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update log files for granregion hugoniostat and indent examples

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This commit is contained in:
Axel Kohlmeyer
2018-11-28 21:21:54 -05:00
parent 48a408bb19
commit c763916f9e
19 changed files with 4394 additions and 3584 deletions
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examples/granregion/log.27Nov18.granregion.box.g++.1 Normal file
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LAMMPS (27 Nov 2018)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87)
using 1 OpenMP thread(s) per MPI task
# pouring spheres into container box
units lj
atom_style sphere
boundary f f f
dimension 3
comm_modify vel yes
region box block -10 10 -10 10 -10 10 units box
create_box 2 box
Created orthogonal box = (-10 -10 -10) to (10 10 10)
1 by 1 by 1 MPI processor grid
pair_style hybrid gran/hooke 4000.0 NULL 100.0 NULL 0.5 1
pair_coeff * * gran/hooke
region container block -6 6 -6 6 -6 6 units box
fix container all wall/gran/region hooke/history 4000.0 NULL 100.0 NULL 0.5 1 region container
neighbor 0.3 bin
neigh_modify delay 0 every 1 check yes
fix 2 all nve/sphere
fix 3 all gravity 1.0 vector 0 0 -1
region slab block -2 2 -2 2 -2 2 units box
fix ins all pour 100 2 4767548 vol 0.4 10 diam one 1.0 region slab ignore
Particle insertion: 48 every 566 steps, 100 by step 1133
timestep 0.005
compute 1 all temp
compute_modify 1 dynamic/dof yes
compute 2 all temp/sphere
compute_modify 2 dynamic/dof yes
thermo 100
thermo_style custom step atoms temp c_1 c_2 press
thermo_modify lost ignore
compute_modify thermo_temp dynamic/dof yes
#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
#dump_modify 2 pad 5
run 5000
Neighbor list info ...
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 1.3
ghost atom cutoff = 1.3
binsize = 0.65, bins = 31 31 31
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair gran/hooke, perpetual
attributes: half, newton on, size
pair build: half/size/bin/newton
stencil: half/bin/3d/newton
bin: standard
Per MPI rank memory allocation (min/avg/max) = 0.5855 | 0.5855 | 0.5855 Mbytes
Step Atoms Temp c_1 c_2 Press
0 0 0 0 0 0
100 21 0.54270729 0.54270729 0.26473526 0.0013567682
200 21 0.87606961 0.87606961 0.42735103 0.002190174
300 21 1.1428374 1.1428374 0.55748167 0.0028570936
400 21 1.3543103 1.3543103 0.66829516 0.0033857758
500 21 1.0677786 1.0677786 0.53582407 0.0045048164
600 56 0.6744286 0.6744286 0.3502938 0.0047464584
700 56 0.75569283 0.75569283 0.39779462 0.0051953882
800 56 0.61597505 0.61597505 0.32943642 0.0086022783
900 56 0.65260802 0.65260802 0.34474044 0.0059298996
1000 56 0.51624952 0.51624952 0.28326898 0.0067827337
1100 56 0.46050076 0.46050076 0.25656319 0.0061891094
1200 81 0.39112346 0.39112346 0.21690172 0.0086559316
1300 81 0.33302617 0.33302617 0.19109398 0.0033381104
1400 81 0.3933533 0.3933533 0.21221692 0.004135078
1500 81 0.35495297 0.35495297 0.19925984 0.0037374946
1600 81 0.34150606 0.34150606 0.19025811 0.0053492835
1700 100 0.2561647 0.2561647 0.14186278 0.0090767057
1800 100 0.21124278 0.21124278 0.12154878 0.0028545759
1900 100 0.21793955 0.21793955 0.12173867 0.0029049155
2000 100 0.25530858 0.25530858 0.13892272 0.0035528009
2100 100 0.24671808 0.24671808 0.13687783 0.0076812435
2200 100 0.22465216 0.22465216 0.12513603 0.0042528715
2300 100 0.19362854 0.19362854 0.10914305 0.0061173739
2400 100 0.061627608 0.061627608 0.045907717 0.0010422721
2500 100 0.052700901 0.052700901 0.038883014 0.0019341647
2600 100 0.037332018 0.037332018 0.028357146 0.0028364476
2700 100 0.033526602 0.033526602 0.024609055 0.00044524562
2800 100 0.0194148 0.0194148 0.014491377 0.00056526591
2900 100 0.012346108 0.012346108 0.009857017 0.00081855699
3000 100 0.0107344 0.0107344 0.008669364 0.00040371396
3100 100 0.0092678291 0.0092678291 0.0073003108 0.00033287397
3200 100 0.0085847001 0.0085847001 0.0064045591 0.00023253547
3300 100 0.0049475182 0.0049475182 0.0041173627 0.00019876269
3400 100 0.0030471097 0.0030471097 0.0026940466 0.00013462604
3500 100 0.0031188371 0.0031188371 0.002612223 0.00026148578
3600 100 0.0017616584 0.0017616584 0.0017464137 0.00019049724
3700 100 0.0015475923 0.0015475923 0.0015560356 0.00025062814
3800 100 0.0012547887 0.0012547887 0.0012622678 0.00014132236
3900 100 0.0010047282 0.0010047282 0.0010379262 9.7665594e-05
4000 100 0.00080895307 0.00080895307 0.00088263027 8.1278842e-05
4100 100 0.00079078739 0.00079078739 0.00085810727 8.1271694e-05
4200 100 0.00075192318 0.00075192318 0.00083085046 8.9352453e-05
4300 100 0.00063546457 0.00063546457 0.00073222177 8.9264255e-05
4400 100 0.00062398391 0.00062398391 0.00071312118 8.4200615e-05
4500 100 0.00056464934 0.00056464934 0.00066087801 9.2097641e-05
4600 100 0.00066951894 0.00066951894 0.00071633313 8.2457941e-05
4700 100 0.001128837 0.001128837 0.00095293877 0.00011716361
4800 100 0.00049580391 0.00049580391 0.00056710488 0.00010718794
4900 100 0.00054374371 0.00054374371 0.00058671699 5.6580257e-05
5000 100 0.00043016232 0.00043016232 0.00050264172 2.8640786e-05
Loop time of 0.0807264 on 1 procs for 5000 steps with 100 atoms
Performance: 26757050.955 tau/day, 61937.618 timesteps/s
97.4% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.0089066 | 0.0089066 | 0.0089066 | 0.0 | 11.03
Neigh | 0.017107 | 0.017107 | 0.017107 | 0.0 | 21.19
Comm | 0.00091505 | 0.00091505 | 0.00091505 | 0.0 | 1.13
Output | 0.00051451 | 0.00051451 | 0.00051451 | 0.0 | 0.64
Modify | 0.047671 | 0.047671 | 0.047671 | 0.0 | 59.05
Other | | 0.005612 | | | 6.95
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: 158 ave 158 max 158 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 158
Ave neighs/atom = 1.58
Neighbor list builds = 310
Dangerous builds = 0
region container delete
variable theta equal (step-5000)*(4.0*PI/5000)
region container block -6 6 -6 6 -6 6 units box rotate v_theta 0 0 0 0 0 1
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
5000 100 0.00043016232 0.00043016232 0.00050264172 2.8677624e-05
5100 100 0.56489668 0.56489668 0.31137762 0.011848041
5200 100 0.66068288 0.66068288 0.35915482 0.010199755
5300 100 0.74068022 0.74068022 0.39643217 0.010806409
5400 100 0.80913562 0.80913562 0.42748505 0.01190892
5500 100 0.89409135 0.89409135 0.46135116 0.013093474
5600 100 0.97585093 0.97585093 0.50021126 0.013588886
5700 100 1.0151954 1.0151954 0.5174624 0.01601347
5800 100 1.0452728 1.0452728 0.53122496 0.01879329
5900 100 1.0881689 1.0881689 0.55152229 0.017120714
6000 100 1.1133186 1.1133186 0.5638022 0.017284617
6100 100 1.1532099 1.1532099 0.58310076 0.017031384
6200 100 1.1798849 1.1798849 0.5959516 0.017971323
6300 100 1.19387 1.19387 0.60173877 0.020140984
6400 100 1.2126705 1.2126705 0.61086899 0.018426638
6500 100 1.2137646 1.2137646 0.61284198 0.019127381
6600 100 1.2339012 1.2339012 0.62199324 0.019378799
6700 100 1.2439326 1.2439326 0.62488425 0.021049447
6800 100 1.2489549 1.2489549 0.6278167 0.019552409
6900 100 1.2733303 1.2733303 0.63898149 0.020237284
7000 100 1.2835029 1.2835029 0.6440245 0.020798586
7100 100 1.2866111 1.2866111 0.64522896 0.020355019
7200 100 1.2886381 1.2886381 0.6467497 0.02062322
7300 100 1.2885085 1.2885085 0.64617988 0.020350755
7400 100 1.2912349 1.2912349 0.64691898 0.020197503
7500 100 1.2963062 1.2963062 0.64926335 0.020349791
7600 100 1.3016488 1.3016488 0.65150178 0.021001457
7700 100 1.3009311 1.3009311 0.65106234 0.021546471
7800 100 1.3016987 1.3016987 0.65143099 0.020994967
7900 100 1.3028811 1.3028811 0.65164558 0.022200425
8000 100 1.3087855 1.3087855 0.65439023 0.021310808
8100 100 1.3102001 1.3102001 0.65514941 0.021177764
8200 100 1.3133931 1.3133931 0.65681861 0.021591267
8300 100 1.3148898 1.3148898 0.65775353 0.021335384
8400 100 1.3160355 1.3160355 0.65845913 0.021238095
8500 100 1.3171797 1.3171797 0.65934185 0.021172983
8600 100 1.3176785 1.3176785 0.65964311 0.020747457
8700 100 1.3180425 1.3180425 0.66019624 0.021275913
8800 100 1.3287501 1.3287501 0.66444242 0.021832635
8900 100 1.3249847 1.3249847 0.6625848 0.021337451
9000 100 1.326216 1.326216 0.66297827 0.021470663
9100 100 1.3261662 1.3261662 0.66303852 0.021423573
9200 100 1.3312132 1.3312132 0.6653609 0.021385943
9300 100 1.3300976 1.3300976 0.66504574 0.021489888
9400 100 1.3377335 1.3377335 0.66820989 0.021565001
9500 100 1.3421956 1.3421956 0.67027168 0.022402346
9600 100 1.3464217 1.3464217 0.67228206 0.021991922
9700 100 1.3470623 1.3470623 0.67258349 0.022035729
9800 100 1.3446725 1.3446725 0.67135725 0.022295251
9900 100 1.343146 1.343146 0.67066672 0.022049041
10000 100 1.3435397 1.3435397 0.67093067 0.022451365
Loop time of 0.247549 on 1 procs for 5000 steps with 100 atoms
Performance: 8725560.044 tau/day, 20198.056 timesteps/s
99.4% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.031783 | 0.031783 | 0.031783 | 0.0 | 12.84
Neigh | 0.038383 | 0.038383 | 0.038383 | 0.0 | 15.51
Comm | 0.0012343 | 0.0012343 | 0.0012343 | 0.0 | 0.50
Output | 0.00056028 | 0.00056028 | 0.00056028 | 0.0 | 0.23
Modify | 0.1687 | 0.1687 | 0.1687 | 0.0 | 68.15
Other | | 0.00689 | | | 2.78
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: 199 ave 199 max 199 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 199
Ave neighs/atom = 1.99
Neighbor list builds = 621
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
10000 100 1.3435397 1.3435397 0.67093067 0.022411116
10100 100 0.31352763 0.31352763 0.18877908 0.01321582
10200 100 0.13367611 0.13367611 0.090010637 0.0074171016
10300 100 0.068195658 0.068195658 0.052632714 0.0019696287
10400 100 0.053814936 0.053814936 0.043037586 0.0017121584
10500 100 0.04032072 0.04032072 0.032944572 0.0011809154
10600 100 0.029178161 0.029178161 0.023951873 0.0007804529
10700 100 0.025978206 0.025978206 0.021045025 0.00099531465
10800 100 0.023205036 0.023205036 0.01898502 0.00040036401
10900 100 0.019994638 0.019994638 0.016451227 0.00027385559
11000 100 0.017838131 0.017838131 0.014730762 0.00040399762
11100 100 0.014863196 0.014863196 0.012314308 0.00019097464
11200 100 0.012131256 0.012131256 0.010102122 0.00018514926
11300 100 0.010881385 0.010881385 0.0090013541 0.00016579157
11400 100 0.0076519814 0.0076519814 0.0064604568 0.00035399997
11500 100 0.0067507315 0.0067507315 0.0057378868 0.00049116726
11600 100 0.0053146649 0.0053146649 0.0047005938 0.00019625233
11700 100 0.0044162463 0.0044162463 0.0039534657 0.00012548039
11800 100 0.0037025387 0.0037025387 0.0033604103 6.2969827e-05
11900 100 0.0032632211 0.0032632211 0.0030406641 8.1600622e-05
12000 100 0.0028944057 0.0028944057 0.0026875858 6.6435833e-05
12100 100 0.0027644728 0.0027644728 0.0025859762 5.5899271e-05
12200 100 0.002480367 0.002480367 0.0023685117 6.0201418e-05
12300 100 0.0024136475 0.0024136475 0.0023107986 4.4386874e-05
12400 100 0.0021911567 0.0021911567 0.0021413262 5.0213175e-05
12500 100 0.0019775905 0.0019775905 0.0019927698 0.00035250097
12600 100 0.0017410363 0.0017410363 0.001830428 5.7885177e-05
12700 100 0.0015749276 0.0015749276 0.0016816771 4.5530192e-05
12800 100 0.0015187705 0.0015187705 0.0016218625 4.0589413e-05
12900 100 0.0014778376 0.0014778376 0.001580232 4.0085455e-05
13000 100 0.0014693491 0.0014693491 0.0015681809 4.0407656e-05
13100 100 0.0014434495 0.0014434495 0.0015356278 5.7849212e-05
13200 100 0.0014121959 0.0014121959 0.0015058758 3.2720737e-05
13300 100 0.0012876041 0.0012876041 0.0013838998 3.7725702e-05
13400 100 0.0012304951 0.0012304951 0.0013373457 3.6784546e-05
13500 100 0.0011954303 0.0011954303 0.0012877627 3.6584963e-05
13600 100 0.0011028947 0.0011028947 0.0011955404 2.3767582e-05
13700 100 0.0010611762 0.0010611762 0.0011504675 3.485879e-05
13800 100 0.0010080835 0.0010080835 0.0010997919 3.7905404e-05
13900 100 0.00096495712 0.00096495712 0.0010530767 3.5273885e-05
14000 100 0.00094945029 0.00094945029 0.0010409175 3.3718395e-05
14100 100 0.00092386757 0.00092386757 0.0010217415 3.3313256e-05
14200 100 0.00088928389 0.00088928389 0.000983023 3.290941e-05
14300 100 0.00082696485 0.00082696485 0.00092690771 3.1651431e-05
14400 100 0.00081086188 0.00081086188 0.00091681096 3.1845632e-05
14500 100 0.00077732305 0.00077732305 0.00087592983 4.8087361e-05
14600 100 0.00073386005 0.00073386005 0.00082546873 3.0892065e-05
14700 100 0.00068701098 0.00068701098 0.00075953521 0.00010208859
14800 100 0.00065860451 0.00065860451 0.00073738846 2.9272912e-05
14900 100 0.00064706564 0.00064706564 0.00072748391 2.9817955e-05
15000 100 0.00064227996 0.00064227996 0.00070964586 3.2547768e-05
Loop time of 0.0840213 on 1 procs for 5000 steps with 100 atoms
Performance: 25707757.817 tau/day, 59508.699 timesteps/s
98.2% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.01004 | 0.01004 | 0.01004 | 0.0 | 11.95
Neigh | 0.0057366 | 0.0057366 | 0.0057366 | 0.0 | 6.83
Comm | 0.00086808 | 0.00086808 | 0.00086808 | 0.0 | 1.03
Output | 0.00049472 | 0.00049472 | 0.00049472 | 0.0 | 0.59
Modify | 0.060893 | 0.060893 | 0.060893 | 0.0 | 72.47
Other | | 0.005989 | | | 7.13
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: 151 ave 151 max 151 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 151
Ave neighs/atom = 1.51
Neighbor list builds = 92
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
Per MPI rank memory allocation (min/avg/max) = 5.836 | 5.836 | 5.836 Mbytes
Step Atoms Temp c_1 c_2 Press
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

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examples/granregion/log.27Nov18.granregion.box.g++.4 Normal file
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LAMMPS (27 Nov 2018)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87)
using 1 OpenMP thread(s) per MPI task
# pouring spheres into container box
units lj
atom_style sphere
boundary f f f
dimension 3
comm_modify vel yes
region box block -10 10 -10 10 -10 10 units box
create_box 2 box
Created orthogonal box = (-10 -10 -10) to (10 10 10)
1 by 2 by 2 MPI processor grid
pair_style hybrid gran/hooke 4000.0 NULL 100.0 NULL 0.5 1
pair_coeff * * gran/hooke
region container block -6 6 -6 6 -6 6 units box
fix container all wall/gran/region hooke/history 4000.0 NULL 100.0 NULL 0.5 1 region container
neighbor 0.3 bin
neigh_modify delay 0 every 1 check yes
fix 2 all nve/sphere
fix 3 all gravity 1.0 vector 0 0 -1
region slab block -2 2 -2 2 -2 2 units box
fix ins all pour 100 2 4767548 vol 0.4 10 diam one 1.0 region slab ignore
Particle insertion: 48 every 566 steps, 100 by step 1133
timestep 0.005
compute 1 all temp
compute_modify 1 dynamic/dof yes
compute 2 all temp/sphere
compute_modify 2 dynamic/dof yes
thermo 100
thermo_style custom step atoms temp c_1 c_2 press
thermo_modify lost ignore
compute_modify thermo_temp dynamic/dof yes
#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
#dump_modify 2 pad 5
run 5000
Neighbor list info ...
