 0.42735103 0.002190174
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300 21 1.1428374 1.1428374 0.55748167 0.0028570936
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400 21 1.3543103 1.3543103 0.66829516 0.0033857758
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500 21 1.0677786 1.0677786 0.53582407 0.0045048164
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600 56 0.6744286 0.6744286 0.3502938 0.0047464584
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700 56 0.75569283 0.75569283 0.39779462 0.0051953882
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800 56 0.61597505 0.61597505 0.32943642 0.0086022783
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900 56 0.65260802 0.65260802 0.34474044 0.0059298996
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1000 56 0.51624952 0.51624952 0.28326898 0.0067827337
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1100 56 0.46050076 0.46050076 0.25656319 0.0061891094
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1200 81 0.39112346 0.39112346 0.21690172 0.0086559316
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1300 81 0.33302617 0.33302617 0.19109398 0.0033381104
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1400 81 0.3933533 0.3933533 0.21221692 0.004135078
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1500 81 0.35495297 0.35495297 0.19925984 0.0037374946
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1600 81 0.34150606 0.34150606 0.19025811 0.0053492835
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1700 100 0.2561647 0.2561647 0.14186278 0.0090767057
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1800 100 0.21124278 0.21124278 0.12154878 0.0028545759
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1900 100 0.21793955 0.21793955 0.12173867 0.0029049155
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2000 100 0.25530858 0.25530858 0.13892272 0.0035528009
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2100 100 0.24671808 0.24671808 0.13687783 0.0076812435
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2200 100 0.22465216 0.22465216 0.12513603 0.0042528715
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2300 100 0.19362854 0.19362854 0.10914305 0.0061173739
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2400 100 0.061627608 0.061627608 0.045907717 0.0010422721
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2500 100 0.052700901 0.052700901 0.038883014 0.0019341647
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2600 100 0.037332018 0.037332018 0.028357146 0.0028364476
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2700 100 0.033526602 0.033526602 0.024609055 0.00044524562
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2800 100 0.0194148 0.0194148 0.014491377 0.00056526591
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2900 100 0.012346108 0.012346108 0.009857017 0.00081855699
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3000 100 0.0107344 0.0107344 0.008669364 0.00040371396
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3100 100 0.0092678291 0.0092678291 0.0073003108 0.00033287397
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3200 100 0.0085847001 0.0085847001 0.0064045591 0.00023253547
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3300 100 0.0049475182 0.0049475182 0.0041173627 0.00019876269
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3400 100 0.0030471097 0.0030471097 0.0026940466 0.00013462604
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3500 100 0.0031188371 0.0031188371 0.002612223 0.00026148578
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3600 100 0.0017616584 0.0017616584 0.0017464137 0.00019049724
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3700 100 0.0015475923 0.0015475923 0.0015560356 0.00025062814
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3800 100 0.0012547887 0.0012547887 0.0012622678 0.00014132236
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3900 100 0.0010047282 0.0010047282 0.0010379262 9.7665594e-05
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4000 100 0.00080895307 0.00080895307 0.00088263027 8.1278842e-05
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4100 100 0.00079078739 0.00079078739 0.00085810727 8.1271694e-05
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4200 100 0.00075192318 0.00075192318 0.00083085046 8.9352453e-05
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4300 100 0.00063546457 0.00063546457 0.00073222177 8.9264255e-05
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4400 100 0.00062398391 0.00062398391 0.00071312118 8.4200615e-05
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4500 100 0.00056464934 0.00056464934 0.00066087801 9.2097641e-05
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4600 100 0.00066951894 0.00066951894 0.00071633313 8.2457941e-05
