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 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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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) = 0.4843 | 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 (../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 0.0046170774
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1500 99 0.31486691 0.31486691 0.17429054 0.0064903404
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1600 99 0.26369 0.26369 0.15095263 0.0045226821
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1700 100 0.19259352 0.19259352 0.11308184 0.0073603886
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1800 100 0.1372448 0.1372448 0.083273652 0.0058163062
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1900 100 0.077253038 0.077253038 0.053166156 0.0017440856
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2000 100 0.065472093 0.065472093 0.04375349 0.0018416047
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2100 100 0.057213469 0.057213469 0.037773954 0.001226231
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2200 100 0.058857437 0.058857437 0.0372655 0.00090812381
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2300 100 0.035066108 0.035066108 0.025934054 0.00072114554
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2400 100 0.021272125 0.021272125 0.016635107 0.0018506654
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2500 100 0.015530432 0.015530432 0.012533546 0.0013883971
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2600 100 0.012603946 0.012603946 0.0096981459 0.00038648118
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2700 100 0.0097347475 0.0097347475 0.0076016624 0.00057313888
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2800 100 0.0067081771 0.0067081771 0.0056944431 0.00085080075
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2900 100 0.0089177981 0.0089177981 0.0065036822 0.00028986539
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3000 100 0.0057840287 0.0057840287 0.0044989265 0.00016111737
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3100 100 0.0038909621 0.0038909621 0.0031511938 0.0001708892
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3200 100 0.0029043214 0.0029043214 0.0025807767 9.2473673e-05
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3300 100 0.0022769336 0.0022769336 0.0021487157 0.00022312666
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3400 100 0.0015571397 0.0015571397 0.0016669068 0.0003381372
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3500 100 0.0015978184 0.0015978184 0.001707772 4.9930818e-05
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3600 100 0.0023358916 0.0023358916 0.0020709426 9.7687609e-05
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3700 100 0.0011186736 0.0011186736 0.0012146914 9.3338234e-05
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3800 100 0.0011657036 0.0011657036 0.0012313764 3.1931251e-05
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3900 100 0.0014998387 0.0014998387 0.0014015491 2.4226798e-05
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4000 100 0.0010858335 0.0010858335 0.0010623286 1.6359241e-05
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4100 100 0.0010464314 0.0010464314 0.0010123557 1.2949588e-05
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4200 100 0.0010022428 0.0010022428 0.00097338971 1.2402332e-05
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4300 100 0.00080622372 0.00080622372 0.00084329652 0.00033857037
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4400 100 0.00073613921 0.00073613921 0.00078373608 1.0103949e-05
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4500 100 0.00071402196 0.00071402196 0.00076658004 8.8360218e-06
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4600 100 0.00064851765 0.00064851765 0.00071533461 1.0736438e-05
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4700 100 0.00061146699 0.00061146699 0.00068274687 4.1341755e-06
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4800 100 0.00059511472 0.00059511472 0.0006625527 7.3645447e-06
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4900 100 0.00057700347 0.00057700347 0.0006468562 1.5411897e-05
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5000 100 0.00056205001 0.00056205001 0.00063592505 7.8813845e-06
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Loop time of 0.0666388 on 4 procs for 5000 steps with 100 atoms
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Performance: 32413524.665 tau/day, 75031.307 timesteps/s, 7.503 Matom-step/s