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 1.3
ghost atom cutoff = 1.3
binsize = 0.65, bins = 31 31 31
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair gran/hooke, perpetual
attributes: half, newton on, size
pair build: half/size/bin/newton
stencil: half/bin/3d/newton
bin: standard
Per MPI rank memory allocation (min/avg/max) = 0.4834 | 0.4834 | 0.4834 Mbytes
Step Atoms Temp c_1 c_2 Press
0 0 0 0 0 0
100 21 0.54270729 0.54270729 0.26473526 0.0013567682
200 21 0.87606961 0.87606961 0.42735103 0.002190174
300 21 1.1428374 1.1428374 0.55748167 0.0028570936
400 21 1.3543103 1.3543103 0.66829516 0.0033857758
500 21 1.0677786 1.0677786 0.53582407 0.0045048164
600 56 0.6744286 0.6744286 0.3502938 0.0047464584
700 56 0.75569283 0.75569283 0.39779462 0.0051953882
800 56 0.61597505 0.61597505 0.32943642 0.0086022783
900 56 0.65260802 0.65260802 0.34474044 0.0059298996
1000 56 0.51624952 0.51624952 0.28326898 0.0067827337
1100 56 0.46050076 0.46050076 0.25656319 0.0061891094
1200 81 0.39112346 0.39112346 0.21690172 0.0086559316
1300 81 0.33302617 0.33302617 0.19109398 0.0033381104
1400 81 0.3933533 0.3933533 0.21221692 0.004135078
1500 81 0.35495297 0.35495297 0.19925984 0.0037374946
1600 81 0.34150606 0.34150606 0.19025811 0.0053492835
1700 100 0.2561647 0.2561647 0.14186278 0.0090767057
1800 100 0.21124278 0.21124278 0.12154878 0.002854576
1900 100 0.21793955 0.21793955 0.12173867 0.0029049175
2000 100 0.25530858 0.25530858 0.13892272 0.0035528022
2100 100 0.24671805 0.24671805 0.13687782 0.0076812357
2200 100 0.22465212 0.22465212 0.12513612 0.0042526344
2300 100 0.19362805 0.19362805 0.10914275 0.0061175383
2400 100 0.061626039 0.061626039 0.045905953 0.0010393593
2500 100 0.052690575 0.052690575 0.038879745 0.0018543933
2600 100 0.037256691 0.037256691 0.02833916 0.0027683815
2700 100 0.033416362 0.033416362 0.024551243 0.00046725913
2800 100 0.019617758 0.019617758 0.014619416 0.00064550316
2900 100 0.012313874 0.012313874 0.0098188153 0.00033470181
3000 100 0.010948455 0.010948455 0.0087981878 0.00034401243
3100 100 0.009359431 0.009359431 0.0073642412 0.00045497356
3200 100 0.008129885 0.008129885 0.0061460516 0.00029944201
3300 100 0.0050682533 0.0050682533 0.0042692811 0.00026543293
3400 100 0.0031539312 0.0031539312 0.0027256511 0.00012475748
3500 100 0.0023621311 0.0023621311 0.0021691817 0.0001186392
3600 100 0.0018305354 0.0018305354 0.0018004128 0.00015926282
3700 100 0.0016522492 0.0016522492 0.0017231072 0.0002193159
3800 100 0.0011715102 0.0011715102 0.0012739973 0.0001747857
3900 100 0.0010607606 0.0010607606 0.0010974725 0.00012476088
4000 100 0.00087570802 0.00087570802 0.00095828935 6.5544103e-05
4100 100 0.00078598203 0.00078598203 0.00088068743 9.4560761e-05
4200 100 0.00088317454 0.00088317454 0.00092784605 8.1108122e-05
4300 100 0.0015013254 0.0015013254 0.0012069505 8.8289686e-05
4400 100 0.00070054041 0.00070054041 0.00079451193 5.195712e-05
4500 100 0.00096259073 0.00096259073 0.00091232511 3.4895669e-05
4600 100 0.00056641848 0.00056641848 0.00069083146 3.9657253e-05
4700 100 0.0005455099 0.0005455099 0.00064816699 2.8131762e-05
4800 100 0.00048254366 0.00048254366 0.00057192255 4.7914432e-05
4900 100 0.00037108125 0.00037108125 0.00048035333 6.4711817e-05
5000 100 0.00031290399 0.00031290399 0.00042398478 4.6025975e-05
Loop time of 0.075416 on 4 procs for 5000 steps with 100 atoms
Performance: 28641126.336 tau/day, 66298.904 timesteps/s
93.7% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.0022948 | 0.0041364 | 0.0061705 | 2.8 | 5.48
Neigh | 0.0043123 | 0.0057145 | 0.0070784 | 1.8 | 7.58
Comm | 0.014259 | 0.018658 | 0.024313 | 3.3 | 24.74
Output | 0.0011525 | 0.001404 | 0.0015383 | 0.4 | 1.86
Modify | 0.0030508 | 0.014543 | 0.026602 | 9.5 | 19.28
Other | | 0.03096 | | | 41.05
Nlocal: 25 ave 51 max 0 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Nghost: 5.5 ave 12 max 0 min
Histogram: 2 0 0 0 0 0 0 0 1 1
Neighs: 39.75 ave 84 max 0 min
Histogram: 2 0 0 0 0 0 0 0 1 1
Total # of neighbors = 159
Ave neighs/atom = 1.59
Neighbor list builds = 310
Dangerous builds = 0
region container delete
variable theta equal (step-5000)*(4.0*PI/5000)
region container block -6 6 -6 6 -6 6 units box rotate v_theta 0 0 0 0 0 1
run 5000
Per MPI rank memory allocation (min/avg/max) = 5.733 | 5.733 | 5.734 Mbytes
Step Atoms Temp c_1 c_2 Press
5000 100 0.00031290399 0.00031290399 0.00042398478 4.4282259e-05
5100 100 0.62661084 0.62661084 0.33840611 0.012020153
5200 100 0.67371678 0.67371678 0.36218522 0.0093514044
5300 100 0.75892331 0.75892331 0.4000747 0.010693252
5400 100 0.86207426 0.86207426 0.44630388 0.013540097
5500 100 0.96205334 0.96205334 0.49432848 0.017375079
5600 100 1.0261194 1.0261194 0.52203912 0.016045333
5700 100 1.0584366 1.0584366 0.53794336 0.018621676
5800 100 1.0881674 1.0881674 0.55300469 0.01930602
5900 100 1.1214233 1.1214233 0.56613492 0.021141141
6000 100 1.1666836 1.1666836 0.58759377 0.017655361
6100 100 1.1785775 1.1785775 0.59365148 0.01829443
6200 100 1.2092305 1.2092305 0.60798809 0.018752443
6300 100 1.2331787 1.2331787 0.62003386 0.020291021
6400 100 1.2561616 1.2561616 0.63143643 0.019899235
6500 100 1.284432 1.284432 0.6460504 0.02083284
6600 100 1.2678801 1.2678801 0.63882384 0.019456553
6700 100 1.2662641 1.2662641 0.63676836 0.020235578
6800 100 1.2785484 1.2785484 0.64129093 0.020335162
6900 100 1.2916608 1.2916608 0.64764298 0.020154225
7000 100 1.2907774 1.2907774 0.64724849 0.020550885
7100 100 1.3074473 1.3074473 0.65460147 0.020847362
7200 100 1.3124592 1.3124592 0.65641332 0.020897348
7300 100 1.3206191 1.3206191 0.66011491 0.021444077
7400 100 1.3273988 1.3273988 0.66350669 0.02129418
7500 100 1.3343911 1.3343911 0.66707269 0.021337376
7600 100 1.3368998 1.3368998 0.66869327 0.021415901
7700 100 1.330658 1.330658 0.66535295 0.021500761
7800 100 1.330801 1.330801 0.66555123 0.022806058
7900 100 1.3392828 1.3392828 0.66926796 0.02194009
8000 100 1.3432728 1.3432728 0.67142337 0.022393719
8100 100 1.3411612 1.3411612 0.66989302 0.022366895
8200 100 1.3427451 1.3427451 0.67054285 0.021966329
8300 100 1.3418147 1.3418147 0.67023132 0.022513459
8400 100 1.346493 1.346493 0.67247837 0.022705366
8500 100 1.3513958 1.3513958 0.6749092 0.022834077
8600 100 1.3520297 1.3520297 0.67506261 0.023227676
8700 100 1.3517157 1.3517157 0.67485073 0.023043414
8800 100 1.3530071 1.3530071 0.67547212 0.022933766
8900 100 1.3550454 1.3550454 0.67657277 0.022744182
9000 100 1.3554069 1.3554069 0.67673505 0.022802134
9100 100 1.3556675 1.3556675 0.67698335 0.022868449
9200 100 1.3534709 1.3534709 0.67600677 0.022537792
9300 100 1.3525103 1.3525103 0.67569499 0.022687849
9400 100 1.3612673 1.3612673 0.67967213 0.022703588
9500 100 1.3649439 1.3649439 0.68147385 0.023498539
9600 100 1.3629376 1.3629376 0.68063814 0.023515579
9700 100 1.3648924 1.3648924 0.68137104 0.023641856
9800 100 1.3662063 1.3662063 0.68196538 0.023576884
9900 100 1.3689695 1.3689695 0.68326751 0.023572622
10000 100 1.3701139 1.3701139 0.68383343 0.023720885
Loop time of 0.174251 on 4 procs for 5000 steps with 100 atoms
Performance: 12395939.906 tau/day, 28694.305 timesteps/s
96.5% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.0024631 | 0.010709 | 0.020461 | 8.0 | 6.15
Neigh | 0.0078361 | 0.012368 | 0.016955 | 4.0 | 7.10
Comm | 0.0059071 | 0.013641 | 0.023547 | 6.6 | 7.83
Output | 0.0011749 | 0.0021775 | 0.0030091 | 1.4 | 1.25
Modify | 0.015055 | 0.055709 | 0.097013 | 17.2 | 31.97
Other | | 0.07965 | | | 45.71
Nlocal: 25 ave 51 max 0 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Nghost: 4.5 ave 10 max 0 min
Histogram: 2 0 0 0 0 0 0 0 1 1
Neighs: 49.25 ave 101 max 0 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Total # of neighbors = 197
Ave neighs/atom = 1.97
Neighbor list builds = 627
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) = 5.733 | 5.733 | 5.734 Mbytes
Step Atoms Temp c_1 c_2 Press
10000 100 1.3701139 1.3701139 0.68383343 0.023895921
10100 100 0.25960098 0.25960098 0.15183967 0.0049554084
10200 100 0.15017576 0.15017576 0.10081112 0.0045433238
10300 100 0.10129671 0.10129671 0.078049099 0.0014012658
10400 100 0.06742425 0.06742425 0.055603816 0.0010184792
10500 100 0.053446366 0.053446366 0.045338293 0.00089291689
10600 100 0.041898231 0.041898231 0.036081995 0.00060703885
10700 100 0.03580041 0.03580041 0.031118724 0.00067731964
10800 100 0.030933755 0.030933755 0.026372348 0.00039362325
10900 100 0.027278004 0.027278004 0.022868898 0.0003680788
11000 100 0.021566952 0.021566952 0.017994879 0.0013056062
11100 100 0.019143625 0.019143625 0.015833865 0.00050998112
11200 100 0.015659868 0.015659868 0.013119379 0.00012755696
11300 100 0.013554605 0.013554605 0.01147808 0.00027393437
11400 100 0.01204033 0.01204033 0.010273026 0.00033430792
11500 100 0.010958991 0.010958991 0.0093924566 0.00049023273
11600 100 0.01012553 0.01012553 0.0084556996 0.00021457333
11700 100 0.0083584131 0.0083584131 0.0071118766 7.7149089e-05
11800 100 0.007044883 0.007044883 0.0058675523 0.00036165381
11900 100 0.0059875106 0.0059875106 0.0050610372 7.4095443e-05
12000 100 0.0045180275 0.0045180275 0.0039006565 0.00014607704
12100 100 0.0036631356 0.0036631356 0.0031154279 7.031064e-05
12200 100 0.0034443424 0.0034443424 0.0029190637 0.00020974475
12300 100 0.0030853504 0.0030853504 0.0026315266 3.4873541e-05
12400 100 0.0025451749 0.0025451749 0.0022290833 0.00041551536
12500 100 0.0021624857 0.0021624857 0.0019127734 2.6760761e-05
12600 100 0.0020637862 0.0020637862 0.0018186641 4.9446655e-05
12700 100 0.0019889538 0.0019889538 0.0017604689 3.326943e-05
12800 100 0.0018706349 0.0018706349 0.0016669237 2.3327318e-05
12900 100 0.0017472824 0.0017472824 0.001579469 8.816765e-05
13000 100 0.0016034824 0.0016034824 0.0014549852 3.5407524e-05
13100 100 0.00151798 0.00151798 0.0013826659 1.8754149e-05
13200 100 0.0013049781 0.0013049781 0.0012137907 0.00015263775
13300 100 0.0012270536 0.0012270536 0.0011590841 4.77636e-06
13400 100 0.0011395128 0.0011395128 0.0010860297 2.5606328e-05
13500 100 0.0010858414 0.0010858414 0.0010486713 5.8563931e-05
13600 100 0.0010474389 0.0010474389 0.001015904 1.4319658e-05
13700 100 0.00099241549 0.00099241549 0.00097825038 1.2281142e-05
13800 100 0.00084449252 0.00084449252 0.00084141963 1.0451215e-05
13900 100 0.00084004792 0.00084004792 0.00083755495 3.7174162e-05
14000 100 0.00082183505 0.00082183505 0.00082027058 1.0170209e-05
14100 100 0.00082377076 0.00082377076 0.00080489795 1.181976e-05
14200 100 0.00076903208 0.00076903208 0.00076216608 4.4590341e-05
14300 100 0.00075173269 0.00075173269 0.00074828209 2.2134371e-05
14400 100 0.00074379148 0.00074379148 0.00074072001 1.5746014e-05
14500 100 0.00072454029 0.00072454029 0.0007174429 8.9830398e-06
14600 100 0.00072372648 0.00072372648 0.00071678769 9.1111512e-06
14700 100 0.00071541587 0.00071541587 0.00070893868 7.8446375e-05
14800 100 0.0006820307 0.0006820307 0.00066675502 8.4401299e-06
14900 100 0.00067050627 0.00067050627 0.00065751846 0.0001228548
15000 100 0.00064977132 0.00064977132 0.00062305247 7.8887775e-06
Loop time of 0.0746691 on 4 procs for 5000 steps with 100 atoms
Performance: 28927619.905 tau/day, 66962.083 timesteps/s
96.6% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.0021737 | 0.0042608 | 0.0063519 | 3.2 | 5.71
Neigh | 0.0012126 | 0.0019009 | 0.0026193 | 1.6 | 2.55
Comm | 0.0023425 | 0.0092477 | 0.016876 | 7.2 | 12.38
Output | 0.0010619 | 0.0017995 | 0.0030522 | 1.8 | 2.41
Modify | 0.00097013 | 0.017151 | 0.03415 | 12.3 | 22.97
Other | | 0.04031 | | | 53.98
Nlocal: 25 ave 55 max 0 min
Histogram: 2 0 0 0 0 0 0 0 1 1
Nghost: 3.75 ave 9 max 0 min
Histogram: 2 0 0 0 0 0 1 0 0 1
Neighs: 42.5 ave 88 max 0 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Total # of neighbors = 170
Ave neighs/atom = 1.7
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
Per MPI rank memory allocation (min/avg/max) = 5.733 | 5.733 | 5.734 Mbytes
Step Atoms Temp c_1 c_2 Press
15000 100 0.00064977132 0.00064977132 0.00062305247 7.9405607e-06
15100 100 1.0123899 1.0123899 0.66185504 0.014587215
15200 100 1.0332828 1.0332828 0.67443308 0.014002815
15300 100 1.0804076 1.0804076 0.72450056 0.016985272
15400 100 1.2868163 1.2868163 0.8708132 0.022190597
15500 100 1.5180471 1.5180471 0.99613124 0.026761866
15600 100 1.5422016 1.5422016 1.0021746 0.024490139
15700 100 1.7142241 1.7142241 1.0611146 0.0301368
15800 100 1.8747057 1.8747057 1.1207858 0.027612699
15900 100 1.9294819 1.9294819 1.1289025 0.027270228
16000 100 1.953275 1.953275 1.1264475 0.031568811
16100 100 2.0434228 2.0434228 1.1665365 0.026358952
16200 100 2.2129393 2.2129393 1.2448327 0.029613382
16300 100 2.2558224 2.2558224 1.2373264 0.028306021
16400 100 2.367398 2.367398 1.293448 0.029659303
16500 100 2.4221549 2.4221549 1.3198966 0.032541712
16600 100 2.510283 2.510283 1.3618001 0.034740544
16700 100 2.6776293 2.6776293 1.4508262 0.034556341
16800 100 2.8095841 2.8095841 1.5190571 0.035183782
16900 100 2.8485646 2.8485646 1.5344387 0.037153336
17000 100 3.0298285 3.0298285 1.6321623 0.040745906
17100 100 3.0218054 3.0218054 1.6187189 0.042082135
17200 100 3.1981705 3.1981705 1.7090597 0.041770208
17300 100 3.3178559 3.3178559 1.7723201 0.044604756
17400 100 3.3940903 3.3940903 1.8229846 0.049231759
17500 100 3.3274817 3.3274817 1.7870996 0.051649102
17600 100 3.3204358 3.3204358 1.791527 0.043875639
17700 100 3.2185649 3.2185649 1.7480866 0.049941218
17800 100 3.2507826 3.2507826 1.7727758 0.048622479
17900 100 3.2432767 3.2432767 1.7796296 0.044343902
18000 100 3.0841272 3.0841272 1.6978832 0.045344433
18100 100 3.0953909 3.0953909 1.699898 0.040070963
18200 100 3.1405704 3.1405704 1.7316463 0.042528194
18300 100 3.1904871 3.1904871 1.7555188 0.041141165
18400 100 3.3256779 3.3256779 1.8243767 0.043908318
18500 100 3.5161823 3.5161823 1.9150861 0.045165166
18600 100 3.5668273 3.5668273 1.9217975 0.048127705
18700 100 3.6648305 3.6648305 1.9685241 0.051205352
18800 100 3.9000502 3.9000502 2.0886668 0.05262835
18900 100 4.0217758 4.0217758 2.1465498 0.054502839