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4700 100 0.001128837 0.001128837 0.00095293877 0.00011716361
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4800 100 0.00049580391 0.00049580391 0.00056710488 0.00010718794
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4900 100 0.00054374371 0.00054374371 0.00058671699 5.6580257e-05
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5000 100 0.00043016232 0.00043016232 0.00050264172 2.8640786e-05
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Loop time of 0.0807264 on 1 procs for 5000 steps with 100 atoms
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Performance: 26757050.955 tau/day, 61937.618 timesteps/s
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97.4% 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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Pair | 0.0089066 | 0.0089066 | 0.0089066 | 0.0 | 11.03
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Neigh | 0.017107 | 0.017107 | 0.017107 | 0.0 | 21.19
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Comm | 0.00091505 | 0.00091505 | 0.00091505 | 0.0 | 1.13
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Output | 0.00051451 | 0.00051451 | 0.00051451 | 0.0 | 0.64
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Modify | 0.047671 | 0.047671 | 0.047671 | 0.0 | 59.05
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Other | | 0.005612 | | | 6.95
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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: 158 ave 158 max 158 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 158
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Ave neighs/atom = 1.58
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Neighbor list builds = 310
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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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Per MPI rank memory allocation (min/avg/max) = 5.836 | 5.836 | 5.836 Mbytes
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Step Atoms Temp c_1 c_2 Press
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5000 100 0.00043016232 0.00043016232 0.00050264172 2.8677624e-05
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5100 100 0.56489668 0.56489668 0.31137762 0.011848041
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5200 100 0.66068288 0.66068288 0.35915482 0.010199755
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5300 100 0.74068022 0.74068022 0.39643217 0.010806409
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5400 100 0.80913562 0.80913562 0.42748505 0.01190892
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5500 100 0.89409135 0.89409135 0.46135116 0.013093474
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5600 100 0.97585093 0.97585093 0.50021126 0.013588886
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5700 100 1.0151954 1.0151954 0.5174624 0.01601347
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5800 100 1.0452728 1.0452728 0.53122496 0.01879329
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5900 100 1.0881689 1.0881689 0.55152229 0.017120714
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6000 100 1.1133186 1.1133186 0.5638022 0.017284617
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6100 100 1.1532099 1.1532099 0.58310076 0.017031384
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6200 100 1.1798849 1.1798849 0.5959516 0.017971323
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6300 100 1.19387 1.19387 0.60173877 0.020140984
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6400 100 1.2126705 1.2126705 0.61086899 0.018426638
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6500 100 1.2137646 1.2137646 0.61284198 0.019127381
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6600 100 1.2339012 1.2339012 0.62199324 0.019378799
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6700 100 1.2439326 1.2439326 0.62488425 0.021049447
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6800 100 1.2489549 1.2489549 0.6278167 0.019552409
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6900 100 1.2733303 1.2733303 0.63898149 0.020237284
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7000 100 1.2835029 1.2835029 0.6440245 0.020798586
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7100 100 1.2866111 1.2866111 0.64522896 0.020355019
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7200 100 1.2886381 1.2886381 0.6467497 0.02062322
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7300 100 1.2885085 1.2885085 0.64617988 0.020350755
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7400 100 1.2912349 1.2912349 0.64691898 0.020197503
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7500 100 1.2963062 1.2963062 0.64926335 0.020349791
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7600 100 1.3016488 1.3016488 0.65150178 0.021001457