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98.7% CPU use with 4 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 | 0.001133 | 0.0024206 | 0.0039594 | 2.6 | 3.63
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Neigh | 0.0040192 | 0.0046633 | 0.0052296 | 0.8 | 7.00
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Comm | 0.015155 | 0.021785 | 0.029291 | 4.1 | 32.69
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Output | 0.0012323 | 0.0014638 | 0.0016021 | 0.4 | 2.20
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Modify | 0.0026785 | 0.011483 | 0.021199 | 8.2 | 17.23
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Other | | 0.02482 | | | 37.25
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Nlocal: 25 ave 53 max 0 min
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Histogram: 2 0 0 0 0 0 0 0 1 1
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Nghost: 4 ave 8 max 0 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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Neighs: 40.5 ave 92 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 = 288
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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) = 5.609 | 5.672 | 5.735 Mbytes
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Step Atoms Temp c_1 c_2 Press
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5000 100 0.00056205001 0.00056205001 0.00063592505 7.871665e-06
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5100 100 0.59585977 0.59585977 0.32464933 0.0141718
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5200 100 0.67306764 0.67306764 0.35872096 0.013373672
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5300 100 0.76065187 0.76065187 0.39925025 0.011460301
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5400 100 0.87984446 0.87984446 0.45261417 0.013937042
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5500 100 0.95548319 0.95548319 0.48706892 0.013601658
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5600 100 0.9993278 0.9993278 0.50830306 0.015663766
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5700 100 1.0449415 1.0449415 0.52967249 0.016797841
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5800 100 1.0767598 1.0767598 0.54508699 0.016128855
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5900 100 1.118688 1.118688 0.56530849 0.016830117
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6000 100 1.1535698 1.1535698 0.58290663 0.01715335
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6100 100 1.1753828 1.1753828 0.59419088 0.019273207
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6200 100 1.1994171 1.1994171 0.60433264 0.018391566
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6300 100 1.2244707 1.2244707 0.61626199 0.018842556
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6400 100 1.2507994 1.2507994 0.62829386 0.019538413
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6500 100 1.2684644 1.2684644 0.63747702 0.020794729
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6600 100 1.2704726 1.2704726 0.63929889 0.020253985
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6700 100 1.2737302 1.2737302 0.63970688 0.020858602
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6800 100 1.287922 1.287922 0.64460894 0.021589773
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6900 100 1.3028782 1.3028782 0.65197802 0.02135295
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7000 100 1.306633 1.306633 0.65371741 0.021291182
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7100 100 1.3161393 1.3161393 0.65785404 0.022554896
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7200 100 1.3228158 1.3228158 0.6609031 0.021811977
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7300 100 1.3245632 1.3245632 0.66161966 0.02206776
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7400 100 1.3266822 1.3266822 0.662738 0.022070761
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7500 100 1.3265138 1.3265138 0.6624472 0.021944768
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7600 100 1.3286802 1.3286802 0.66338775 0.0219393
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7700 100 1.332829 1.332829 0.66547051 0.022142398
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7800 100 1.3323535 1.3323535 0.66534513 0.022787777
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7900 100 1.3372424 1.3372424 0.66777556 0.02192759
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8000 100 1.3396201 1.3396201 0.66910123 0.022439596
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8100 100 1.3422271 1.3422271 0.67060566 0.023784952
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8200 100 1.3468062 1.3468062 0.6728991 0.02243345