19000 100 3.8431174 3.8431174 2.0581611 0.054852333
19100 100 4.1721454 4.1721454 2.2221193 0.053831555
19200 100 3.9061181 3.9061181 2.096323 0.058077678
19300 100 4.0191085 4.0191085 2.1408069 0.05475437
19400 100 3.8840871 3.8840871 2.0887677 0.061905092
19500 100 3.8388062 3.8388062 2.0567095 0.051076414
19600 100 3.6331742 3.6331742 1.9574769 0.04748008
19700 100 3.6996954 3.6996954 1.9887285 0.053305043
19800 100 3.8649872 3.8649872 2.0827424 0.060484008
19900 100 3.8305733 3.8305733 2.0700281 0.052926584
20000 100 3.7948463 3.7948463 2.0657301 0.048516953
Loop time of 0.156359 on 4 procs for 5000 steps with 100 atoms
Performance: 13814330.011 tau/day, 31977.616 timesteps/s
94.9% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.0040646 | 0.0058124 | 0.0074518 | 1.6 | 3.72
Neigh | 0.014813 | 0.018389 | 0.020829 | 1.6 | 11.76
Comm | 0.031892 | 0.034103 | 0.036658 | 1.0 | 21.81
Output | 0.0013497 | 0.0019822 | 0.003484 | 2.0 | 1.27
Modify | 0.031006 | 0.046878 | 0.056364 | 4.5 | 29.98
Other | | 0.0492 | | | 31.46
Nlocal: 25 ave 37 max 10 min
Histogram: 1 0 0 0 0 1 0 1 0 1
Nghost: 3.75 ave 6 max 2 min
Histogram: 1 0 1 0 0 1 0 0 0 1
Neighs: 36.25 ave 57 max 9 min
Histogram: 1 0 0 0 0 0 2 0 0 1
Total # of neighbors = 145
Ave neighs/atom = 1.45
Neighbor list builds = 921
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) = 5.733 | 5.734 | 5.734 Mbytes
Step Atoms Temp c_1 c_2 Press
20000 100 3.7948463 3.7948463 2.0657301 0.048381317
20100 100 1.1359931 1.1359931 0.70170151 0.015300556
20200 100 0.87354617 0.87354617 0.55969299 0.012181983
20300 100 0.84424484 0.84424484 0.52849351 0.017724782
20400 100 0.82422562 0.82422562 0.50175766 0.0098154181
20500 100 0.83731289 0.83731289 0.49814627 0.010465327
20600 100 0.93125924 0.93125924 0.53803834 0.011624902
20700 100 1.0810919 1.0810919 0.60974741 0.01425935
20800 100 1.0646343 1.0646343 0.60037545 0.013418132
20900 100 1.0608055 1.0608055 0.58353908 0.015119612
21000 100 0.68173094 0.68173094 0.3941588 0.0099947535
21100 100 0.35407592 0.35407592 0.21306735 0.0043859494
21200 100 0.19247432 0.19247432 0.12989264 0.0031808422
21300 100 0.13493768 0.13493768 0.093987634 0.0025990872
21400 100 0.085735857 0.085735857 0.062091707 0.001434207
21500 100 0.074307566 0.074307566 0.05224051 0.0022163094
21600 100 0.069932382 0.069932382 0.045388838 0.0020296572
21700 100 0.041749712 0.041749712 0.031422931 0.001211155
21800 100 0.03378055 0.03378055 0.026248846 0.0020596463
21900 100 0.030608528 0.030608528 0.022868294 0.0016282878
22000 100 0.025632448 0.025632448 0.019606402 0.0011659657
22100 100 0.013785062 0.013785062 0.011561769 0.00069006322
22200 100 0.013139066 0.013139066 0.010559726 0.00038424576
22300 100 0.01455318 0.01455318 0.011094558 0.00054735929
22400 100 0.0096885414 0.0096885414 0.008012617 0.00055875777
22500 100 0.0081193116 0.0081193116 0.006802973 0.00052914932
22600 100 0.0057159621 0.0057159621 0.0048680253 0.00054864875
22700 100 0.0052344376 0.0052344376 0.0045511708 0.00026333033
22800 100 0.0054554177 0.0054554177 0.0045005479 0.0002085972
22900 100 0.0039455776 0.0039455776 0.0035287888 0.00022514017
23000 100 0.0042620461 0.0042620461 0.0035747729 0.00020030999
23100 100 0.0035303095 0.0035303095 0.0031995108 0.00016007298
23200 100 0.0029747457 0.0029747457 0.0027095904 0.00029775807
23300 100 0.0032404433 0.0032404433 0.002769389 0.00019627995
23400 100 0.0024965262 0.0024965262 0.0022343473 0.00018870133
23500 100 0.00251617 0.00251617 0.0022533604 0.0002661237
23600 100 0.0025923653 0.0025923653 0.0022887204 0.00018475201
23700 100 0.0023016545 0.0023016545 0.0019829032 0.00014888334
23800 100 0.0028358441 0.0028358441 0.0021790504 0.00064613131
23900 100 0.0016682403 0.0016682403 0.0014930521 8.8407075e-05
24000 100 0.0016341577 0.0016341577 0.0014597606 0.00011262081
24100 100 0.0015433636 0.0015433636 0.0013981581 8.364568e-05
24200 100 0.0015033978 0.0015033978 0.0013582013 8.4539006e-05
24300 100 0.0014513098 0.0014513098 0.0012943981 0.00010546194
24400 100 0.0013293352 0.0013293352 0.001206366 8.4967509e-05
24500 100 0.0013732518 0.0013732518 0.001202532 0.00014787559
24600 100 0.00091890041 0.00091890041 0.00084499923 0.00010080638
24700 100 0.00083467915 0.00083467915 0.00077071316 5.3934025e-05
24800 100 0.00080701934 0.00080701934 0.0007477161 5.3982095e-05
24900 100 0.00080620771 0.00080620771 0.0007471026 5.3581294e-05
25000 100 0.00080568604 0.00080568604 0.00074625735 5.3574637e-05
Loop time of 0.0792506 on 4 procs for 5000 steps with 100 atoms
Performance: 27255302.560 tau/day, 63090.978 timesteps/s
95.0% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.0023611 | 0.0047854 | 0.0077851 | 3.4 | 6.04
Neigh | 0.0042653 | 0.005571 | 0.0067258 | 1.5 | 7.03
Comm | 0.0077977 | 0.013373 | 0.019515 | 4.4 | 16.87
Output | 0.0010924 | 0.0017727 | 0.0030222 | 1.8 | 2.24
Modify | 0.0023608 | 0.015964 | 0.030545 | 10.5 | 20.14
Other | | 0.03778 | | | 47.68
Nlocal: 25 ave 50 max 0 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Nghost: 5 ave 10 max 0 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Neighs: 35.75 ave 78 max 0 min
Histogram: 2 0 0 0 0 0 0 0 1 1
Total # of neighbors = 143
Ave neighs/atom = 1.43
Neighbor list builds = 287
Dangerous builds = 0
Total wall time: 0:00:00

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examples/granregion/log.27Nov18.granregion.funnel.g++.1 Normal file
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LAMMPS (27 Nov 2018)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87)
using 1 OpenMP thread(s) per MPI task
# pour particles into cone-shaped funnel, settle them, let them run out bottom
variable name string funnel_pour
thermo_modify flush yes
units si
variable PI equal 3.141592653589
variable seed equal 14314
###############################################
# Geometry-related parameters
###############################################
variable xlo equal 10
variable xhi equal 40
variable ylo equal 10
variable yhi equal 40
variable zlo equal -20
variable zhi equal 50
variable xc equal 25
variable yc equal 25
variable zconehi equal 50
variable zconelo equal 10
variable zcyllo equal 0
variable radconelo equal 2
variable radconehi equal 20
################################################
# Particle sizes
################################################
variable rlo equal 0.25
variable rhi equal 0.5
variable dlo equal 2.0*${rlo}
variable dlo equal 2.0*0.25
variable dhi equal 2.0*${rhi}
variable dhi equal 2.0*0.5
variable skin equal ${rhi}
variable skin equal 0.5
###############################################
# Granular contact parameters
###############################################
variable coeffRes equal 0.1
variable coeffFric equal 0.5
variable density equal 1.0
variable EYoung equal 10^5
variable Poisson equal 2.0/7.0
variable GShear equal ${EYoung}/(2*(1+${Poisson}))
variable GShear equal 100000/(2*(1+${Poisson}))
variable GShear equal 100000/(2*(1+0.285714285714286))
variable gravity equal 1.0
variable reff equal 0.5*(${rhi}+${rlo})
variable reff equal 0.5*(0.5+${rlo})
variable reff equal 0.5*(0.5+0.25)
variable meff equal ${density}*4.0/3.0*${PI}*${reff}^3
variable meff equal 1*4.0/3.0*${PI}*${reff}^3
variable meff equal 1*4.0/3.0*3.141592653589*${reff}^3
variable meff equal 1*4.0/3.0*3.141592653589*0.375^3
variable min_mass equal ${density}*4.0/3.0*${PI}*${rlo}*${rlo}*${rlo}
variable min_mass equal 1*4.0/3.0*${PI}*${rlo}*${rlo}*${rlo}
variable min_mass equal 1*4.0/3.0*3.141592653589*${rlo}*${rlo}*${rlo}
variable min_mass equal 1*4.0/3.0*3.141592653589*0.25*${rlo}*${rlo}
variable min_mass equal 1*4.0/3.0*3.141592653589*0.25*0.25*${rlo}
variable min_mass equal 1*4.0/3.0*3.141592653589*0.25*0.25*0.25
variable max_mass equal ${density}*4.0/3.0*${PI}*${rhi}*${rhi}*${rhi}
variable max_mass equal 1*4.0/3.0*${PI}*${rhi}*${rhi}*${rhi}
variable max_mass equal 1*4.0/3.0*3.141592653589*${rhi}*${rhi}*${rhi}
variable max_mass equal 1*4.0/3.0*3.141592653589*0.5*${rhi}*${rhi}
variable max_mass equal 1*4.0/3.0*3.141592653589*0.5*0.5*${rhi}
variable max_mass equal 1*4.0/3.0*3.141592653589*0.5*0.5*0.5
## Typical way to set kn, kt, etc.:
variable kn equal 4.0*${GShear}/(3*(1-${Poisson}))
variable kn equal 4.0*38888.8888888889/(3*(1-${Poisson}))
variable kn equal 4.0*38888.8888888889/(3*(1-0.285714285714286))
variable kt equal 4.0*${GShear}/(2-${Poisson})
variable kt equal 4.0*38888.8888888889/(2-${Poisson})
variable kt equal 4.0*38888.8888888889/(2-0.285714285714286)
variable a equal (-2.0*log(${coeffRes})/${PI})^2
variable a equal (-2.0*log(0.1)/${PI})^2
variable a equal (-2.0*log(0.1)/3.141592653589)^2
variable gamma_n equal sqrt($a*2*${kn}/${min_mass}/(1+0.25*$a))
variable gamma_n equal sqrt(0.405284734569556*2*${kn}/${min_mass}/(1+0.25*$a))
variable gamma_n equal sqrt(0.405284734569556*2*72592.5925925926/${min_mass}/(1+0.25*$a))
variable gamma_n equal sqrt(0.405284734569556*2*72592.5925925926/0.0654498469497708/(1+0.25*$a))
variable gamma_n equal sqrt(0.405284734569556*2*72592.5925925926/0.0654498469497708/(1+0.25*0.405284734569556))
variable gamma_t equal ${gamma_n}*0.5
variable gamma_t equal 903.503751814138*0.5
variable tcol equal ${PI}/sqrt(2*${kn}/${min_mass}-${gamma_n}/4.0)
variable tcol equal 3.141592653589/sqrt(2*${kn}/${min_mass}-${gamma_n}/4.0)
variable tcol equal 3.141592653589/sqrt(2*72592.5925925926/${min_mass}-${gamma_n}/4.0)
variable tcol equal 3.141592653589/sqrt(2*72592.5925925926/0.0654498469497708-${gamma_n}/4.0)
variable tcol equal 3.141592653589/sqrt(2*72592.5925925926/0.0654498469497708-903.503751814138/4.0)
variable dt equal ${tcol}*0.05
variable dt equal 0.00210943016014969*0.05
timestep ${dt}
timestep 0.000105471508007485
###############################################
variable dumpfreq equal 1000
variable logfreq equal 1000
newton off
atom_style sphere
boundary p p f
region boxreg block ${xlo} ${xhi} ${ylo} ${yhi} ${zlo} ${zhi}
region boxreg block 10 ${xhi} ${ylo} ${yhi} ${zlo} ${zhi}
region boxreg block 10 40 ${ylo} ${yhi} ${zlo} ${zhi}
region boxreg block 10 40 10 ${yhi} ${zlo} ${zhi}
region boxreg block 10 40 10 40 ${zlo} ${zhi}
region boxreg block 10 40 10 40 -20 ${zhi}
region boxreg block 10 40 10 40 -20 50
create_box 1 boxreg
Created orthogonal box = (10 10 -20) to (40 40 50)
1 by 1 by 1 MPI processor grid
pair_style gran/hertz/history ${kn} ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1
pair_style gran/hertz/history 72592.5925925926 ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1
pair_style gran/hertz/history 72592.5925925926 90740.7407407408 ${gamma_n} ${gamma_t} ${coeffFric} 1
pair_style gran/hertz/history 72592.5925925926 90740.7407407408 903.503751814138 ${gamma_t} ${coeffFric} 1
pair_style gran/hertz/history 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 ${coeffFric} 1
pair_style gran/hertz/history 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 0.5 1
pair_coeff * *
neighbor ${skin} bin
neighbor 0.5 bin
thermo ${logfreq}
thermo 1000
comm_style brick
comm_modify mode multi group all vel yes
balance 1.1 shift xyz 20 1.1
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 0
ghost atom cutoff = 0
binsize = 30, bins = 1 1 3
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair gran/hertz/history, perpetual
attributes: half, newton off, size, history
pair build: half/size/bin/newtoff
stencil: half/bin/3d/newtoff
bin: standard
fix bal all balance 10000 1.1 shift xyz 20 1.01
####################### Options specific to pouring #########################
# insertion region for fix/pour
region insreg cylinder z ${xc} ${yc} 10 30 50 side in units box
region insreg cylinder z 25 ${yc} 10 30 50 side in units box
region insreg cylinder z 25 25 10 30 50 side in units box
# define cone and cylinder regions - see lammps doc on region command
# note new open options
region cylreg cylinder z ${xc} ${yc} ${radconelo} ${zcyllo} ${zconelo} side in units box open 2 #Top is open
region cylreg cylinder z 25 ${yc} ${radconelo} ${zcyllo} ${zconelo} side in units box open 2
region cylreg cylinder z 25 25 ${radconelo} ${zcyllo} ${zconelo} side in units box open 2
region cylreg cylinder z 25 25 2 ${zcyllo} ${zconelo} side in units box open 2
region cylreg cylinder z 25 25 2 0 ${zconelo} side in units box open 2
region cylreg cylinder z 25 25 2 0 10 side in units box open 2
region conereg cone z ${xc} ${yc} ${radconelo} ${radconehi} ${zconelo} ${zconehi} side in units box open 1 open 2 #Bottom and top are open
region conereg cone z 25 ${yc} ${radconelo} ${radconehi} ${zconelo} ${zconehi} side in units box open 1 open 2
region conereg cone z 25 25 ${radconelo} ${radconehi} ${zconelo} ${zconehi} side in units box open 1 open 2
region conereg cone z 25 25 2 ${radconehi} ${zconelo} ${zconehi} side in units box open 1 open 2
region conereg cone z 25 25 2 20 ${zconelo} ${zconehi} side in units box open 1 open 2
region conereg cone z 25 25 2 20 10 ${zconehi} side in units box open 1 open 2
region conereg cone z 25 25 2 20 10 50 side in units box open 1 open 2
region hopreg union 2 conereg cylreg
fix grav all gravity ${gravity} vector 0 0 -1
fix grav all gravity 1 vector 0 0 -1
fix 1 all nve/sphere
fix hopper3 all wall/gran/region hertz/history ${kn} ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg
fix hopper3 all wall/gran/region hertz/history 72592.5925925926 ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg
fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg
fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 903.503751814138 ${gamma_t} ${coeffFric} 1 region hopreg
fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 ${coeffFric} 1 region hopreg
fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 0.5 1 region hopreg
fix ins all pour 2000 1 42424 region insreg diam range ${dlo} ${dhi} dens ${density} ${density}
fix ins all pour 2000 1 42424 region insreg diam range 0.5 ${dhi} dens ${density} ${density}
fix ins all pour 2000 1 42424 region insreg diam range 0.5 1 dens ${density} ${density}