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7700 100 1.3009311 1.3009311 0.65106234 0.021546471
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7800 100 1.3016987 1.3016987 0.65143099 0.020994967
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7900 100 1.3028811 1.3028811 0.65164558 0.022200425
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8000 100 1.3087855 1.3087855 0.65439023 0.021310808
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8100 100 1.3102001 1.3102001 0.65514941 0.021177764
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8200 100 1.3133931 1.3133931 0.65681861 0.021591267
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8300 100 1.3148898 1.3148898 0.65775353 0.021335384
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8400 100 1.3160355 1.3160355 0.65845913 0.021238095
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8500 100 1.3171797 1.3171797 0.65934185 0.021172983
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8600 100 1.3176785 1.3176785 0.65964311 0.020747457
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8700 100 1.3180425 1.3180425 0.66019624 0.021275913
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8800 100 1.3287501 1.3287501 0.66444242 0.021832635
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8900 100 1.3249847 1.3249847 0.6625848 0.021337451
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9000 100 1.326216 1.326216 0.66297827 0.021470663
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9100 100 1.3261662 1.3261662 0.66303852 0.021423573
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9200 100 1.3312132 1.3312132 0.6653609 0.021385943
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9300 100 1.3300976 1.3300976 0.66504574 0.021489888
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9400 100 1.3377335 1.3377335 0.66820989 0.021565001
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9500 100 1.3421956 1.3421956 0.67027168 0.022402346
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9600 100 1.3464217 1.3464217 0.67228206 0.021991922
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9700 100 1.3470623 1.3470623 0.67258349 0.022035729
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9800 100 1.3446725 1.3446725 0.67135725 0.022295251
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9900 100 1.343146 1.343146 0.67066672 0.022049041
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10000 100 1.3435397 1.3435397 0.67093067 0.022451365
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Loop time of 0.247549 on 1 procs for 5000 steps with 100 atoms
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Performance: 8725560.044 tau/day, 20198.056 timesteps/s
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99.4% 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 | 0.031783 | 0.031783 | 0.031783 | 0.0 | 12.84
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Neigh | 0.038383 | 0.038383 | 0.038383 | 0.0 | 15.51
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Comm | 0.0012343 | 0.0012343 | 0.0012343 | 0.0 | 0.50
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Output | 0.00056028 | 0.00056028 | 0.00056028 | 0.0 | 0.23
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Modify | 0.1687 | 0.1687 | 0.1687 | 0.0 | 68.15
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Other | | 0.00689 | | | 2.78
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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: 199 ave 199 max 199 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 199
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Ave neighs/atom = 1.99
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Neighbor list builds = 621
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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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Per MPI rank memory allocation (min/avg/max) = 5.836 | 5.836 | 5.836 Mbytes
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Step Atoms Temp c_1 c_2 Press
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10000 100 1.3435397 1.3435397 0.67093067 0.022411116
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10100 100 0.31352763 0.31352763 0.18877908 0.01321582
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10200 100 0.13367611 0.13367611 0.090010637 0.0074171016
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10300 100 0.068195658 0.068195658 0.052632714 0.0019696287
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10400 100 0.053814936 0.053814936 0.043037586 0.0017121584
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10500 100 0.04032072 0.04032072 0.032944572 0.0011809154
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10600 100 0.029178161 0.029178161 0.023951873 0.0007804529