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8300 100 1.3439408 1.3439408 0.6717529 0.022312339
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8400 100 1.3484134 1.3484134 0.67346027 0.022770922
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8500 100 1.3490032 1.3490032 0.67378177 0.022427863
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8600 100 1.349789 1.349789 0.67398897 0.022494049
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8700 100 1.3513512 1.3513512 0.67475613 0.022413559
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8800 100 1.3535168 1.3535168 0.67589784 0.022356566
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8900 100 1.3505765 1.3505765 0.67442168 0.022240615
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9000 100 1.3499918 1.3499918 0.67419831 0.02226049
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9100 100 1.3518103 1.3518103 0.67489482 0.022399038
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9200 100 1.3526275 1.3526275 0.67529852 0.022395079
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9300 100 1.353741 1.353741 0.67585205 0.022471008
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9400 100 1.3538758 1.3538758 0.67589523 0.022461734
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9500 100 1.3537199 1.3537199 0.67586527 0.022370169
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9600 100 1.3539788 1.3539788 0.67602899 0.022400771
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9700 100 1.3544874 1.3544874 0.67619552 0.022648464
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9800 100 1.3555422 1.3555422 0.67666186 0.022367319
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9900 100 1.3560106 1.3560106 0.6768751 0.02236585
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10000 100 1.3563578 1.3563578 0.6770434 0.022359307
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Loop time of 0.117825 on 4 procs for 5000 steps with 100 atoms
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Performance: 18332213.198 tau/day, 42435.679 timesteps/s, 4.244 Matom-step/s
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99.6% CPU use with 4 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 | 0.00088578 | 0.0090104 | 0.017735 | 8.5 | 7.65
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Neigh | 0.0078603 | 0.0087927 | 0.0097327 | 1.0 | 7.46
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Comm | 0.006411 | 0.013582 | 0.022547 | 6.1 | 11.53
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Output | 0.0011273 | 0.0015902 | 0.0019777 | 1.0 | 1.35
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Modify | 0.0095221 | 0.034125 | 0.058989 | 13.2 | 28.96
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Other | | 0.05073 | | | 43.05
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Nlocal: 25 ave 52 max 0 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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Nghost: 3 ave 6 max 0 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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Neighs: 48.25 ave 109 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 = 193
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Ave neighs/atom = 1.93
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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) = 5.609 | 5.672 | 5.735 Mbytes
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Step Atoms Temp c_1 c_2 Press
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10000 100 1.3563578 1.3563578 0.6770434 0.022433108
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10100 100 0.32881547 0.32881547 0.18968913 0.0063460187
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10200 100 0.19880113 0.19880113 0.12812646 0.0074601538
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10300 100 0.12614062 0.12614062 0.090121373 0.0028337336
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10400 100 0.088358363 0.088358363 0.067236815 0.0020269846
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10500 100 0.071199344 0.071199344 0.055567135 0.0016191769
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10600 100 0.053909616 0.053909616 0.042301996 0.00098643468
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10700 100 0.039560745 0.039560745 0.032482256 0.00089240864
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10800 100 0.032130432 0.032130432 0.02705329 0.00058669881
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10900 100 0.02462494 0.02462494 0.021121496 0.0017376127
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11000 100 0.020941068 0.020941068 0.017866781 0.00031112553