fix ins all pour 2000 1 42424 region insreg diam range 0.5 1 dens 1 ${density}
fix ins all pour 2000 1 42424 region insreg diam range 0.5 1 dens 1 1
Particle insertion: 3000 every 59965 steps, 2000 by step 1
#dump 1 all custom ${dumpfreq} ${name}.dump # id type mass diameter x y z
#dump 2 all image 4000 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 zoom 3.0 # box no 0.0 axes no 0.0 0.0
#dump_modify 2 pad 6
thermo_style custom step cpu atoms ke
WARNING: New thermo_style command, previous thermo_modify settings will be lost (src/output.cpp:705)
thermo_modify flush yes lost warn
# Initial run to fill up the cone
run 20000
Per MPI rank memory allocation (min/avg/max) = 6.649 | 6.649 | 6.649 Mbytes
Step CPU Atoms KinEng
0 0 0 -0
1000 0.63593698 2000 -0
2000 1.0282419 2000 -0
3000 1.4184453 2000 -0
4000 1.8055785 2000 -0
5000 2.1941335 2000 -0
6000 2.5804653 2000 -0
7000 2.9660621 2000 -0
8000 3.3506265 2000 -0
9000 3.7344413 2000 -0
10000 4.1212304 2000 -0
11000 4.5044594 2000 -0
12000 4.8875456 2000 -0
13000 5.2698007 2000 -0
14000 5.6527214 2000 -0
15000 6.0349295 2000 -0
16000 6.4172938 2000 -0
17000 6.8001184 2000 -0
18000 7.1826644 2000 -0
19000 7.5654378 2000 -0
20000 7.9511659 2000 -0
Loop time of 7.95118 on 1 procs for 20000 steps with 2000 atoms
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.6189 | 0.6189 | 0.6189 | 0.0 | 7.78
Neigh | 0.09361 | 0.09361 | 0.09361 | 0.0 | 1.18
Comm | 0.016098 | 0.016098 | 0.016098 | 0.0 | 0.20
Output | 0.00048828 | 0.00048828 | 0.00048828 | 0.0 | 0.01
Modify | 6.9973 | 6.9973 | 6.9973 | 0.0 | 88.00
Other | | 0.2248 | | | 2.83
Nlocal: 2000 ave 2000 max 2000 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: 1537 ave 1537 max 1537 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 1537
Ave neighs/atom = 0.7685
Neighbor list builds = 69
Dangerous builds = 0
unfix ins
run 150000
Per MPI rank memory allocation (min/avg/max) = 12.77 | 12.77 | 12.77 Mbytes
Step CPU Atoms KinEng
20000 0 2000 6443.7665
21000 0.3826313 2000 6572.3531
22000 0.76688981 2000 6723.8376
23000 1.1534231 2000 6853.1812
24000 1.5391715 2000 6976.0209
25000 1.9263508 2000 7096.9955
26000 2.3168406 2000 7215.5795
27000 2.7065961 2000 7349.2382
28000 3.096664 2000 7471.8719
29000 3.4905531 2000 7574.8228
30000 3.8877606 2000 7659.3836
31000 4.2839894 2000 7703.6856
32000 4.6859732 2000 7644.279
33000 5.0932801 2000 7526.6944
34000 5.5045564 2000 7370.0821
35000 5.9206297 2000 7193.0457
36000 6.343729 2000 6990.9899
37000 6.7719142 2000 6849.2841
38000 7.2016783 2000 6701.7433
39000 7.6354482 2000 6538.9557
40000 8.078445 2000 6381.9346
41000 8.5191586 2000 6217.5253
42000 8.9630713 2000 6093.5344
43000 9.4097741 2000 5943.0479
44000 9.8652256 2000 5841.0782
45000 10.331057 2000 5652.8319
46000 10.803253 2000 5476.1466
47000 11.278766 2000 5267.7855
48000 11.759121 2000 5131.4036
49000 12.248896 2000 4972.7696
50000 12.747719 2000 4867.0868
51000 13.246704 2000 4681.897
52000 13.757842 2000 4506.8185
53000 14.276078 2000 4346.8045
54000 14.795933 2000 4193.8194
55000 15.311241 2000 4058.2049
56000 15.828737 2000 3879.0325
57000 16.359453 2000 3696.3154
58000 16.905406 2000 3504.0399
59000 17.460454 2000 3284.6522
60000 18.027276 2000 3061.0727
61000 18.586931 2000 2874.2926
62000 19.158563 2000 2653.0722
63000 19.738442 2000 2437.4941
64000 20.331411 2000 2124.1876
65000 20.936204 2000 1864.5661
66000 21.547443 2000 1610.2335
67000 22.166888 2000 1390.0428
68000 22.789106 2000 1163.7679
69000 23.416016 2000 933.0928
70000 24.038879 2000 745.66667
71000 24.663115 2000 605.58458
72000 25.294193 2000 444.31183
73000 25.932019 2000 357.19162
74000 26.568184 2000 291.16762
75000 27.203393 2000 230.58362
76000 27.836079 2000 197.59502
77000 28.467344 2000 166.55702
78000 29.099997 2000 139.89052
79000 29.741694 2000 117.1145
80000 30.388097 2000 100.12353
81000 31.036193 2000 85.233155
82000 31.688463 2000 71.145302
83000 32.343411 2000 61.545348
84000 32.999346 2000 54.099358
85000 33.652976 2000 46.922028
86000 34.306931 2000 41.606645
87000 34.967787 2000 37.462793
88000 35.633721 2000 33.698298
89000 36.310035 2000 29.340455
90000 36.995441 2000 26.072122
91000 37.67904 2000 23.20848
92000 38.367699 2000 21.015862
93000 39.058641 2000 20.134175
94000 39.749342 2000 19.196075
95000 40.442651 2000 18.285127
96000 41.140177 2000 17.476411
97000 41.840761 2000 16.55882
98000 42.543845 2000 15.444541
99000 43.256415 2000 14.41642
100000 43.97382 2000 13.818738
101000 44.684596 2000 12.878373
102000 45.401082 2000 12.11804
103000 46.120936 2000 11.016885
104000 46.83935 2000 10.531044
105000 47.559419 2000 10.46735
106000 48.286016 2000 10.246007
107000 49.012266 2000 9.6423041
108000 49.74013 2000 9.3948808
109000 50.471961 2000 9.5178141
110000 51.206152 2000 9.4143884
111000 51.939123 2000 9.5058226
112000 52.673443 2000 9.6911516
113000 53.410485 2000 9.7756849
114000 54.152537 2000 9.3876232
115000 54.891784 2000 8.6725333
116000 55.631474 2000 8.6691065
117000 56.371762 2000 8.0156055
118000 57.110131 2000 7.9150786
119000 57.8533 2000 7.5310892
120000 58.599064 2000 7.2940498
121000 59.340753 2000 6.8347898
122000 60.084676 2000 6.696484
123000 60.826952 2000 6.7799146
124000 61.569413 2000 6.7901567
125000 62.316334 2000 6.7532108
126000 63.061374 2000 6.762162
127000 63.806385 2000 6.6317366
128000 64.555969 2000 6.8246399
129000 65.308131 2000 6.9130358
130000 66.060967 2000 7.1750566
131000 66.809725 2000 6.9507379
132000 67.559796 2000 6.7987445
133000 68.314249 2000 6.8535775
134000 69.065513 2000 7.0255144
135000 69.817604 2000 6.7381064
136000 70.572079 2000 6.5567748
137000 71.324444 2000 6.2655395
138000 72.079147 2000 6.1923013
139000 72.831323 2000 6.0958081
140000 73.59117 2000 5.9185709
141000 74.343753 2000 5.9151241
142000 75.096509 2000 5.4743035
143000 75.852151 2000 5.438642
144000 76.605005 2000 4.6646664
145000 77.357571 2000 4.6899837
146000 78.113125 2000 4.5357917
147000 78.867751 2000 4.5993842
148000 79.625344 2000 4.7076884
149000 80.37992 2000 4.8306642
150000 81.143175 2000 4.8282147
151000 81.899326 2000 4.546308
152000 82.658645 2000 4.6700755
153000 83.41837 2000 4.7557633
154000 84.17509 2000 4.9004538
155000 84.934161 2000 5.0552949
156000 85.695466 2000 4.0672495
157000 86.453115 2000 3.5819543
158000 87.212663 2000 3.3533477
159000 87.967768 2000 3.3281001
160000 88.729631 2000 3.0831743
161000 89.498983 2000 3.0519269
162000 90.259424 2000 3.0951675
163000 91.019656 2000 2.9868352
164000 91.776359 2000 2.9195788
165000 92.536374 2000 2.5637813
166000 93.296332 2000 2.5553272
167000 94.05653 2000 2.0752912
168000 94.814559 2000 1.9689845
169000 95.576005 2000 1.9117916
170000 96.337863 2000 1.8568914
Loop time of 96.3379 on 1 procs for 150000 steps with 2000 atoms
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 37.121 | 37.121 | 37.121 | 0.0 | 38.53
Neigh | 0.8454 | 0.8454 | 0.8454 | 0.0 | 0.88
Comm | 0.11506 | 0.11506 | 0.11506 | 0.0 | 0.12
Output | 0.004431 | 0.004431 | 0.004431 | 0.0 | 0.00
Modify | 56.517 | 56.517 | 56.517 | 0.0 | 58.67
Other | | 1.735 | | | 1.80
Nlocal: 2000 ave 2000 max 2000 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: 15524 ave 15524 max 15524 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 15524
Ave neighs/atom = 7.762
Neighbor list builds = 388
Dangerous builds = 0
# remove "plug" - need to redefine cylinder region & union
region cylreg delete
region hopreg delete
region cylreg cylinder z ${xc} ${yc} ${radconelo} ${zcyllo} ${zconelo} side in units box open 1 open 2 #Bottom & top are open
region cylreg cylinder z 25 ${yc} ${radconelo} ${zcyllo} ${zconelo} side in units box open 1 open 2
region cylreg cylinder z 25 25 ${radconelo} ${zcyllo} ${zconelo} side in units box open 1 open 2
region cylreg cylinder z 25 25 2 ${zcyllo} ${zconelo} side in units box open 1 open 2
region cylreg cylinder z 25 25 2 0 ${zconelo} side in units box open 1 open 2
region cylreg cylinder z 25 25 2 0 10 side in units box open 1 open 2
region hopreg union 2 cylreg conereg
unfix hopper3
fix hopper3 all wall/gran/region hertz/history ${kn} ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg
fix hopper3 all wall/gran/region hertz/history 72592.5925925926 ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg
fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg
fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 903.503751814138 ${gamma_t} ${coeffFric} 1 region hopreg
fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 ${coeffFric} 1 region hopreg
fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 0.5 1 region hopreg
run 100000
Per MPI rank memory allocation (min/avg/max) = 18.64 | 18.64 | 18.64 Mbytes
Step CPU Atoms KinEng
170000 0 2000 1.8568914
171000 0.75704765 2000 2.4011583
172000 1.5101345 2000 3.176628
173000 2.2556529 2000 4.5364486
174000 2.9946566 2000 6.5494125
175000 3.7253478 2000 9.1934319
176000 4.4570525 2000 12.25765
177000 5.1876664 2000 15.799657
178000 5.9178619 2000 19.982558
179000 6.6439464 2000 24.927165
180000 7.3749168 2000 30.428362
181000 8.1011977 2000 36.74232
182000 8.8207343 2000 43.820448
183000 9.5397925 2000 50.903222
184000 10.253098 2000 59.425781
185000 10.965505 2000 69.143119
186000 11.673319 2000 79.210705
187000 12.373966 2000 90.411346
188000 13.075475 2000 102.35389
189000 13.770632 2000 114.93888
190000 14.469445 2000 128.63341
191000 15.158381 2000 143.44526
192000 15.846267 2000 159.04574
193000 16.527754 2000 174.3114
194000 17.204808 2000 190.42123
195000 17.881059 2000 207.70459
196000 18.556555 2000 224.90931
197000 19.229818 2000 242.64914
198000 19.905086 2000 261.48312
199000 20.578518 2000 281.28308
200000 21.25632 2000 302.95108
201000 21.921347 2000 325.95534
202000 22.583873 2000 350.6874
203000 23.244724 2000 376.31773
204000 23.904842 2000 404.21947
205000 24.562788 2000 432.96116
206000 25.217762 2000 462.4113
207000 25.875814 2000 491.91207
208000 26.531285 2000 522.15395
209000 27.184766 2000 553.1024
210000 27.842961 2000 585.7133
211000 28.489339 2000 619.96357
212000 29.139612 2000 653.96189
213000 29.783866 2000 689.8027
214000 30.426881 2000 727.28401
215000 31.06706 2000 766.40354
216000 31.706399 2000 805.65433
217000 32.343033 2000 845.40981
218000 32.989384 2000 884.24637
219000 33.633664 2000 923.5998
220000 34.285172 2000 965.01779
221000 34.931959 2000 1009.1763
222000 35.571624 2000 1054.7789
223000 36.207868 2000 1101.9922
224000 36.836062 2000 1151.1205
225000 37.464514 2000 1201.3979
226000 38.09746 2000 1252.4054
227000 38.732507 1999 1296.6784
228000 39.371367 1997 1342.3466
229000 40.012553 1992 1368.8559
230000 40.652111 1977 1360.2259
231000 41.275478 1965 1340.3793
232000 41.892734 1953 1318.8318
233000 42.50588 1938 1295.5667
234000 43.121427 1924 1270.0641
235000 43.740727 1914 1258.296
236000 44.359241 1902 1224.3945
237000 44.979463 1899 1248.3905
238000 45.597358 1885 1206.9229
239000 46.210114 1875 1195.5429
240000 46.818148 1861 1142.6591
241000 47.411079 1851 1131.5523
242000 48.002522 1841 1116.8741
243000 48.594254 1830 1099.9978
244000 49.191798 1822 1078.6068
245000 49.791332 1814 1072.1498
246000 50.389728 1803 1020.7842
247000 50.984212 1794 1000.1936
248000 51.571047 1781 942.02462
249000 52.149428 1772 916.83697
250000 52.726202 1758 825.10751
251000 53.29913 1748 789.06351
252000 53.871912 1739 753.92258
253000 54.441009 1729 697.83686
254000 55.010203 1718 648.98541
255000 55.573602 1710 620.38129
256000 56.134709 1705 622.43466
257000 56.701827 1700 595.79102
258000 57.264463 1698 608.49223
259000 57.827817 1695 614.0119
260000 58.398994 1690 601.50438
261000 58.964611 1687 608.5892
262000 59.526765 1683 597.07884
263000 60.082729 1682 618.65041
264000 60.640105 1678 615.47784
265000 61.195717 1675 605.27658
266000 61.751087 1671 583.69853
267000 62.305546 1669 600.11043
268000 62.86105 1666 598.79807
269000 63.417551 1663 588.40338
270000 63.974486 1660 579.59387
Loop time of 63.9745 on 1 procs for 100000 steps with 1660 atoms
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 26.514 | 26.514 | 26.514 | 0.0 | 41.44
Neigh | 0.60324 | 0.60324 | 0.60324 | 0.0 | 0.94
Comm | 0.075881 | 0.075881 | 0.075881 | 0.0 | 0.12
Output | 0.0029137 | 0.0029137 | 0.0029137 | 0.0 | 0.00
Modify | 35.686 | 35.686 | 35.686 | 0.0 | 55.78
Other | | 1.092 | | | 1.71
Nlocal: 1660 ave 1660 max 1660 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: 11681 ave 11681 max 11681 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 11681
Ave neighs/atom = 7.03675
Neighbor list builds = 249
Dangerous builds = 0
Total wall time: 0:02:48

601
examples/granregion/log.27Nov18.granregion.funnel.g++.4 Normal file
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LAMMPS (27 Nov 2018)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87)
using 1 OpenMP thread(s) per MPI task
# pour particles into cone-shaped funnel, settle them, let them run out bottom
variable name string funnel_pour
thermo_modify flush yes
units si
variable PI equal 3.141592653589
variable seed equal 14314
###############################################
# Geometry-related parameters
###############################################
variable xlo equal 10
variable xhi equal 40
variable ylo equal 10
variable yhi equal 40
variable zlo equal -20
variable zhi equal 50
variable xc equal 25
variable yc equal 25
variable zconehi equal 50
variable zconelo equal 10
variable zcyllo equal 0
variable radconelo equal 2
variable radconehi equal 20
################################################
# Particle sizes
################################################
variable rlo equal 0.25
variable rhi equal 0.5
variable dlo equal 2.0*${rlo}
variable dlo equal 2.0*0.25
variable dhi equal 2.0*${rhi}
variable dhi equal 2.0*0.5
variable skin equal ${rhi}
variable skin equal 0.5
###############################################
# Granular contact parameters
###############################################
variable coeffRes equal 0.1
variable coeffFric equal 0.5
variable density equal 1.0
variable EYoung equal 10^5
variable Poisson equal 2.0/7.0