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10700 100 0.025978206 0.025978206 0.021045025 0.00099531465
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10800 100 0.023205036 0.023205036 0.01898502 0.00040036401
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10900 100 0.019994638 0.019994638 0.016451227 0.00027385559
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11000 100 0.017838131 0.017838131 0.014730762 0.00040399762
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11100 100 0.014863196 0.014863196 0.012314308 0.00019097464
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11200 100 0.012131256 0.012131256 0.010102122 0.00018514926
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11300 100 0.010881385 0.010881385 0.0090013541 0.00016579157
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11400 100 0.0076519814 0.0076519814 0.0064604568 0.00035399997
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11500 100 0.0067507315 0.0067507315 0.0057378868 0.00049116726
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11600 100 0.0053146649 0.0053146649 0.0047005938 0.00019625233
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11700 100 0.0044162463 0.0044162463 0.0039534657 0.00012548039
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11800 100 0.0037025387 0.0037025387 0.0033604103 6.2969827e-05
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11900 100 0.0032632211 0.0032632211 0.0030406641 8.1600622e-05
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12000 100 0.0028944057 0.0028944057 0.0026875858 6.6435833e-05
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12100 100 0.0027644728 0.0027644728 0.0025859762 5.5899271e-05
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12200 100 0.002480367 0.002480367 0.0023685117 6.0201418e-05
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12300 100 0.0024136475 0.0024136475 0.0023107986 4.4386874e-05
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12400 100 0.0021911567 0.0021911567 0.0021413262 5.0213175e-05
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12500 100 0.0019775905 0.0019775905 0.0019927698 0.00035250097
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12600 100 0.0017410363 0.0017410363 0.001830428 5.7885177e-05
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12700 100 0.0015749276 0.0015749276 0.0016816771 4.5530192e-05
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12800 100 0.0015187705 0.0015187705 0.0016218625 4.0589413e-05
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12900 100 0.0014778376 0.0014778376 0.001580232 4.0085455e-05
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13000 100 0.0014693491 0.0014693491 0.0015681809 4.0407656e-05
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13100 100 0.0014434495 0.0014434495 0.0015356278 5.7849212e-05
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13200 100 0.0014121959 0.0014121959 0.0015058758 3.2720737e-05
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13300 100 0.0012876041 0.0012876041 0.0013838998 3.7725702e-05
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13400 100 0.0012304951 0.0012304951 0.0013373457 3.6784546e-05
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13500 100 0.0011954303 0.0011954303 0.0012877627 3.6584963e-05
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13600 100 0.0011028947 0.0011028947 0.0011955404 2.3767582e-05
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13700 100 0.0010611762 0.0010611762 0.0011504675 3.485879e-05
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13800 100 0.0010080835 0.0010080835 0.0010997919 3.7905404e-05
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13900 100 0.00096495712 0.00096495712 0.0010530767 3.5273885e-05
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14000 100 0.00094945029 0.00094945029 0.0010409175 3.3718395e-05
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14100 100 0.00092386757 0.00092386757 0.0010217415 3.3313256e-05
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14200 100 0.00088928389 0.00088928389 0.000983023 3.290941e-05
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14300 100 0.00082696485 0.00082696485 0.00092690771 3.1651431e-05
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14400 100 0.00081086188 0.00081086188 0.00091681096 3.1845632e-05
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14500 100 0.00077732305 0.00077732305 0.00087592983 4.8087361e-05
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14600 100 0.00073386005 0.00073386005 0.00082546873 3.0892065e-05
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14700 100 0.00068701098 0.00068701098 0.00075953521 0.00010208859
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14800 100 0.00065860451 0.00065860451 0.00073738846 2.9272912e-05
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14900 100 0.00064706564 0.00064706564 0.00072748391 2.9817955e-05