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11100 100 0.016775675 0.016775675 0.014620214 0.00026856842
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11200 100 0.015005732 0.015005732 0.012803923 0.00067036626
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11300 100 0.012099209 0.012099209 0.010308221 0.00032666902
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11400 100 0.010559421 0.010559421 0.0090243729 0.00013645685
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11500 100 0.0093738615 0.0093738615 0.0080176514 0.00098541099
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11600 100 0.0081900702 0.0081900702 0.0070256953 0.00025935992
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11700 100 0.0068100165 0.0068100165 0.0058703223 0.00014866816
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11800 100 0.0060475708 0.0060475708 0.0052518105 0.00017895168
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11900 100 0.0055607485 0.0055607485 0.0047184164 0.00011358846
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12000 100 0.0053149064 0.0053149064 0.0045168418 0.00015222428
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12100 100 0.0050909525 0.0050909525 0.0043196952 6.3000537e-05
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12200 100 0.0041810842 0.0041810842 0.0036835522 4.6423956e-05
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12300 100 0.0034305227 0.0034305227 0.0031222649 0.00020251115
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12400 100 0.0031763077 0.0031763077 0.0028956456 0.00030307787
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12500 100 0.0027440829 0.0027440829 0.0025087304 0.00010418607
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12600 100 0.0024581964 0.0024581964 0.0022200229 3.042018e-05
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12700 100 0.002259527 0.002259527 0.0020708869 4.192368e-05
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12800 100 0.0019143448 0.0019143448 0.0018088032 4.6200439e-05
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12900 100 0.0017935964 0.0017935964 0.0017028317 2.2195756e-05
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13000 100 0.0017286429 0.0017286429 0.0016396753 2.3108871e-05
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13100 100 0.0017055291 0.0017055291 0.0016122058 2.2444611e-05
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13200 100 0.0016539275 0.0016539275 0.0015570166 2.0467353e-05
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13300 100 0.0015777788 0.0015777788 0.0014852505 1.9525012e-05
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13400 100 0.0015372199 0.0015372199 0.0014497102 2.3203566e-05
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13500 100 0.0015066638 0.0015066638 0.0014097203 1.8644964e-05
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13600 100 0.0012290618 0.0012290618 0.0012056216 1.3235643e-05
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13700 100 0.0011781948 0.0011781948 0.0011685226 3.4312262e-05
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13800 100 0.0011530136 0.0011530136 0.0011433171 2.8832126e-05
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13900 100 0.0011085224 0.0011085224 0.0011052764 1.444139e-05
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14000 100 0.0010656788 0.0010656788 0.0010702461 1.3187775e-05
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14100 100 0.001029277 0.001029277 0.0010469537 1.2837267e-05
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14200 100 0.0009750904 0.0009750904 0.0009915384 1.209089e-05
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14300 100 0.00094893337 0.00094893337 0.00096909301 1.1743051e-05
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14400 100 0.00087708427 0.00087708427 0.00087575318 1.9027338e-05
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14500 100 0.00086229913 0.00086229913 0.0008643568 1.0670952e-05
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14600 100 0.00084206808 0.00084206808 0.0008268172 3.2391722e-05
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14700 100 0.00077682873 0.00077682873 0.00077186085 9.6132555e-06
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14800 100 0.00074736908 0.00074736908 0.00074958372 9.2486924e-06
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14900 100 0.00074456847 0.00074456847 0.00074779946 9.2140349e-06
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15000 100 0.00073830282 0.00073830282 0.0007426924 9.1364974e-06
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Loop time of 0.0608167 on 4 procs for 5000 steps with 100 atoms