variable GShear equal ${EYoung}/(2*(1+${Poisson}))
variable GShear equal 100000/(2*(1+${Poisson}))
variable GShear equal 100000/(2*(1+0.285714285714286))
variable gravity equal 1.0
variable reff equal 0.5*(${rhi}+${rlo})
variable reff equal 0.5*(0.5+${rlo})
variable reff equal 0.5*(0.5+0.25)
variable meff equal ${density}*4.0/3.0*${PI}*${reff}^3
variable meff equal 1*4.0/3.0*${PI}*${reff}^3
variable meff equal 1*4.0/3.0*3.141592653589*${reff}^3
variable meff equal 1*4.0/3.0*3.141592653589*0.375^3
variable min_mass equal ${density}*4.0/3.0*${PI}*${rlo}*${rlo}*${rlo}
variable min_mass equal 1*4.0/3.0*${PI}*${rlo}*${rlo}*${rlo}
variable min_mass equal 1*4.0/3.0*3.141592653589*${rlo}*${rlo}*${rlo}
variable min_mass equal 1*4.0/3.0*3.141592653589*0.25*${rlo}*${rlo}
variable min_mass equal 1*4.0/3.0*3.141592653589*0.25*0.25*${rlo}
variable min_mass equal 1*4.0/3.0*3.141592653589*0.25*0.25*0.25
variable max_mass equal ${density}*4.0/3.0*${PI}*${rhi}*${rhi}*${rhi}
variable max_mass equal 1*4.0/3.0*${PI}*${rhi}*${rhi}*${rhi}
variable max_mass equal 1*4.0/3.0*3.141592653589*${rhi}*${rhi}*${rhi}
variable max_mass equal 1*4.0/3.0*3.141592653589*0.5*${rhi}*${rhi}
variable max_mass equal 1*4.0/3.0*3.141592653589*0.5*0.5*${rhi}
variable max_mass equal 1*4.0/3.0*3.141592653589*0.5*0.5*0.5
## Typical way to set kn, kt, etc.:
variable kn equal 4.0*${GShear}/(3*(1-${Poisson}))
variable kn equal 4.0*38888.8888888889/(3*(1-${Poisson}))
variable kn equal 4.0*38888.8888888889/(3*(1-0.285714285714286))
variable kt equal 4.0*${GShear}/(2-${Poisson})
variable kt equal 4.0*38888.8888888889/(2-${Poisson})
variable kt equal 4.0*38888.8888888889/(2-0.285714285714286)
variable a equal (-2.0*log(${coeffRes})/${PI})^2
variable a equal (-2.0*log(0.1)/${PI})^2
variable a equal (-2.0*log(0.1)/3.141592653589)^2
variable gamma_n equal sqrt($a*2*${kn}/${min_mass}/(1+0.25*$a))
variable gamma_n equal sqrt(0.405284734569556*2*${kn}/${min_mass}/(1+0.25*$a))
variable gamma_n equal sqrt(0.405284734569556*2*72592.5925925926/${min_mass}/(1+0.25*$a))
variable gamma_n equal sqrt(0.405284734569556*2*72592.5925925926/0.0654498469497708/(1+0.25*$a))
variable gamma_n equal sqrt(0.405284734569556*2*72592.5925925926/0.0654498469497708/(1+0.25*0.405284734569556))
variable gamma_t equal ${gamma_n}*0.5
variable gamma_t equal 903.503751814138*0.5
variable tcol equal ${PI}/sqrt(2*${kn}/${min_mass}-${gamma_n}/4.0)
variable tcol equal 3.141592653589/sqrt(2*${kn}/${min_mass}-${gamma_n}/4.0)
variable tcol equal 3.141592653589/sqrt(2*72592.5925925926/${min_mass}-${gamma_n}/4.0)
variable tcol equal 3.141592653589/sqrt(2*72592.5925925926/0.0654498469497708-${gamma_n}/4.0)
variable tcol equal 3.141592653589/sqrt(2*72592.5925925926/0.0654498469497708-903.503751814138/4.0)
variable dt equal ${tcol}*0.05
variable dt equal 0.00210943016014969*0.05
timestep ${dt}
timestep 0.000105471508007485
###############################################
variable dumpfreq equal 1000
variable logfreq equal 1000
newton off
atom_style sphere
boundary p p f
region boxreg block ${xlo} ${xhi} ${ylo} ${yhi} ${zlo} ${zhi}
region boxreg block 10 ${xhi} ${ylo} ${yhi} ${zlo} ${zhi}
region boxreg block 10 40 ${ylo} ${yhi} ${zlo} ${zhi}
region boxreg block 10 40 10 ${yhi} ${zlo} ${zhi}
region boxreg block 10 40 10 40 ${zlo} ${zhi}
region boxreg block 10 40 10 40 -20 ${zhi}
region boxreg block 10 40 10 40 -20 50
create_box 1 boxreg
Created orthogonal box = (10 10 -20) to (40 40 50)
1 by 1 by 4 MPI processor grid
pair_style gran/hertz/history ${kn} ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1
pair_style gran/hertz/history 72592.5925925926 ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1
pair_style gran/hertz/history 72592.5925925926 90740.7407407408 ${gamma_n} ${gamma_t} ${coeffFric} 1
pair_style gran/hertz/history 72592.5925925926 90740.7407407408 903.503751814138 ${gamma_t} ${coeffFric} 1
pair_style gran/hertz/history 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 ${coeffFric} 1
pair_style gran/hertz/history 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 0.5 1
pair_coeff * *
neighbor ${skin} bin
neighbor 0.5 bin
thermo ${logfreq}
thermo 1000
comm_style brick
comm_modify mode multi group all vel yes
balance 1.1 shift xyz 20 1.1
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 0
ghost atom cutoff = 0
binsize = 30, bins = 1 1 3
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair gran/hertz/history, perpetual
attributes: half, newton off, size, history
pair build: half/size/bin/newtoff
stencil: half/bin/3d/newtoff
bin: standard
fix bal all balance 10000 1.1 shift xyz 20 1.01
####################### Options specific to pouring #########################
# insertion region for fix/pour
region insreg cylinder z ${xc} ${yc} 10 30 50 side in units box
region insreg cylinder z 25 ${yc} 10 30 50 side in units box
region insreg cylinder z 25 25 10 30 50 side in units box
# define cone and cylinder regions - see lammps doc on region command
# note new open options
region cylreg cylinder z ${xc} ${yc} ${radconelo} ${zcyllo} ${zconelo} side in units box open 2 #Top is open
region cylreg cylinder z 25 ${yc} ${radconelo} ${zcyllo} ${zconelo} side in units box open 2
region cylreg cylinder z 25 25 ${radconelo} ${zcyllo} ${zconelo} side in units box open 2
region cylreg cylinder z 25 25 2 ${zcyllo} ${zconelo} side in units box open 2
region cylreg cylinder z 25 25 2 0 ${zconelo} side in units box open 2
region cylreg cylinder z 25 25 2 0 10 side in units box open 2
region conereg cone z ${xc} ${yc} ${radconelo} ${radconehi} ${zconelo} ${zconehi} side in units box open 1 open 2 #Bottom and top are open
region conereg cone z 25 ${yc} ${radconelo} ${radconehi} ${zconelo} ${zconehi} side in units box open 1 open 2
region conereg cone z 25 25 ${radconelo} ${radconehi} ${zconelo} ${zconehi} side in units box open 1 open 2
region conereg cone z 25 25 2 ${radconehi} ${zconelo} ${zconehi} side in units box open 1 open 2
region conereg cone z 25 25 2 20 ${zconelo} ${zconehi} side in units box open 1 open 2
region conereg cone z 25 25 2 20 10 ${zconehi} side in units box open 1 open 2
region conereg cone z 25 25 2 20 10 50 side in units box open 1 open 2
region hopreg union 2 conereg cylreg
fix grav all gravity ${gravity} vector 0 0 -1
fix grav all gravity 1 vector 0 0 -1
fix 1 all nve/sphere
fix hopper3 all wall/gran/region hertz/history ${kn} ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg
fix hopper3 all wall/gran/region hertz/history 72592.5925925926 ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg
fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg
fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 903.503751814138 ${gamma_t} ${coeffFric} 1 region hopreg
fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 ${coeffFric} 1 region hopreg
fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 0.5 1 region hopreg
fix ins all pour 2000 1 42424 region insreg diam range ${dlo} ${dhi} dens ${density} ${density}
fix ins all pour 2000 1 42424 region insreg diam range 0.5 ${dhi} dens ${density} ${density}
fix ins all pour 2000 1 42424 region insreg diam range 0.5 1 dens ${density} ${density}
fix ins all pour 2000 1 42424 region insreg diam range 0.5 1 dens 1 ${density}
fix ins all pour 2000 1 42424 region insreg diam range 0.5 1 dens 1 1
Particle insertion: 3000 every 59965 steps, 2000 by step 1
#dump 1 all custom ${dumpfreq} ${name}.dump # id type mass diameter x y z
#dump 2 all image 4000 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 zoom 3.0 # box no 0.0 axes no 0.0 0.0
#dump_modify 2 pad 6
thermo_style custom step cpu atoms ke
WARNING: New thermo_style command, previous thermo_modify settings will be lost (src/output.cpp:705)
thermo_modify flush yes lost warn
# Initial run to fill up the cone
run 20000
Per MPI rank memory allocation (min/avg/max) = 6.05 | 6.05 | 6.05 Mbytes
Step CPU Atoms KinEng
0 0 0 -0
1000 0.63366675 2000 -0
2000 1.0221362 2000 -0
3000 1.3905275 2000 -0
4000 1.7514329 2000 -0
5000 2.1040537 2000 -0
6000 2.4468088 2000 -0
7000 2.7853072 2000 -0
8000 3.1109948 2000 -0
9000 3.4281557 2000 -0
10000 3.7435207 2000 -0
11000 3.8612552 2000 -0
12000 3.9786677 2000 -0
13000 4.0988154 2000 -0
14000 4.2249811 2000 -0
15000 4.3562138 2000 -0
16000 4.4940333 2000 -0
17000 4.6394637 2000 -0
18000 4.7909062 2000 -0
19000 4.9482198 2000 -0
20000 5.1116607 2000 -0
Loop time of 5.11176 on 4 procs for 20000 steps with 2000 atoms
97.4% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.050997 | 0.14884 | 0.36048 | 32.0 | 2.91
Neigh | 0.01374 | 0.025199 | 0.043743 | 7.0 | 0.49
Comm | 0.063387 | 0.1781 | 0.29748 | 22.6 | 3.48
Output | 0.0016627 | 0.0060938 | 0.015082 | 6.8 | 0.12
Modify | 1.1198 | 1.987 | 3.7195 | 72.6 | 38.87
Other | | 2.767 | | | 54.12
Nlocal: 500 ave 505 max 493 min
Histogram: 1 0 0 0 0 1 0 1 0 1
Nghost: 159.25 ave 254 max 71 min
Histogram: 1 0 0 1 0 1 0 0 0 1
Neighs: 397.5 ave 616 max 214 min
Histogram: 1 0 1 0 0 0 1 0 0 1
Total # of neighbors = 1590
Ave neighs/atom = 0.795
Neighbor list builds = 69
Dangerous builds = 0
unfix ins
run 150000
Per MPI rank memory allocation (min/avg/max) = 12.37 | 12.51 | 12.7 Mbytes
Step CPU Atoms KinEng
20000 0 2000 6443.7665
21000 0.11261106 2000 6572.3531
22000 0.23091817 2000 6723.8376
23000 0.35577631 2000 6853.1812
24000 0.48790455 2000 6976.0209
25000 0.63509274 2000 7096.9955
26000 0.78251743 2000 7215.5795
27000 0.93707466 2000 7349.2382
28000 1.1032445 2000 7471.8719
29000 1.2721858 2000 7574.8228
30000 1.449265 2000 7659.3836
31000 1.5742557 2000 7703.6856
32000 1.7076068 2000 7644.279
33000 1.8527873 2000 7526.6944
34000 2.009855 2000 7370.0821
35000 2.1766446 2000 7193.0459
36000 2.3557482 2000 6990.9912
37000 2.5468907 2000 6849.286
38000 2.7480681 2000 6701.7548
39000 2.9574037 2000 6538.6915
40000 3.1807711 2000 6382.3209
41000 3.3486595 2000 6216.424
42000 3.5162592 2000 6091.29
43000 3.687057 2000 5945.3256
44000 3.8662596 2000 5840.875
45000 4.0557241 2000 5649.763
46000 4.2541051 2000 5476.2837
47000 4.4571214 2000 5277.0701
48000 4.6628008 2000 5123.9796
49000 4.8686502 2000 4968.3344
50000 5.0788848 2000 4869.5754
51000 5.2552598 2000 4704.8517
52000 5.4428713 2000 4522.8978
53000 5.6520596 2000 4393.8047
54000 5.8613031 2000 4235.438
55000 6.0776098 2000 4082.3073
56000 6.2998042 2000 3901.0483
57000 6.5321434 2000 3718.0882
58000 6.7745438 2000 3504.621
59000 7.0237701 2000 3285.7484
60000 7.2791855 2000 3047.3386
61000 7.489058 2000 2875.4032
62000 7.7044094 2000 2647.83
63000 7.9194827 2000 2396.5343
64000 8.1429474 2000 2107.2113
65000 8.3745618 2000 1858.1977
66000 8.610673 2000 1615.8096
67000 8.8505244 2000 1416.5065
68000 9.0955915 2000 1206.8534
69000 9.3609676 2000 953.93974
70000 9.6382594 2000 766.9148
71000 9.8719468 2000 611.45063
72000 10.095534 2000 464.94805
73000 10.317962 2000 364.31415
74000 10.547287 2000 298.77524
75000 10.764052 2000 245.73022
76000 10.978769 2000 207.8035
77000 11.199921 2000 179.1305
78000 11.410296 2000 151.21032
79000 11.624499 2000 124.49675
80000 11.849562 2000 106.71504
81000 12.077449 2000 93.299034
82000 12.306904 2000 81.220408
83000 12.539016 2000 67.383955
84000 12.773108 2000 57.287165
85000 13.009487 2000 49.255887
86000 13.252544 2000 44.082536
87000 13.502564 2000 40.193574
88000 13.747198 2000 36.903867
89000 13.993028 2000 33.55332
90000 14.240036 2000 30.730912
91000 14.472719 2000 28.650574
92000 14.708542 2000 26.377609
93000 14.948106 2000 24.433165
94000 15.186653 2000 22.933076
95000 15.428022 2000 22.31788
96000 15.676323 2000 20.829124
97000 15.916326 2000 19.401354
98000 16.160197 2000 18.943699
99000 16.404796 2000 17.690599
100000 16.659731 2000 17.215943
101000 16.904498 2000 15.948087
102000 17.150993 2000 15.140324
103000 17.39584 2000 14.885674
104000 17.643707 2000 14.414752
105000 17.889343 2000 14.270676
106000 18.136159 2000 13.943799
107000 18.383653 2000 13.840145
108000 18.630952 2000 12.826341
109000 18.878218 2000 12.209012
110000 19.125558 2000 11.916194
111000 19.3726 2000 11.970849
112000 19.621494 2000 11.56909
113000 19.869978 2000 11.390562
114000 20.123402 2000 11.276545
115000 20.370963 2000 11.171298
116000 20.619975 2000 11.686225
117000 20.869585 2000 11.379805
118000 21.118875 2000 10.539511
119000 21.36837 2000 10.064595
120000 21.629511 2000 10.003722
121000 21.877867 2000 9.6974586
122000 22.127922 2000 9.7156209
123000 22.378215 2000 9.615256
124000 22.630463 2000 8.8979008
125000 22.882154 2000 8.2220003
126000 23.135763 2000 8.3153866
127000 23.392389 2000 8.0945497
128000 23.645521 2000 7.8942467
129000 23.89965 2000 7.4794776
130000 24.153195 2000 7.3635341
131000 24.406239 2000 7.5757743
132000 24.66016 2000 7.7047492
133000 24.914093 2000 8.0142133
134000 25.173429 2000 8.1716714
135000 25.433318 2000 7.7803343
136000 25.692997 2000 6.3545482
137000 25.947787 2000 6.313769
138000 26.200427 2000 6.4948596
139000 26.452514 2000 6.6183259
140000 26.714963 2000 6.7922281
141000 26.968235 2000 7.0752448
142000 27.220962 2000 7.2328717
143000 27.474819 2000 7.626453
144000 27.728029 2000 7.4576787
145000 27.981958 2000 7.124435
146000 28.236591 2000 7.2581589
147000 28.489842 2000 7.0622049
148000 28.744432 2000 7.1672801
149000 28.998739 2000 7.3248363
150000 29.253511 2000 7.0092266
151000 29.50567 2000 6.8124438
152000 29.759836 2000 6.9808705
153000 30.015359 2000 7.1516731
154000 30.275488 2000 6.6245443
155000 30.533407 2000 5.5867165
156000 30.788683 2000 5.318949
157000 31.043126 2000 5.1195805
158000 31.297011 2000 5.2045485
159000 31.551327 2000 5.24992
160000 31.807728 2000 5.3270577
161000 32.061371 2000 4.995281
162000 32.315467 2000 5.0755874
163000 32.57628 2000 5.0788135
164000 32.83119 2000 4.5917317
165000 33.085634 2000 4.6255452
166000 33.344148 2000 4.2563299
167000 33.599342 2000 3.3808566
168000 33.853488 2000 3.218931
169000 34.121464 2000 3.0839289
170000 34.378727 2000 3.0358838
Loop time of 34.3788 on 4 procs for 150000 steps with 2000 atoms
98.5% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 6.5861 | 10.058 | 12.152 | 68.4 | 29.26