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15000 100 0.00064227996 0.00064227996 0.00070964586 3.2547768e-05
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Loop time of 0.0840213 on 1 procs for 5000 steps with 100 atoms
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Performance: 25707757.817 tau/day, 59508.699 timesteps/s
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98.2% 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 | 0.01004 | 0.01004 | 0.01004 | 0.0 | 11.95
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Neigh | 0.0057366 | 0.0057366 | 0.0057366 | 0.0 | 6.83
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Comm | 0.00086808 | 0.00086808 | 0.00086808 | 0.0 | 1.03
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Output | 0.00049472 | 0.00049472 | 0.00049472 | 0.0 | 0.59
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Modify | 0.060893 | 0.060893 | 0.060893 | 0.0 | 72.47
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Other | | 0.005989 | | | 7.13
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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: 151 ave 151 max 151 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 151
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Ave neighs/atom = 1.51
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Neighbor list builds = 92
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Dangerous builds = 0
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region container delete
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variable theta equal (step-15000)*(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 1 1 1
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run 5000
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Per MPI rank memory allocation (min/avg/max) = 5.836 | 5.836 | 5.836 Mbytes
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Step Atoms Temp c_1 c_2 Press
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15000 100 0.00064227996 0.00064227996 0.00070964586 3.2291286e-05
|
|
15100 100 0.81230775 0.81230775 0.53266834 0.010948517
|
|
15200 100 0.87957637 0.87957637 0.57559572 0.012401402
|
|
15300 100 1.0262431 1.0262431 0.66535656 0.015239294
|
|
15400 100 1.2863564 1.2863564 0.82026439 0.020115365
|
|
15500 100 1.4721549 1.4721549 0.92138954 0.022400442
|
|
15600 100 1.7140429 1.7140429 1.0103822 0.02558084
|
|
15700 100 1.8963287 1.8963287 1.0916756 0.032032318
|
|
15800 100 2.0741177 2.0741177 1.1706233 0.034251942
|
|
15900 100 2.1434733 2.1434733 1.2054242 0.030132271
|
|
16000 100 2.1409892 2.1409892 1.2019761 0.030914205
|
|
16100 100 2.2496058 2.2496058 1.2476438 0.030939743
|
|
16200 100 2.233356 2.233356 1.2499888 0.030097445
|
|
16300 100 2.2673491 2.2673491 1.272321 0.030968524
|
|
16400 100 2.3735648 2.3735648 1.3126117 0.034532377
|
|
16500 100 2.4510087 2.4510087 1.3588349 0.036685351
|
|
16600 100 2.497406 2.497406 1.3811443 0.032019982
|
|
16700 100 2.6800518 2.6800518 1.4661941 0.037455527
|
|
16800 100 2.8673997 2.8673997 1.5558303 0.03606532
|
|
16900 100 3.1229488 3.1229488 1.6918439 0.039753213
|
|
17000 100 3.117815 3.117815 1.6996841 0.046210837
|
|
17100 100 3.3336225 3.3336225 1.7834517 0.047865361
|
|
17200 100 3.1773164 3.1773164 1.7113961 0.047778334
|
|
17300 100 3.4336759 3.4336759 1.8343073 0.049673718
|
|
17400 100 3.3142326 3.3142326 1.7796613 0.055329946
|
|
17500 100 3.3205493 3.3205493 1.7853946 0.043558145
|
|
17600 100 3.2764553 3.2764553 1.7640702 0.051463316
|
|
17700 100 3.1909643 3.1909643 1.7407995 0.043248948
|
|
17800 100 3.1958324 3.1958324 1.735056 0.050123145
|
|
17900 100 3.2431806 3.2431806 1.7380638 0.050838878
|
|
18000 100 3.2967417 3.2967417 1.7705821 0.042176084
|
|
18100 100 3.4270672 3.4270672 1.8459819 0.043589925
|
|
18200 100 3.3638494 3.3638494 1.8159436 0.048949648
|
|
18300 100 3.3192279 3.3192279 1.8122198 0.043629595
|
|
18400 100 3.2627211 3.2627211 1.796316 0.045504529
|
|
18500 100 3.5669172 3.5669172 1.9257062 0.048460393
|
|
18600 100 3.5546411 3.5546411 1.9154318 0.046890968
|
|
18700 100 3.7288485 3.7288485 2.011106 0.046906531
|
|
18800 100 3.6800347 3.6800347 1.9936406 0.049985172
|
|
18900 100 3.7151898 3.7151898 2.007659 0.050394561
|
|
19000 100 3.9693368 3.9693368 2.1311549 0.053710204
|
|
19100 100 3.6907732 3.6907732 1.9939387 0.05480136
|
|
19200 100 3.8808777 3.8808777 2.0790125 0.055093552
|
|
19300 100 3.8422142 3.8422142 2.0756951 0.058090774
|
|
19400 100 3.7836875 3.7836875 2.0399805 0.06965907
|
|
19500 100 4.0480195 4.0480195 2.169214 0.053420651
|
|
19600 100 3.965917 3.965917 2.1245227 0.059077084
|
|
19700 100 3.8980869 3.8980869 2.0956306 0.050857062
|
|
19800 100 4.008079 4.008079 2.1501421 0.054938689
|
|
19900 100 3.7244506 3.7244506 2.0080877 0.055481507
|
|
20000 100 3.8146094 3.8146094 2.0541416 0.053187111
|
|