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Performance: 35516589.034 tau/day, 82214.326 timesteps/s, 8.221 Matom-step/s
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99.7% CPU use with 4 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 | 0.00059197 | 0.0022122 | 0.0043047 | 3.5 | 3.64
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Neigh | 0.00087477 | 0.0012077 | 0.001588 | 1.0 | 1.99
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Comm | 0.0017826 | 0.010005 | 0.018966 | 8.1 | 16.45
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Output | 0.0010587 | 0.0013365 | 0.0015183 | 0.5 | 2.20
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Modify | 0.00046958 | 0.012924 | 0.027298 | 11.0 | 21.25
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Other | | 0.03313 | | | 54.48
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Nlocal: 25 ave 53 max 0 min
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Histogram: 2 0 0 0 0 0 0 0 1 1
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Nghost: 3.75 ave 8 max 0 min
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Histogram: 2 0 0 0 0 0 0 0 1 1
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Neighs: 39.25 ave 82 max 0 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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Total # of neighbors = 157
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Ave neighs/atom = 1.57
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Neighbor list builds = 100
|
|
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 0.00073830282 0.00073830282 0.0007426924 9.1364974e-06
|
|
15100 100 1.1048281 1.1048281 0.7023727 0.018379275
|
|
15200 100 1.2022249 1.2022249 0.77748962 0.015662439
|
|
15300 100 1.2561351 1.2561351 0.82563065 0.01835048
|
|
15400 100 1.4372446 1.4372446 0.92907923 0.02087065
|
|
15500 100 1.6414713 1.6414713 1.0284489 0.025654324
|
|
15600 100 1.7844655 1.7844655 1.0861866 0.025170346
|
|
15700 100 2.034248 2.034248 1.2017171 0.040341642
|
|
15800 100 2.1253699 2.1253699 1.2228657 0.029297194
|
|
15900 100 2.1940232 2.1940232 1.2470589 0.033866758
|
|
16000 100 2.2624419 2.2624419 1.2828225 0.030063645
|
|
16100 100 2.3208536 2.3208536 1.3118956 0.0323489
|
|
16200 100 2.3564971 2.3564971 1.3261173 0.032882494
|
|
16300 100 2.3956066 2.3956066 1.3260307 0.03292972
|
|
16400 100 2.5025831 2.5025831 1.3817693 0.031132988
|
|
16500 100 2.5947914 2.5947914 1.4152657 0.036126782
|
|
16600 100 2.7688769 2.7688769 1.4975686 0.037497127
|
|
16700 100 2.812503 2.812503 1.5216659 0.039316167
|
|
16800 100 2.8977424 2.8977424 1.5599254 0.039996029
|
|
16900 100 3.045802 3.045802 1.6332888 0.041406156
|
|
17000 100 3.2195366 3.2195366 1.7247171 0.040023634
|
|
17100 100 3.2597294 3.2597294 1.7527958 0.04828292
|
|
17200 100 3.293587 3.293587 1.7693254 0.044001441
|
|
17300 100 3.1861836 3.1861836 1.7142076 0.049158822
|
|
17400 100 3.4593561 3.4593561 1.8426619 0.053469673
|
|
17500 100 3.3813767 3.3813767 1.8079958 0.058776299
|
|
17600 100 3.5834203 3.5834203 1.9094759 0.053256842
|
|
17700 100 3.2243306 3.2243306 1.7425111 0.064354789
|
|
17800 100 3.358228 3.358228 1.8202932 0.046798524
|
|
17900 100 3.2257908 3.2257908 1.7678964 0.043655204
|
|
18000 100 3.237732 3.237732 1.7598181 0.050850672
|
|
18100 100 3.2042441 3.2042441 1.751979 0.045582006
|
|
18200 100 3.1562775 3.1562775 1.7336068 0.042210739
|
|
18300 100 3.2630507 3.2630507 1.7925333 0.046412778
|
|
18400 100 3.4150588 3.4150588 1.8668408 0.044386435
|
|
18500 100 3.4913198 3.4913198 1.9125495 0.043329829
|
|
18600 100 3.5290036 3.5290036 1.9184098 0.048302721
|
|
18700 100 3.4852698 3.4852698 1.8865833 0.059566124
|
|
18800 100 3.7157551 3.7157551 2.0082235 0.051356305
|
|
18900 100 3.9504619 3.9504619 2.1377018 0.051553987
|
|
19000 100 3.9711274 3.9711274 2.1549121 0.051555312
|
|
19100 100 3.90954 3.90954 2.1135174 0.0548311
|
|
19200 100 4.0672819 4.0672819 2.1837089 0.064431553
|
|
19300 100 3.998355 3.998355 2.1572884 0.056830399
|
|
19400 100 3.9172127 3.9172127 2.1130164 0.051264041
|
|
19500 100 3.9120291 3.9120291 2.1088399 0.052545115
|
|
19600 100 3.8613614 3.8613614 2.0752883 0.055466569
|
|
19700 100 3.8428824 3.8428824 2.0787804 0.05129261
|
|
19800 100 3.5686751 3.5686751 1.9356553 0.059177256
|
|
19900 100 3.5573788 3.5573788 1.9430183 0.054618794
|
|
20000 100 3.5453022 3.5453022 1.9413343 0.047640543
|
|
Loop time of 0.120564 on 4 procs for 5000 steps with 100 atoms
|
|
|
|
Performance: 17915781.606 tau/day, 41471.717 timesteps/s, 4.147 Matom-step/s
|
|
99.7% CPU use with 4 MPI tasks x no OpenMP threads
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 0.0022864 | 0.0035398 | 0.0056964 | 2.2 | 2.94
|
|
Neigh | 0.0095136 | 0.011233 | 0.012853 | 1.1 | 9.32