Neigh | 0.17612 | 0.25274 | 0.30005 | 9.2 | 0.74
Comm | 1.5024 | 2.6626 | 3.4174 | 44.9 | 7.74
Output | 0.006542 | 0.019532 | 0.046425 | 11.5 | 0.06
Modify | 11.945 | 14.674 | 16.29 | 42.7 | 42.68
Other | | 6.711 | | | 19.52
Nlocal: 500 ave 508 max 489 min
Histogram: 1 0 0 1 0 0 0 0 0 2
Nghost: 446.75 ave 708 max 191 min
Histogram: 1 0 0 1 0 1 0 0 0 1
Neighs: 4498 ave 5441 max 3786 min
Histogram: 1 1 0 0 0 0 1 0 0 1
Total # of neighbors = 17992
Ave neighs/atom = 8.996
Neighbor list builds = 403
Dangerous builds = 0
# remove "plug" - need to redefine cylinder region & union
region cylreg delete
region hopreg delete
region cylreg cylinder z ${xc} ${yc} ${radconelo} ${zcyllo} ${zconelo} side in units box open 1 open 2 #Bottom & top are open
region cylreg cylinder z 25 ${yc} ${radconelo} ${zcyllo} ${zconelo} side in units box open 1 open 2
region cylreg cylinder z 25 25 ${radconelo} ${zcyllo} ${zconelo} side in units box open 1 open 2
region cylreg cylinder z 25 25 2 ${zcyllo} ${zconelo} side in units box open 1 open 2
region cylreg cylinder z 25 25 2 0 ${zconelo} side in units box open 1 open 2
region cylreg cylinder z 25 25 2 0 10 side in units box open 1 open 2
region hopreg union 2 cylreg conereg
unfix hopper3
fix hopper3 all wall/gran/region hertz/history ${kn} ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg
fix hopper3 all wall/gran/region hertz/history 72592.5925925926 ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg
fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg
fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 903.503751814138 ${gamma_t} ${coeffFric} 1 region hopreg
fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 ${coeffFric} 1 region hopreg
fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 0.5 1 region hopreg
run 100000
Per MPI rank memory allocation (min/avg/max) = 13.68 | 15.35 | 16.59 Mbytes
Step CPU Atoms KinEng
170000 0 2000 3.0358838
171000 0.25455499 2000 3.7725185
172000 0.50768304 2000 4.727285
173000 0.76122355 2000 5.9840449
174000 1.0141416 2000 8.0335022
175000 1.2750733 2000 10.177259
176000 1.5277736 2000 13.655163
177000 1.7810826 2000 17.987975
178000 2.0348532 2000 23.266471
179000 2.2915859 2000 29.266364
180000 2.547174 2000 35.84089
181000 2.8009758 2000 43.130989
182000 3.0531759 2000 51.177142
183000 3.3130636 2000 60.031831
184000 3.5651338 2000 69.52374
185000 3.8185399 2000 79.941907
186000 4.070199 2000 91.195382
187000 4.3204038 2000 102.1696
188000 4.5699775 2000 112.73657
189000 4.8184452 2000 123.57252
190000 5.0653601 2000 135.59942
191000 5.3119307 2000 147.37757
192000 5.5574484 2000 159.12931
193000 5.8029084 2000 170.90271
194000 6.0463562 2000 185.71189
195000 6.2883332 2000 201.83733
196000 6.5281694 2000 218.30785
197000 6.7682493 2000 236.05694
198000 7.0084231 2000 255.23099
199000 7.2519951 2000 273.94566
200000 7.5010133 2000 293.91107
201000 7.7396591 2000 316.52142
202000 7.9784184 2000 340.91391
203000 8.224021 2000 364.81801
204000 8.4597676 2000 390.06478
205000 8.6934731 2000 415.90918
206000 8.9342225 2000 441.0995
207000 9.1714027 2000 467.40314
208000 9.4081488 2000 494.93631
209000 9.6457636 2000 524.70539
210000 9.8831718 2000 556.52058
211000 10.118018 2000 589.36821
212000 10.3541 2000 622.6887
213000 10.587226 2000 657.05888
214000 10.820744 2000 691.14292
215000 11.055785 2000 726.94959
216000 11.298702 2000 762.92802
217000 11.534793 2000 801.23648
218000 11.769849 2000 841.1559
219000 12.000917 2000 882.4342
220000 12.232812 2000 924.8466
221000 12.461166 2000 968.86229
222000 12.698451 2000 1013.1381
223000 12.930287 2000 1058.2988
224000 13.172862 2000 1105.2911
225000 13.405001 2000 1152.8617
226000 13.633187 1999 1197.6777
227000 13.857126 1998 1243.1211
228000 14.079622 1992 1262.1402
229000 14.303362 1987 1281.9162
230000 14.530392 1973 1264.0674
231000 14.756486 1964 1277.8347
232000 14.984495 1953 1266.7926
233000 15.213102 1940 1244.0038
234000 15.441666 1925 1206.4472
235000 15.667547 1914 1193.33
236000 15.895047 1901 1160.4096
237000 16.120833 1890 1141.6816
238000 16.346628 1883 1149.1584
239000 16.573303 1877 1141.7514
240000 16.801035 1871 1146.8662
241000 17.024775 1866 1152.561
242000 17.248651 1858 1148.2529
243000 17.47241 1847 1114.7239
244000 17.70222 1832 1070.9996
245000 17.926477 1824 1066.7549
246000 18.157588 1813 1027.1865
247000 18.378868 1804 1011.5024
248000 18.599988 1797 993.10451
249000 18.819007 1787 951.89778
250000 19.044634 1777 926.30475
251000 19.254408 1764 875.07091
252000 19.465788 1755 824.89358
253000 19.676327 1742 742.51957
254000 19.887648 1731 708.30958
255000 20.094912 1722 690.09761
256000 20.299963 1713 638.00218
257000 20.506153 1705 596.86839
258000 20.713994 1701 583.71937
259000 20.919755 1691 549.0049
260000 21.123122 1688 549.4278
261000 21.332215 1684 535.35719
262000 21.533673 1682 546.74031
263000 21.737042 1678 532.69324
264000 21.941306 1676 537.89254
265000 22.15135 1676 559.50898
266000 22.358371 1670 540.21452
267000 22.563236 1668 557.19857
268000 22.764648 1665 569.52869
269000 22.96391 1658 543.77057
270000 23.172415 1656 550.23716
Loop time of 23.1725 on 4 procs for 100000 steps with 1656 atoms
98.5% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 3.3849 | 7.3002 | 10.192 | 91.3 | 31.50
Neigh | 0.14271 | 0.16781 | 0.19054 | 4.5 | 0.72
Comm | 1.086 | 1.9721 | 2.6157 | 42.7 | 8.51
Output | 0.0018437 | 0.013918 | 0.041359 | 13.5 | 0.06
Modify | 8.6598 | 9.3198 | 9.8874 | 16.6 | 40.22
Other | | 4.399 | | | 18.98
Nlocal: 414 ave 454 max 385 min
Histogram: 2 0 0 0 0 0 1 0 0 1
Nghost: 395.25 ave 645 max 157 min
Histogram: 1 0 0 1 0 1 0 0 0 1
Neighs: 3498.5 ave 4524 max 2034 min
Histogram: 1 0 0 0 1 0 0 0 0 2
Total # of neighbors = 13994
Ave neighs/atom = 8.45048
Neighbor list builds = 240
Dangerous builds = 0
Total wall time: 0:01:02

602
examples/granregion/log.27Nov18.granregion.mixer.g++.1 Normal file
View File

@ -0,0 +1,602 @@
LAMMPS (27 Nov 2018)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87)
using 1 OpenMP thread(s) per MPI task
variable name string mixer
thermo_modify flush yes
variable seed equal 14314
###############################################
# Particle parameters
################################################
variable rlo equal 0.3
variable rhi equal 0.6
variable dlo equal 2.0*${rlo}
variable dlo equal 2.0*0.3
variable dhi equal 2.0*${rhi}
variable dhi equal 2.0*0.6
variable skin equal ${rhi}
variable skin equal 0.6
variable coeffRes equal 0.1
variable coeffFric equal 0.5
variable kn equal 10^5
variable kt equal 0.2*${kn}
variable kt equal 0.2*100000
variable gravity equal 1.0
variable density equal 1.0
variable min_mass equal ${density}*4.0/3.0*PI*${rlo}*${rlo}*${rlo}
variable min_mass equal 1*4.0/3.0*PI*${rlo}*${rlo}*${rlo}
variable min_mass equal 1*4.0/3.0*PI*0.3*${rlo}*${rlo}
variable min_mass equal 1*4.0/3.0*PI*0.3*0.3*${rlo}
variable min_mass equal 1*4.0/3.0*PI*0.3*0.3*0.3
variable a equal (-2.0*log(${coeffRes})/PI)^2
variable a equal (-2.0*log(0.1)/PI)^2
variable gamma_n equal sqrt($a*2*${kn}/${min_mass}/(1+0.25*$a))
variable gamma_n equal sqrt(0.405284734569351*2*${kn}/${min_mass}/(1+0.25*$a))
variable gamma_n equal sqrt(0.405284734569351*2*100000/${min_mass}/(1+0.25*$a))
variable gamma_n equal sqrt(0.405284734569351*2*100000/0.113097335529233/(1+0.25*$a))
variable gamma_n equal sqrt(0.405284734569351*2*100000/0.113097335529233/(1+0.25*0.405284734569351))
variable gamma_t equal ${gamma_n}*0.5
variable gamma_t equal 806.699778405191*0.5
variable tcol equal PI/sqrt(2*${kn}/${min_mass}-${gamma_n}/4.0)
variable tcol equal PI/sqrt(2*100000/${min_mass}-${gamma_n}/4.0)
variable tcol equal PI/sqrt(2*100000/0.113097335529233-${gamma_n}/4.0)
variable tcol equal PI/sqrt(2*100000/0.113097335529233-806.699778405191/4.0)
variable dt equal ${tcol}*0.02
variable dt equal 0.00236257621510454*0.02
timestep ${dt}
timestep 4.72515243020908e-05
###############################################
variable dumpfreq equal 1000
variable logfreq equal 1000
newton on
atom_style sphere
boundary p p f
region boxreg block 0 20 0 20 0 20
create_box 1 boxreg
Created orthogonal box = (0 0 0) to (20 20 20)
1 by 1 by 1 MPI processor grid
pair_style gran/hertz/history ${kn} ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1
pair_style gran/hertz/history 100000 ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1
pair_style gran/hertz/history 100000 20000 ${gamma_n} ${gamma_t} ${coeffFric} 1
pair_style gran/hertz/history 100000 20000 806.699778405191 ${gamma_t} ${coeffFric} 1
pair_style gran/hertz/history 100000 20000 806.699778405191 403.349889202595 ${coeffFric} 1
pair_style gran/hertz/history 100000 20000 806.699778405191 403.349889202595 0.5 1
pair_coeff * *
neighbor ${skin} bin
neighbor 0.6 bin
thermo ${logfreq}
thermo 1000
comm_style brick
comm_modify mode multi group all vel yes
balance 1.1 shift xyz 20 1.1
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 0
ghost atom cutoff = 0
binsize = 20, bins = 1 1 1
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair gran/hertz/history, perpetual
attributes: half, newton on, size, history
pair build: half/size/bin/newton
stencil: half/bin/3d/newton
bin: standard
fix bal all balance 10000 1.1 shift xyz 20 1.01
####################### Options specific to pouring #########################
region insreg cylinder z 10 10 8 10 18 side in units box
region cylreg cylinder z 10 10 10 0 20 side in units box
variable theta equal (step/400000)*2*PI
region b1 block 2 18 9 11 0 4 side out rotate v_theta 10 10 0 0 0 1 units box
region b2 block 9 11 2 18 0 3.99999 side out rotate v_theta 10 10 0 0 0 1 units box
region mixer intersect 3 cylreg b1 b2 side in
fix grav all gravity ${gravity} vector 0 0 -1
fix grav all gravity 1 vector 0 0 -1
fix 1 all nve/sphere
fix mixwall all wall/gran/region hertz/history ${kn} ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region mixer
fix mixwall all wall/gran/region hertz/history 100000 ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region mixer
fix mixwall all wall/gran/region hertz/history 100000 20000 ${gamma_n} ${gamma_t} ${coeffFric} 1 region mixer
fix mixwall all wall/gran/region hertz/history 100000 20000 806.699778405191 ${gamma_t} ${coeffFric} 1 region mixer
fix mixwall all wall/gran/region hertz/history 100000 20000 806.699778405191 403.349889202595 ${coeffFric} 1 region mixer
fix mixwall all wall/gran/region hertz/history 100000 20000 806.699778405191 403.349889202595 0.5 1 region mixer
fix ins all pour 1000 1 42424 region insreg diam range ${dlo} ${dhi} dens ${density} ${density}
fix ins all pour 1000 1 42424 region insreg diam range 0.6 ${dhi} dens ${density} ${density}
fix ins all pour 1000 1 42424 region insreg diam range 0.6 1.2 dens ${density} ${density}
fix ins all pour 1000 1 42424 region insreg diam range 0.6 1.2 dens 1 ${density}
fix ins all pour 1000 1 42424 region insreg diam range 0.6 1.2 dens 1 1
Particle insertion: 444 every 84653 steps, 1000 by step 169307
#dump 1 all custom ${dumpfreq} ${name}_pour.dump # id type mass diameter x y z
#dump 2 all image 4000 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 zoom 1.5 # box no 0.0 axes no 0.0 0.0
#dump_modify 2 pad 6
thermo_style custom step cpu atoms ke v_theta
WARNING: New thermo_style command, previous thermo_modify settings will be lost (src/output.cpp:705)
thermo_modify flush yes lost warn
run 200000
Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes
Step CPU Atoms KinEng v_theta
0 0 0 -0 0
1000 0.15327144 444 -0 0.015707963
2000 0.30070925 444 -0 0.031415927
3000 0.44653535 444 -0 0.04712389
4000 0.59226131 444 -0 0.062831853
5000 0.73794818 444 -0 0.078539816
6000 0.88327622 444 -0 0.09424778
7000 1.0286083 444 -0 0.10995574
8000 1.1740625 444 -0 0.12566371
9000 1.3224797 444 -0 0.14137167
10000 1.4717772 444 -0 0.15707963
11000 1.6204555 444 -0 0.1727876
12000 1.7690799 444 -0 0.18849556
13000 1.918304 444 -0 0.20420352
14000 2.0670426 444 -0 0.21991149
15000 2.2157068 444 -0 0.23561945
16000 2.3642888 444 -0 0.25132741
17000 2.5129776 444 -0 0.26703538
18000 2.6614521 444 -0 0.28274334
19000 2.8100598 444 -0 0.2984513
20000 2.9591351 444 -0 0.31415927
21000 3.1073661 444 -0 0.32986723
22000 3.2557554 444 -0 0.34557519
23000 3.4041324 444 -0 0.36128316
24000 3.5526814 444 -0 0.37699112
25000 3.700824 444 -0 0.39269908
26000 3.8496137 444 -0 0.40840704
27000 3.9986103 444 -0 0.42411501
28000 4.1475384 444 -0 0.43982297
29000 4.2963772 444 -0 0.45553093
30000 4.4454341 444 -0 0.4712389
31000 4.5942066 444 -0 0.48694686
32000 4.7434044 444 -0 0.50265482
33000 4.893549 444 -0 0.51836279
34000 5.0427935 444 -0 0.53407075
35000 5.1920972 444 -0 0.54977871
36000 5.3411844 444 -0 0.56548668
37000 5.4904606 444 -0 0.58119464
38000 5.6397707 444 -0 0.5969026
39000 5.7900345 444 -0 0.61261057
40000 5.9405882 444 -0 0.62831853
41000 6.089345 444 -0 0.64402649
42000 6.2388933 444 -0 0.65973446
43000 6.3888056 444 -0 0.67544242
44000 6.5379841 444 -0 0.69115038
45000 6.6875141 444 -0 0.70685835
46000 6.8370855 444 -0 0.72256631
47000 6.9866009 444 -0 0.73827427
48000 7.1364653 444 -0 0.75398224
49000 7.2859883 444 -0 0.7696902
50000 7.4368248 444 -0 0.78539816
51000 7.5870779 444 -0 0.80110613
52000 7.7370813 444 -0 0.81681409
53000 7.8879561 444 -0 0.83252205
54000 8.0383027 444 -0 0.84823002
55000 8.1916294 444 -0 0.86393798
56000 8.3458471 444 -0 0.87964594
57000 8.5010631 444 -0 0.89535391
58000 8.6560545 444 -0 0.91106187
59000 8.8110209 444 -0 0.92676983
60000 8.9674675 444 -0 0.9424778
61000 9.1231239 444 -0 0.95818576
62000 9.2785382 444 -0 0.97389372
63000 9.4343674 444 -0 0.98960169
64000 9.5911541 444 -0 1.0053096
65000 9.7477772 444 -0 1.0210176
66000 9.9050307 444 -0 1.0367256
67000 10.063978 444 -0 1.0524335
68000 10.221835 444 -0 1.0681415
69000 10.37944 444 -0 1.0838495
70000 10.537409 444 -0 1.0995574
71000 10.695649 444 -0 1.1152654
72000 10.85453 444 -0 1.1309734
73000 11.013438 444 -0 1.1466813
74000 11.172689 444 -0 1.1623893
75000 11.332172 444 -0 1.1780972