Loop time of 0.210396 on 1 procs for 5000 steps with 100 atoms
|
|
|
|
Performance: 10266363.999 tau/day, 23764.731 timesteps/s
|
|
98.3% CPU use with 1 MPI tasks x 1 OpenMP threads
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 0.013991 | 0.013991 | 0.013991 | 0.0 | 6.65
|
|
Neigh | 0.056947 | 0.056947 | 0.056947 | 0.0 | 27.07
|
|
Comm | 0.0013928 | 0.0013928 | 0.0013928 | 0.0 | 0.66
|
|
Output | 0.00054646 | 0.00054646 | 0.00054646 | 0.0 | 0.26
|
|
Modify | 0.13027 | 0.13027 | 0.13027 | 0.0 | 61.92
|
|
Other | | 0.007249 | | | 3.45
|
|
|
|
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 = 910
|
|
Dangerous builds = 0
|
|
|
|
region container delete
|
|
region container block -6 6 -6 6 -6 6 units box
|
|
run 5000
|
|
Per MPI rank memory allocation (min/avg/max) = 5.836 | 5.836 | 5.836 Mbytes
|
|
Step Atoms Temp c_1 c_2 Press
|
|
20000 100 3.8146094 3.8146094 2.0541416 0.052956687
|
|
20100 100 1.3848453 1.3848453 0.82244153 0.017544632
|
|
20200 100 0.89469578 0.89469578 0.55929611 0.0111604
|
|
20300 100 0.83962013 0.83962013 0.52665461 0.010396174
|
|
20400 100 0.77264252 0.77264252 0.48961142 0.0095493901
|
|
20500 100 0.78613208 0.78613208 0.48683715 0.012166835
|
|
20600 100 0.88411633 0.88411633 0.52854942 0.011725323
|
|
20700 100 0.89833225 0.89833225 0.52549693 0.012193413
|
|
20800 100 0.90216089 0.90216089 0.51167019 0.014289685
|
|
20900 100 0.98665057 0.98665057 0.5468893 0.013794318
|
|
21000 100 0.7576342 0.7576342 0.42758791 0.011720156
|
|
21100 100 0.3821563 0.3821563 0.23426423 0.005324458
|
|
21200 100 0.17486973 0.17486973 0.12876582 0.0029726352
|
|
21300 100 0.17940562 0.17940562 0.12400155 0.0026179917
|
|
21400 100 0.15526876 0.15526876 0.10526802 0.002341177
|
|
21500 100 0.079493361 0.079493361 0.062289324 0.0017379534
|
|
21600 100 0.057299519 0.057299519 0.047939171 0.0020095941
|
|
21700 100 0.056900097 0.056900097 0.045799124 0.0017782068
|
|
21800 100 0.039847861 0.039847861 0.035138066 0.0018265057
|
|
21900 100 0.03919167 0.03919167 0.031815619 0.0012160098
|
|
22000 100 0.025499317 0.025499317 0.022126202 0.0010056809
|
|
22100 100 0.018956113 0.018956113 0.017843095 0.0016109368
|
|
22200 100 0.017337018 0.017337018 0.016063068 0.00042537508
|
|
22300 100 0.014785686 0.014785686 0.013007571 0.00049466367
|
|
22400 100 0.011754087 0.011754087 0.010399793 0.00042349151
|
|
22500 100 0.010362474 0.010362474 0.009077435 0.00025198478
|
|
22600 100 0.0089484896 0.0089484896 0.0079474121 0.00035239475
|
|
22700 100 0.0089936432 0.0089936432 0.0077908763 0.00018548371
|
|
22800 100 0.0068663718 0.0068663718 0.0064061667 0.00025641972
|
|
22900 100 0.0050272392 0.0050272392 0.0046676214 0.00040466013
|
|
23000 100 0.0049250142 0.0049250142 0.0044849467 0.00035704909
|
|
23100 100 0.0050508148 0.0050508148 0.0043117775 0.00030051828
|
|
23200 100 0.0037293467 0.0037293467 0.0033592517 0.00038108923
|
|
23300 100 0.0032823722 0.0032823722 0.0030511575 0.00040421775
|
|
23400 100 0.0026913866 0.0026913866 0.0025493429 9.2813733e-05
|
|
23500 100 0.0025590632 0.0025590632 0.0024466447 8.4695125e-05
|
|
23600 100 0.0025270441 0.0025270441 0.0024236554 8.4237376e-05
|
|
23700 100 0.0026406527 0.0026406527 0.0024501963 0.00015009901
|
|
23800 100 0.0024633391 0.0024633391 0.0023470594 3.8990761e-05
|
|
23900 100 0.0029505606 0.0029505606 0.0025122613 4.9810757e-05
|
|
24000 100 0.0019535519 0.0019535519 0.0019112421 3.5804751e-05
|
|
24100 100 0.0017505151 0.0017505151 0.001726233 2.380737e-05
|
|
24200 100 0.0015864857 0.0015864857 0.0015479949 1.963276e-05
|
|
24300 100 0.0014535898 0.0014535898 0.0014221262 3.6607862e-05
|
|
24400 100 0.0013744934 0.0013744934 0.0013523293 1.4522467e-05
|
|
24500 100 0.0013286378 0.0013286378 0.0013097089 3.2389792e-05
|
|
24600 100 0.0012093624 0.0012093624 0.0011617482 4.848694e-05
|
|
24700 100 0.0011817062 0.0011817062 0.0011409092 3.8898899e-05
|
|
24800 100 0.0011142524 0.0011142524 0.0010877723 1.4560662e-05
|
|
24900 100 0.0010941199 0.0010941199 0.0010614415 7.0209336e-05
|
|
25000 100 0.0010773559 0.0010773559 0.0010389783 1.3332279e-05
|
|
Loop time of 0.0912137 on 1 procs for 5000 steps with 100 atoms
|
|
|
|
Performance: 23680652.416 tau/day, 54816.325 timesteps/s
|
|
99.3% CPU use with 1 MPI tasks x 1 OpenMP threads
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 0.010053 | 0.010053 | 0.010053 | 0.0 | 11.02
|
|
Neigh | 0.017597 | 0.017597 | 0.017597 | 0.0 | 19.29
|
|
Comm | 0.00092912 | 0.00092912 | 0.00092912 | 0.0 | 1.02
|
|
Output | 0.00049806 | 0.00049806 | 0.00049806 | 0.0 | 0.55
|
|
Modify | 0.056085 | 0.056085 | 0.056085 | 0.0 | 61.49
|
|
Other | | 0.006052 | | | 6.63
|
|
|
|
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: 143 ave 143 max 143 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 143
|
|
Ave neighs/atom = 1.43
|
|
Neighbor list builds = 289
|
|
Dangerous builds = 0
|
|
Total wall time: 0:00:00
|