|
|
Comm | 0.043338 | 0.044586 | 0.046388 | 0.6 | 36.98
|
|
Output | 0.0011632 | 0.0012814 | 0.0013677 | 0.2 | 1.06
|
|
Modify | 0.01756 | 0.026391 | 0.03297 | 3.5 | 21.89
|
|
Other | | 0.03353 | | | 27.81
|
|
|
|
Nlocal: 25 ave 36 max 13 min
|
|
Histogram: 1 0 0 0 1 0 1 0 0 1
|
|
Nghost: 5 ave 9 max 2 min
|
|
Histogram: 1 0 1 0 1 0 0 0 0 1
|
|
Neighs: 37.5 ave 53 max 15 min
|
|
Histogram: 1 0 0 0 0 1 0 1 0 1
|
|
|
|
Total # of neighbors = 150
|
|
Ave neighs/atom = 1.5
|
|
Neighbor list builds = 913
|
|
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 3.5453022 3.5453022 1.9413343 0.047178052
|
|
20100 100 1.0878587 1.0878587 0.68666704 0.016139979
|
|
20200 100 1.0230655 1.0230655 0.63593494 0.014642345
|
|
20300 100 0.94958824 0.94958824 0.59306601 0.011745659
|
|
20400 100 0.93038108 0.93038108 0.57232527 0.01154829
|
|
20500 100 0.92183816 0.92183816 0.55466942 0.01212559
|
|
20600 100 1.0175846 1.0175846 0.59940035 0.013815361
|
|
20700 100 1.0564615 1.0564615 0.60726745 0.013073711
|
|
20800 100 0.99967869 0.99967869 0.57665019 0.012450813
|
|
20900 100 0.97051084 0.97051084 0.5574217 0.015686955
|
|
21000 100 0.639185 0.639185 0.37441942 0.017594616
|
|
21100 100 0.24979014 0.24979014 0.17121567 0.0084027295
|
|
21200 100 0.15147941 0.15147941 0.11124349 0.0030435746
|
|
21300 100 0.13117502 0.13117502 0.091432638 0.0029110318
|
|
21400 100 0.11158272 0.11158272 0.076264692 0.0021951204
|
|
21500 100 0.056660993 0.056660993 0.043503807 0.0010993096
|
|
21600 100 0.028640836 0.028640836 0.026000267 0.0010440792
|
|
21700 100 0.025816483 0.025816483 0.021922896 0.00081674646
|
|
21800 100 0.023929555 0.023929555 0.019936972 0.0010383614
|
|
21900 100 0.022271339 0.022271339 0.017947505 0.0014630387
|
|
22000 100 0.019277834 0.019277834 0.015483116 0.00058751407
|
|
22100 100 0.019997809 0.019997809 0.015919504 0.00064176101
|
|
22200 100 0.015870543 0.015870543 0.01244838 0.0004205505
|
|
22300 100 0.011797587 0.011797587 0.0096491363 0.00034907063
|
|
22400 100 0.010745212 0.010745212 0.008874218 0.00035427537
|
|
22500 100 0.0082372399 0.0082372399 0.0071217811 0.00028179943
|
|
22600 100 0.007942576 0.007942576 0.0067248822 0.001507115
|
|
22700 100 0.0061733667 0.0061733667 0.0053092324 0.00056018554
|
|
22800 100 0.0058287651 0.0058287651 0.004972189 0.00023807695
|
|
22900 100 0.0051352339 0.0051352339 0.004324157 0.00020849263
|
|
23000 100 0.0040107769 0.0040107769 0.0035769703 0.00022626101
|
|
23100 100 0.0040288854 0.0040288854 0.0034355474 0.00019107621
|
|
23200 100 0.003277858 0.003277858 0.0030013165 0.00016119888
|
|
23300 100 0.0033633749 0.0033633749 0.0030188927 0.00014459404
|
|
23400 100 0.003468042 0.003468042 0.0030079205 0.00013778427
|
|
23500 100 0.0027616702 0.0027616702 0.0024994596 0.00011834915
|
|
23600 100 0.0022531303 0.0022531303 0.0021182802 0.0002279623
|
|
23700 100 0.002067768 0.002067768 0.0019631752 0.00014341503
|
|
23800 100 0.0020069255 0.0020069255 0.0019209587 0.00010673435
|
|
23900 100 0.0019630617 0.0019630617 0.0018748221 0.00011856923
|
|
24000 100 0.0018800646 0.0018800646 0.0018190347 0.00010707562
|
|
24100 100 0.0018028137 0.0018028137 0.0017067233 0.00010884117
|
|
24200 100 0.0017278932 0.0017278932 0.0016251004 0.00013664683
|
|
24300 100 0.0016373288 0.0016373288 0.0015529481 0.00010025414
|
|
24400 100 0.0019876848 0.0019876848 0.0016912033 0.00011235942
|
|
24500 100 0.0013677345 0.0013677345 0.0012839488 7.8669645e-05
|
|
24600 100 0.0012852614 0.0012852614 0.0012065052 0.00010172361
|
|
24700 100 0.0011145002 0.0011145002 0.0010748344 7.5021689e-05
|
|
24800 100 0.0012860792 0.0012860792 0.0011429675 5.7939624e-05
|
|
24900 100 0.00097198499 0.00097198499 0.00096175911 5.443837e-05
|
|
25000 100 0.00096224466 0.00096224466 0.00095159089 5.4245409e-05
|
|
Loop time of 0.0658283 on 4 procs for 5000 steps with 100 atoms
|
|
|
|
Performance: 32812622.584 tau/day, 75955.145 timesteps/s, 7.596 Matom-step/s
|
|
99.7% CPU use with 4 MPI tasks x no OpenMP threads
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 0.00079402 | 0.002735 | 0.0055522 | 3.9 | 4.15
|
|
Neigh | 0.0027088 | 0.003273 | 0.0038077 | 0.9 | 4.97
|
|
Comm | 0.010018 | 0.017119 | 0.024875 | 4.8 | 26.01
|
|
Output | 0.0010937 | 0.0013253 | 0.0015108 | 0.5 | 2.01
|
|
Modify | 0.0012967 | 0.011558 | 0.023237 | 9.5 | 17.56
|
|
Other | | 0.02982 | | | 45.30
|
|
|
|
Nlocal: 25 ave 56 max 0 min
|
|
Histogram: 2 0 0 0 0 0 0 1 0 1
|
|
Nghost: 5.5 ave 12 max 0 min
|
|
Histogram: 2 0 0 0 0 0 0 0 1 1
|
|
Neighs: 40 ave 101 max 0 min
|
|
Histogram: 2 0 0 0 0 1 0 0 0 1
|
|
|
|
Total # of neighbors = 160
|
|
Ave neighs/atom = 1.6
|
|
Neighbor list builds = 275
|
|
Dangerous builds = 0
|
|
Total wall time: 0:00:00
|