76000 11.492824 444 -0 1.1938052
77000 11.653915 444 -0 1.2095132
78000 11.815798 444 -0 1.2252211
79000 11.97868 444 -0 1.2409291
80000 12.141392 444 -0 1.2566371
81000 12.30536 444 -0 1.272345
82000 12.468797 444 -0 1.288053
83000 12.633028 444 -0 1.303761
84000 12.797936 444 -0 1.3194689
85000 13.019726 888 -0 1.3351769
86000 13.333436 888 -0 1.3508848
87000 13.648179 888 -0 1.3665928
88000 13.962435 888 -0 1.3823008
89000 14.276158 888 -0 1.3980087
90000 14.590669 888 -0 1.4137167
91000 14.904268 888 -0 1.4294247
92000 15.216788 888 -0 1.4451326
93000 15.529868 888 -0 1.4608406
94000 15.843157 888 -0 1.4765485
95000 16.156564 888 -0 1.4922565
96000 16.469569 888 -0 1.5079645
97000 16.784048 888 -0 1.5236724
98000 17.100451 888 -0 1.5393804
99000 17.416338 888 -0 1.5550884
100000 17.733482 888 -0 1.5707963
101000 18.052522 888 -0 1.5865043
102000 18.371428 888 -0 1.6022123
103000 18.690222 888 -0 1.6179202
104000 19.009665 888 -0 1.6336282
105000 19.328189 888 -0 1.6493361
106000 19.647804 888 -0 1.6650441
107000 19.96805 888 -0 1.6807521
108000 20.286857 888 -0 1.69646
109000 20.607965 888 -0 1.712168
110000 20.931749 888 -0 1.727876
111000 21.251903 888 -0 1.7435839
112000 21.572158 888 -0 1.7592919
113000 21.892612 888 -0 1.7749998
114000 22.214408 888 -0 1.7907078
115000 22.535498 888 -0 1.8064158
116000 22.856752 888 -0 1.8221237
117000 23.178885 888 -0 1.8378317
118000 23.501127 888 -0 1.8535397
119000 23.8241 888 -0 1.8692476
120000 24.147258 888 -0 1.8849556
121000 24.472969 888 -0 1.9006636
122000 24.799108 888 -0 1.9163715
123000 25.125275 888 -0 1.9320795
124000 25.453866 888 -0 1.9477874
125000 25.784766 888 -0 1.9634954
126000 26.117013 888 -0 1.9792034
127000 26.448734 888 -0 1.9949113
128000 26.780032 888 -0 2.0106193
129000 27.113678 888 -0 2.0263273
130000 27.450001 888 -0 2.0420352
131000 27.782047 888 -0 2.0577432
132000 28.114287 888 -0 2.0734512
133000 28.446648 888 -0 2.0891591
134000 28.780438 888 -0 2.1048671
135000 29.116443 888 -0 2.120575
136000 29.451848 888 -0 2.136283
137000 29.787778 888 -0 2.151991
138000 30.12804 888 -0 2.1676989
139000 30.46814 888 -0 2.1834069
140000 30.808946 888 -0 2.1991149
141000 31.147584 888 -0 2.2148228
142000 31.486475 888 -0 2.2305308
143000 31.826754 888 -0 2.2462387
144000 32.165796 888 -0 2.2619467
145000 32.506074 888 -0 2.2776547
146000 32.847604 888 -0 2.2933626
147000 33.188988 888 -0 2.3090706
148000 33.532869 888 -0 2.3247786
149000 33.876629 888 -0 2.3404865
150000 34.221172 888 -0 2.3561945
151000 34.562559 888 -0 2.3719025
152000 34.904679 888 -0 2.3876104
153000 35.247727 888 -0 2.4033184
154000 35.591228 888 -0 2.4190263
155000 35.949192 888 -0 2.4347343
156000 36.320157 888 -0 2.4504423
157000 36.693571 888 -0 2.4661502
158000 37.069463 888 -0 2.4818582
159000 37.44221 888 -0 2.4975662
160000 37.81863 888 -0 2.5132741
161000 38.195121 888 -0 2.5289821
162000 38.573424 888 -0 2.54469
163000 38.950044 888 -0 2.560398
164000 39.331977 888 -0 2.576106
165000 39.714367 888 -0 2.5918139
166000 40.097099 888 -0 2.6075219
167000 40.477443 888 -0 2.6232299
168000 40.860404 888 -0 2.6389378
169000 41.244357 888 -0 2.6546458
170000 41.658126 1000 -0 2.6703538
171000 42.082517 1000 -0 2.6860617
172000 42.507502 1000 -0 2.7017697
173000 42.93363 1000 -0 2.7174776
174000 43.361133 1000 -0 2.7331856
175000 43.792381 1000 -0 2.7488936
176000 44.223827 1000 -0 2.7646015
177000 44.656581 1000 -0 2.7803095
178000 45.087615 1000 -0 2.7960175
179000 45.521129 1000 -0 2.8117254
180000 45.957808 1000 -0 2.8274334
181000 46.391451 1000 -0 2.8431414
182000 46.825486 1000 -0 2.8588493
183000 47.26091 1000 -0 2.8745573
184000 47.694263 1000 -0 2.8902652
185000 48.123312 1000 -0 2.9059732
186000 48.554081 1000 -0 2.9216812
187000 48.982617 1000 -0 2.9373891
188000 49.414355 1000 -0 2.9530971
189000 49.84753 1000 -0 2.9688051
190000 50.284462 1000 -0 2.984513
191000 50.71899 1000 -0 3.000221
192000 51.157278 1000 -0 3.0159289
193000 51.586171 1000 -0 3.0316369
194000 52.011691 1000 -0 3.0473449
195000 52.437732 1000 -0 3.0630528
196000 52.863703 1000 -0 3.0787608
197000 53.290403 1000 -0 3.0944688
198000 53.7191 1000 -0 3.1101767
199000 54.147195 1000 -0 3.1258847
200000 54.575967 1000 -0 3.1415927
Loop time of 54.576 on 1 procs for 200000 steps with 1000 atoms
Performance: 14960.907 tau/day, 3664.615 timesteps/s
98.9% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 3.7989 | 3.7989 | 3.7989 | 0.0 | 6.96
Neigh | 0.067629 | 0.067629 | 0.067629 | 0.0 | 0.12
Comm | 0.63734 | 0.63734 | 0.63734 | 0.0 | 1.17
Output | 0.0049303 | 0.0049303 | 0.0049303 | 0.0 | 0.01
Modify | 49.1 | 49.1 | 49.1 | 0.0 | 89.97
Other | | 0.9668 | | | 1.77
Nlocal: 1000 ave 1000 max 1000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 196 ave 196 max 196 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 3910 ave 3910 max 3910 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 3910
Ave neighs/atom = 3.91
Neighbor list builds = 219
Dangerous builds = 0
unfix ins
run 200000
Per MPI rank memory allocation (min/avg/max) = 12.65 | 12.65 | 12.65 Mbytes
Step CPU Atoms KinEng v_theta
200000 0 1000 0.93873133 3.1415927
201000 0.4261198 1000 0.93239566 3.1573006
202000 0.84928846 1000 0.90333835 3.1730086
203000 1.2720087 1000 0.89351493 3.1887165
204000 1.6929317 1000 0.87648478 3.2044245
205000 2.114043 1000 0.86818482 3.2201325
206000 2.5357664 1000 0.86033251 3.2358404
207000 2.9579847 1000 0.85442625 3.2515484
208000 3.3812878 1000 0.8517451 3.2672564
209000 3.8124611 1000 0.84406987 3.2829643
210000 4.2440236 1000 0.83964642 3.2986723
211000 4.6781921 1000 0.82994066 3.3143802
212000 5.1116509 1000 0.82908369 3.3300882
213000 5.5468135 1000 0.83115482 3.3457962
214000 5.9802556 1000 0.82680518 3.3615041
215000 6.4107294 1000 0.8223909 3.3772121
216000 6.8419023 1000 0.81872537 3.3929201
217000 7.2763367 1000 0.82446065 3.408628
218000 7.7160695 1000 0.82278874 3.424336
219000 8.1540956 1000 0.83017397 3.440044
220000 8.5917952 1000 0.82232305 3.4557519
221000 9.0296218 1000 0.82584132 3.4714599
222000 9.4719794 1000 0.82143909 3.4871678
223000 9.9180939 1000 0.82925587 3.5028758
224000 10.361852 1000 0.84546265 3.5185838
225000 10.803539 1000 0.84436452 3.5342917
226000 11.248456 1000 0.84849375 3.5499997
227000 11.695092 1000 0.8409057 3.5657077
228000 12.136044 1000 0.83139305 3.5814156
229000 12.579807 1000 0.83098473 3.5971236
230000 13.02219 1000 0.81335147 3.6128316
231000 13.463863 1000 0.78946649 3.6285395
232000 13.906293 1000 0.78807613 3.6442475
233000 14.348807 1000 0.79086655 3.6599554
234000 14.793175 1000 0.79358862 3.6756634
235000 15.238316 1000 0.79444252 3.6913714
236000 15.683342 1000 0.79392156 3.7070793
237000 16.12611 1000 0.80416034 3.7227873
238000 16.5711 1000 0.80365093 3.7384953
239000 17.014355 1000 0.80860323 3.7542032
240000 17.454467 1000 0.80245788 3.7699112
241000 17.89162 1000 0.79602568 3.7856191
242000 18.330859 1000 0.79023692 3.8013271
243000 18.769301 1000 0.79066782 3.8170351
244000 19.211293 1000 0.77671368 3.832743
245000 19.651443 1000 0.77121874 3.848451
246000 20.092102 1000 0.74658977 3.864159
247000 20.532732 1000 0.73825017 3.8798669
248000 20.975646 1000 0.7187986 3.8955749
249000 21.418807 1000 0.71707058 3.9112829
250000 21.862497 1000 0.72983635 3.9269908
251000 22.311832 1000 0.7355358 3.9426988
252000 22.75883 1000 0.74427811 3.9584067
253000 23.203455 1000 0.74968093 3.9741147
254000 23.651472 1000 0.75350303 3.9898227
255000 24.102152 1000 0.75617916 4.0055306
256000 24.554236 1000 0.74949839 4.0212386
257000 25.008718 1000 0.73534118 4.0369466
258000 25.461913 1000 0.73761942 4.0526545
259000 25.916674 1000 0.75485851 4.0683625
260000 26.373941 1000 0.77147511 4.0840704
261000 26.832072 1000 0.76658917 4.0997784
262000 27.28741 1000 0.76441563 4.1154864
263000 27.742157 1000 0.74449444 4.1311943
264000 28.192718 1000 0.7403314 4.1469023
265000 28.642541 1000 0.74262656 4.1626103
266000 29.09406 1000 0.74117022 4.1783182
267000 29.547747 1000 0.73877643 4.1940262
268000 29.998243 1000 0.75062626 4.2097342
269000 30.449751 1000 0.74649396 4.2254421
270000 30.901232 1000 0.75371324 4.2411501
271000 31.354755 1000 0.75254842 4.256858
272000 31.810717 1000 0.74245946 4.272566
273000 32.265754 1000 0.73056023 4.288274
274000 32.719719 1000 0.72004393 4.3039819
275000 33.173929 1000 0.70665742 4.3196899
276000 33.628581 1000 0.69417262 4.3353979
277000 34.080936 1000 0.67343474 4.3511058
278000 34.532053 1000 0.66922758 4.3668138
279000 34.985569 1000 0.66239909 4.3825218
280000 35.443496 1000 0.66406486 4.3982297
281000 35.901536 1000 0.67123654 4.4139377
282000 36.357765 1000 0.67660885 4.4296456
283000 36.811956 1000 0.6809288 4.4453536
284000 37.266937 1000 0.69561154 4.4610616
285000 37.720866 1000 0.70874512 4.4767695
286000 38.177032 1000 0.72957833 4.4924775
287000 38.633109 1000 0.72891066 4.5081855
288000 39.086933 1000 0.72673285 4.5238934
289000 39.538699 1000 0.72583062 4.5396014
290000 39.991294 1000 0.7209406 4.5553093
291000 40.437987 1000 0.70642559 4.5710173
292000 40.885753 1000 0.69074151 4.5867253
293000 41.326601 1000 0.68041469 4.6024332
294000 41.763719 1000 0.6712034 4.6181412
295000 42.198532 1000 0.66140336 4.6338492
296000 42.635139 1000 0.65458145 4.6495571
297000 43.071132 1000 0.63884999 4.6652651
298000 43.507309 1000 0.63182296 4.6809731
299000 43.943936 1000 0.6324286 4.696681
300000 44.383148 1000 0.62640427 4.712389
301000 44.819379 1000 0.62138494 4.7280969
302000 45.260834 1000 0.62902694 4.7438049
303000 45.705719 1000 0.63308052 4.7595129
304000 46.14622 1000 0.63266845 4.7752208
305000 46.586693 1000 0.63464534 4.7909288
306000 47.028768 1000 0.62941378 4.8066368
307000 47.470183 1000 0.62801025 4.8223447
308000 47.914518 1000 0.62291875 4.8380527
309000 48.365654 1000 0.62529494 4.8537606
310000 48.817185 1000 0.62504442 4.8694686
311000 49.269423 1000 0.63074915 4.8851766
312000 49.722869 1000 0.64292914 4.9008845
313000 50.175859 1000 0.65319818 4.9165925
314000 50.630132 1000 0.66755513 4.9323005
315000 51.084836 1000 0.67585436 4.9480084
316000 51.539391 1000 0.67676226 4.9637164
317000 51.995233 1000 0.67394312 4.9794244
318000 52.453581 1000 0.67299959 4.9951323
319000 52.906322 1000 0.68074615 5.0108403
320000 53.362206 1000 0.67696004 5.0265482
321000 53.813824 1000 0.67899008 5.0422562
322000 54.264433 1000 0.67901671 5.0579642
323000 54.715627 1000 0.67620354 5.0736721
324000 55.168 1000 0.67165541 5.0893801
325000 55.620891 1000 0.67820953 5.1050881
326000 56.073685 1000 0.67490808 5.120796
327000 56.526012 1000 0.67238149 5.136504
328000 56.977525 1000 0.66885914 5.152212
329000 57.431088 1000 0.66876389 5.1679199
330000 57.886694 1000 0.66879597 5.1836279
331000 58.338381 1000 0.66577546 5.1993358
332000 58.791084 1000 0.6602875 5.2150438
333000 59.242965 1000 0.65879422 5.2307518
334000 59.698559 1000 0.6581474 5.2464597
335000 60.153261 1000 0.6521249 5.2621677
336000 60.605605 1000 0.63371979 5.2778757
337000 61.059824 1000 0.62373279 5.2935836
338000 61.510606 1000 0.6212013 5.3092916
339000 61.962049 1000 0.62303395 5.3249995
340000 62.413564 1000 0.63183785 5.3407075
341000 62.86366 1000 0.64387158 5.3564155
342000 63.317623 1000 0.65045982 5.3721234
343000 63.772034 1000 0.65401192 5.3878314
344000 64.225206 1000 0.65181077 5.4035394
345000 64.681317 1000 0.64098248 5.4192473
346000 65.136483 1000 0.63163559 5.4349553
347000 65.588996 1000 0.64182161 5.4506633
348000 66.042215 1000 0.65528889 5.4663712
349000 66.501687 1000 0.66603277 5.4820792
350000 66.960896 1000 0.67362185 5.4977871
351000 67.417316 1000 0.68867905 5.5134951
352000 67.876742 1000 0.6907547 5.5292031
353000 68.336836 1000 0.69043981 5.544911
354000 68.797396 1000 0.68676964 5.560619
355000 69.255062 1000 0.68019369 5.576327
356000 69.711663 1000 0.66189875 5.5920349
357000 70.172728 1000 0.65275709 5.6077429
358000 70.632655 1000 0.64560617 5.6234508
359000 71.091165 1000 0.63865266 5.6391588
360000 71.548341 1000 0.6366388 5.6548668
361000 72.006137 1000 0.63619567 5.6705747
362000 72.466621 1000 0.63986167 5.6862827
363000 72.928505 1000 0.656198 5.7019907
364000 73.391876 1000 0.66522563 5.7176986
365000 73.852366 1000 0.67330205 5.7334066
366000 74.317924 1000 0.67997811 5.7491146
367000 74.781431 1000 0.67734915 5.7648225
368000 75.24363 1000 0.66811078 5.7805305
369000 75.704319 1000 0.67232161 5.7962384
370000 76.165294 1000 0.67262944 5.8119464
371000 76.624971 1000 0.68614241 5.8276544
372000 77.085918 1000 0.70293842 5.8433623
373000 77.544679 1000 0.71889856 5.8590703
374000 78.007103 1000 0.7170296 5.8747783
375000 78.468913 1000 0.71258031 5.8904862
376000 78.93354 1000 0.70758873 5.9061942
377000 79.39396 1000 0.69486822 5.9219022
378000 79.850685 1000 0.68311194 5.9376101
379000 80.307228 1000 0.67317549 5.9533181
380000 80.767418 1000 0.67691049 5.969026
381000 81.227579 1000 0.69231691 5.984734
382000 81.686924 1000 0.69998609 6.000442
383000 82.145783 1000 0.69328258 6.0161499
384000 82.604827 1000 0.69903908 6.0318579
385000 83.056443 1000 0.69455744 6.0475659
386000 83.507131 1000 0.68865933 6.0632738
387000 83.95695 1000 0.68630439 6.0789818
388000 84.404079 1000 0.6800564 6.0946897
389000 84.851053 1000 0.66747339 6.1103977
390000 85.298614 1000 0.65695883 6.1261057
391000 85.744507 1000 0.65659359 6.1418136
392000 86.191348 1000 0.65933663 6.1575216
393000 86.632782 1000 0.65170236 6.1732296
394000 87.074105 1000 0.65631817 6.1889375
395000 87.5177 1000 0.66205838 6.2046455
396000 87.963111 1000 0.65512694 6.2203535
397000 88.408348 1000 0.65266011 6.2360614
398000 88.854042 1000 0.64593806 6.2517694
399000 89.298754 1000 0.64940473 6.2674773
400000 89.745445 1000 0.66033435 6.2831853
Loop time of 89.7455 on 1 procs for 200000 steps with 1000 atoms
Performance: 9098.023 tau/day, 2228.525 timesteps/s
98.9% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 10.924 | 10.924 | 10.924 | 0.0 | 12.17
Neigh | 0.10266 | 0.10266 | 0.10266 | 0.0 | 0.11
Comm | 1.9424 | 1.9424 | 1.9424 | 0.0 | 2.16
Output | 0.0056458 | 0.0056458 | 0.0056458 | 0.0 | 0.01
Modify | 75.442 | 75.442 | 75.442 | 0.0 | 84.06
Other | | 1.329 | | | 1.48
Nlocal: 1000 ave 1000 max 1000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 272 ave 272 max 272 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 4933 ave 4933 max 4933 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 4933
Ave neighs/atom = 4.933
Neighbor list builds = 171
Dangerous builds = 0
Total wall time: 0:02:24

602
examples/granregion/log.27Nov18.granregion.mixer.g++.4 Normal file
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@ -0,0 +1,602 @@
LAMMPS (27 Nov 2018)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87)
using 1 OpenMP thread(s) per MPI task
variable name string mixer
thermo_modify flush yes
variable seed equal 14314
###############################################
# Particle parameters
################################################
variable rlo equal 0.3
variable rhi equal 0.6
variable dlo equal 2.0*${rlo}
variable dlo equal 2.0*0.3
variable dhi equal 2.0*${rhi}
variable dhi equal 2.0*0.6
variable skin equal ${rhi}
variable skin equal 0.6
variable coeffRes equal 0.1
variable coeffFric equal 0.5
variable kn equal 10^5
variable kt equal 0.2*${kn}
variable kt equal 0.2*100000
variable gravity equal 1.0
variable density equal 1.0
variable min_mass equal ${density}*4.0/3.0*PI*${rlo}*${rlo}*${rlo}
variable min_mass equal 1*4.0/3.0*PI*${rlo}*${rlo}*${rlo}
variable min_mass equal 1*4.0/3.0*PI*0.3*${rlo}*${rlo}
variable min_mass equal 1*4.0/3.0*PI*0.3*0.3*${rlo}
variable min_mass equal 1*4.0/3.0*PI*0.3*0.3*0.3
variable a equal (-2.0*log(${coeffRes})/PI)^2
variable a equal (-2.0*log(0.1)/PI)^2
variable gamma_n equal sqrt($a*2*${kn}/${min_mass}/(1+0.25*$a))
variable gamma_n equal sqrt(0.405284734569351*2*${kn}/${min_mass}/(1+0.25*$a))
variable gamma_n equal sqrt(0.405284734569351*2*100000/${min_mass}/(1+0.25*$a))
variable gamma_n equal sqrt(0.405284734569351*2*100000/0.113097335529233/(1+0.25*$a))
variable gamma_n equal sqrt(0.405284734569351*2*100000/0.113097335529233/(1+0.25*0.405284734569351))
variable gamma_t equal ${gamma_n}*0.5
variable gamma_t equal 806.699778405191*0.5
variable tcol equal PI/sqrt(2*${kn}/${min_mass}-${gamma_n}/4.0)
variable tcol equal PI/sqrt(2*100000/${min_mass}-${gamma_n}/4.0)
variable tcol equal PI/sqrt(2*100000/0.113097335529233-${gamma_n}/4.0)
variable tcol equal PI/sqrt(2*100000/0.113097335529233-806.699778405191/4.0)
variable dt equal ${tcol}*0.02
variable dt equal 0.00236257621510454*0.02
timestep ${dt}
timestep 4.72515243020908e-05
###############################################
variable dumpfreq equal 1000
variable logfreq equal 1000
newton on
atom_style sphere
boundary p p f
region boxreg block 0 20 0 20 0 20
create_box 1 boxreg
Created orthogonal box = (0 0 0) to (20 20 20)
1 by 2 by 2 MPI processor grid
pair_style gran/hertz/history ${kn} ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1
pair_style gran/hertz/history 100000 ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1
pair_style gran/hertz/history 100000 20000 ${gamma_n} ${gamma_t} ${coeffFric} 1
pair_style gran/hertz/history 100000 20000 806.699778405191 ${gamma_t} ${coeffFric} 1
pair_style gran/hertz/history 100000 20000 806.699778405191 403.349889202595 ${coeffFric} 1
pair_style gran/hertz/history 100000 20000 806.699778405191 403.349889202595 0.5 1
pair_coeff * *
neighbor ${skin} bin
neighbor 0.6 bin
thermo ${logfreq}
thermo 1000
comm_style brick
comm_modify mode multi group all vel yes
balance 1.1 shift xyz 20 1.1
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 0
ghost atom cutoff = 0
binsize = 20, bins = 1 1 1
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair gran/hertz/history, perpetual
attributes: half, newton on, size, history
pair build: half/size/bin/newton
stencil: half/bin/3d/newton
bin: standard
fix bal all balance 10000 1.1 shift xyz 20 1.01
####################### Options specific to pouring #########################
region insreg cylinder z 10 10 8 10 18 side in units box
region cylreg cylinder z 10 10 10 0 20 side in units box
variable theta equal (step/400000)*2*PI
region b1 block 2 18 9 11 0 4 side out rotate v_theta 10 10 0 0 0 1 units box
region b2 block 9 11 2 18 0 3.99999 side out rotate v_theta 10 10 0 0 0 1 units box
region mixer intersect 3 cylreg b1 b2 side in
fix grav all gravity ${gravity} vector 0 0 -1
fix grav all gravity 1 vector 0 0 -1
fix 1 all nve/sphere
fix mixwall all wall/gran/region hertz/history ${kn} ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region mixer
fix mixwall all wall/gran/region hertz/history 100000 ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region mixer
fix mixwall all wall/gran/region hertz/history 100000 20000 ${gamma_n} ${gamma_t} ${coeffFric} 1 region mixer
fix mixwall all wall/gran/region hertz/history 100000 20000 806.699778405191 ${gamma_t} ${coeffFric} 1 region mixer
fix mixwall all wall/gran/region hertz/history 100000 20000 806.699778405191 403.349889202595 ${coeffFric} 1 region mixer
fix mixwall all wall/gran/region hertz/history 100000 20000 806.699778405191 403.349889202595 0.5 1 region mixer
fix ins all pour 1000 1 42424 region insreg diam range ${dlo} ${dhi} dens ${density} ${density}
fix ins all pour 1000 1 42424 region insreg diam range 0.6 ${dhi} dens ${density} ${density}
fix ins all pour 1000 1 42424 region insreg diam range 0.6 1.2 dens ${density} ${density}
fix ins all pour 1000 1 42424 region insreg diam range 0.6 1.2 dens 1 ${density}
fix ins all pour 1000 1 42424 region insreg diam range 0.6 1.2 dens 1 1
Particle insertion: 444 every 84653 steps, 1000 by step 169307
#dump 1 all custom ${dumpfreq} ${name}_pour.dump # id type mass diameter x y z
#dump 2 all image 4000 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 zoom 1.5 # box no 0.0 axes no 0.0 0.0
#dump_modify 2 pad 6
thermo_style custom step cpu atoms ke v_theta
WARNING: New thermo_style command, previous thermo_modify settings will be lost (src/output.cpp:705)
thermo_modify flush yes lost warn
run 200000
Per MPI rank memory allocation (min/avg/max) = 5.817 | 5.817 | 5.817 Mbytes
Step CPU Atoms KinEng v_theta
0 0 0 -0 0
1000 0.096722603 444 -0 0.015707963
2000 0.18796778 444 -0 0.031415927
3000 0.27916241 444 -0 0.04712389
4000 0.37111688 444 -0 0.062831853
5000 0.46224833 444 -0 0.078539816
6000 0.55190682 444 -0 0.09424778
7000 0.64120579 444 -0 0.10995574
8000 0.73025131 444 -0 0.12566371
9000 0.82121348 444 -0 0.14137167
10000 0.91006637 444 -0 0.15707963
11000 0.97034311 444 -0 0.1727876
12000 1.030247 444 -0 0.18849556
13000 1.0894752 444 -0 0.20420352
14000 1.1483686 444 -0 0.21991149
15000 1.2138393 444 -0 0.23561945
16000 1.2744856 444 -0 0.25132741
17000 1.3361425 444 -0 0.26703538
18000 1.3998857 444 -0 0.28274334
19000 1.4625463 444 -0 0.2984513
20000 1.5255082 444 -0 0.31415927
21000 1.5845048 444 -0 0.32986723
22000 1.6437175 444 -0 0.34557519
23000 1.7022173 444 -0 0.36128316
24000 1.7614172 444 -0 0.37699112
25000 1.8209105 444 -0 0.39269908
26000 1.8818901 444 -0 0.40840704
27000 1.9439991 444 -0 0.42411501
28000 2.0067189 444 -0 0.43982297
29000 2.0697014 444 -0 0.45553093
30000 2.1327429 444 -0 0.4712389
31000 2.1904151 444 -0 0.48694686
32000 2.2478669 444 -0 0.50265482
33000 2.3062997 444 -0 0.51836279
34000 2.3723967 444 -0 0.53407075
35000 2.4331915 444 -0 0.54977871
36000 2.4937904 444 -0 0.56548668
37000 2.5550685 444 -0 0.58119464
38000 2.6170652 444 -0 0.5969026
39000 2.6789875 444 -0 0.61261057
40000 2.7414019 444 -0 0.62831853
41000 2.799027 444 -0 0.64402649
42000 2.8570235 444 -0 0.65973446
43000 2.9140713 444 -0 0.67544242
44000 2.9702985 444 -0 0.69115038
45000 3.0274565 444 -0 0.70685835
46000 3.0860338 444 -0 0.72256631
47000 3.1450455 444 -0 0.73827427
48000 3.2057948 444 -0 0.75398224
49000 3.267339 444 -0 0.7696902
50000 3.3300545 444 -0 0.78539816
51000 3.3942592 444 -0 0.80110613
52000 3.4522727 444 -0 0.81681409
53000 3.5117693 444 -0 0.83252205
54000 3.5717957 444 -0 0.84823002
55000 3.6338761 444 -0 0.86393798
56000 3.7006576 444 -0 0.87964594
57000 3.7648654 444 -0 0.89535391
58000 3.829128 444 -0 0.91106187
59000 3.8930187 444 -0 0.92676983
60000 3.9581499 444 -0 0.9424778
61000 4.0213017 444 -0 0.95818576
62000 4.0822632 444 -0 0.97389372
63000 4.1443422 444 -0 0.98960169
64000 4.2072315 444 -0 1.0053096
65000 4.2711387 444 -0 1.0210176
66000 4.3361402 444 -0 1.0367256
67000 4.4031398 444 -0 1.0524335
68000 4.4698064 444 -0 1.0681415
69000 4.5374978 444 -0 1.0838495
70000 4.6051283 444 -0 1.0995574
71000 4.6694169 444 -0 1.1152654
72000 4.7335079 444 -0 1.1309734
73000 4.7967482 444 -0 1.1466813
74000 4.8603547 444 -0 1.1623893
75000 4.9250085 444 -0 1.1780972
76000 4.9909372 444 -0 1.1938052
77000 5.0578024 444 -0 1.2095132
78000 5.1250138 444 -0 1.2252211
79000 5.1929755 444 -0 1.2409291
80000 5.2627637 444 -0 1.2566371
81000 5.3280981 444 -0 1.272345
82000 5.3957336 444 -0 1.288053
83000 5.4648135 444 -0 1.303761
84000 5.5368683 444 -0 1.3194689
85000 5.6352935 888 -0 1.3351769
86000 5.7708502 888 -0 1.3508848
87000 5.9051492 888 -0 1.3665928
88000 6.0384896 888 -0 1.3823008
89000 6.1714747 888 -0 1.3980087
90000 6.3042989 888 -0 1.4137167
91000 6.4114611 888 -0 1.4294247
92000 6.5164247 888 -0 1.4451326
93000 6.6219602 888 -0 1.4608406
94000 6.728405 888 -0 1.4765485
95000 6.8411646 888 -0 1.4922565
96000 6.9479821 888 -0 1.5079645
97000 7.0569239 888 -0 1.5236724
98000 7.1673372 888 -0 1.5393804
99000 7.2778809 888 -0 1.5550884
100000 7.398834 888 -0 1.5707963
101000 7.5066864 888 -0 1.5865043
102000 7.6158357 888 -0 1.6022123
103000 7.725111 888 -0 1.6179202
104000 7.8344197 888 -0 1.6336282
105000 7.9532022 888 -0 1.6493361
106000 8.0643187 888 -0 1.6650441
107000 8.1765473 888 -0 1.6807521
108000 8.2890661 888 -0 1.69646
109000 8.4048562 888 -0 1.712168
110000 8.5208168 888 -0 1.727876
111000 8.6303153 888 -0 1.7435839
112000 8.7401052 888 -0 1.7592919
113000 8.8518219 888 -0 1.7749998
114000 8.9638157 888 -0 1.7907078
115000 9.0766122 888 -0 1.8064158
116000 9.1908746 888 -0 1.8221237
117000 9.306145 888 -0 1.8378317
118000 9.4229569 888 -0 1.8535397
119000 9.5407412 888 -0 1.8692476
120000 9.6574531 888 -0 1.8849556
121000 9.7683234 888 -0 1.9006636
122000 9.8812008 888 -0 1.9163715
123000 9.9952521 888 -0 1.9320795
124000 10.111879 888 -0 1.9477874
125000 10.228812 888 -0 1.9634954
126000 10.347842 888 -0 1.9792034
127000 10.47052 888 -0 1.9949113
128000 10.593136 888 -0 2.0106193
129000 10.718124 888 -0 2.0263273
130000 10.844211 888 -0 2.0420352
131000 10.959177 888 -0 2.0577432
132000 11.075781 888 -0 2.0734512
133000 11.191418 888 -0 2.0891591
134000 11.313376 888 -0 2.1048671
135000 11.432321 888 -0 2.120575
136000 11.551893 888 -0 2.136283
137000 11.672695 888 -0 2.151991
138000 11.793487 888 -0 2.1676989
139000 11.914089 888 -0 2.1834069
140000 12.037441 888 -0 2.1991149
141000 12.161974 888 -0 2.2148228
142000 12.286641 888 -0 2.2305308
143000 12.414012 888 -0 2.2462387
144000 12.540939 888 -0 2.2619467
145000 12.66985 888 -0 2.2776547
146000 12.79975 888 -0 2.2933626
147000 12.932702 888 -0 2.3090706
148000 13.066088 888 -0 2.3247786
149000 13.200814 888 -0 2.3404865
150000 13.33565 888 -0 2.3561945
151000 13.465995 888 -0 2.3719025
152000 13.586622 888 -0 2.3876104
153000 13.711423 888 -0 2.4033184
154000 13.835058 888 -0 2.4190263
155000 13.967661 888 -0 2.4347343
156000 14.100609 888 -0 2.4504423
157000 14.234485 888 -0 2.4661502
158000 14.373325 888 -0 2.4818582
159000 14.510608 888 -0 2.4975662
160000 14.651416 888 -0 2.5132741
161000 14.785767 888 -0 2.5289821
162000 14.921569 888 -0 2.54469
163000 15.058895 888 -0 2.560398
164000 15.198786 888 -0 2.576106
165000 15.341662 888 -0 2.5918139
166000 15.487128 888 -0 2.6075219
167000 15.649383 888 -0 2.6232299
168000 15.795388 888 -0 2.6389378
169000 15.942671 888 -0 2.6546458
170000 16.091824 1000 -0 2.6703538
171000 16.239863 1000 -0 2.6860617
172000 16.391118 1000 -0 2.7017697
173000 16.5417 1000 -0 2.7174776
174000 16.69479 1000 -0 2.7331856
175000 16.847412 1000 -0 2.7488936
176000 17.000374 1000 -0 2.7646015
177000 17.15471 1000 -0 2.7803095
178000 17.31284 1000 -0 2.7960175
179000 17.46991 1000 -0 2.8117254
180000 17.629018 1000 -0 2.8274334
181000 17.787736 1000 -0 2.8431414
182000 17.946197 1000 -0 2.8588493
183000 18.105271 1000 -0 2.8745573
184000 18.263731 1000 -0 2.8902652
185000 18.433277 1000 -0 2.9059732
186000 18.594456 1000 -0 2.9216812
187000 18.755532 1000 -0 2.9373891
188000 18.918447 1000 -0 2.9530971
189000 19.080359 1000 -0 2.9688051
190000 19.243927 1000 -0 2.984513
191000 19.395044 1000 -0 3.000221
192000 19.546837 1000 -0 3.0159289
193000 19.695827 1000 -0 3.0316369
194000 19.843856 1000 -0 3.0473449
195000 19.993821 1000 -0 3.0630528
196000 20.145787 1000 -0 3.0787608
197000 20.298114 1000 -0 3.0944688
198000 20.45074 1000 -0 3.1101767
199000 20.607595 1000 -0 3.1258847
200000 20.760979 1000 -0 3.1415927
Loop time of 20.7611 on 4 procs for 200000 steps with 1000 atoms
Performance: 39328.699 tau/day, 9633.409 timesteps/s
98.0% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.57172 | 0.93292 | 1.2995 | 37.1 | 4.49
Neigh | 0.015648 | 0.018747 | 0.02175 | 2.1 | 0.09
Comm | 3.17 | 3.6151 | 4.0856 | 23.0 | 17.41
Output | 0.0051017 | 0.012686 | 0.033359 | 10.6 | 0.06
Modify | 12.36 | 13.269 | 14.095 | 21.8 | 63.91
Other | | 2.912 | | | 14.03
Nlocal: 250 ave 270 max 230 min
Histogram: 1 0 0 0 1 0 1 0 0 1
Nghost: 297 ave 337 max 234 min
Histogram: 1 0 0 0 0 1 0 0 0 2
Neighs: 982.5 ave 1580 max 496 min
Histogram: 2 0 0 0 0 0 0 1 0 1
Total # of neighbors = 3930
Ave neighs/atom = 3.93
Neighbor list builds = 218
Dangerous builds = 0
unfix ins
run 200000
Per MPI rank memory allocation (min/avg/max) = 12 | 12.19 | 12.35 Mbytes
Step CPU Atoms KinEng v_theta
200000 0 1000 0.89289812 3.1415927
201000 0.15554476 1000 0.90162438 3.1573006
202000 0.31118774 1000 0.89175077 3.1730086
203000 0.47266722 1000 0.88068523 3.1887165
204000 0.64758801 1000 0.88775074 3.2044245
205000 0.85137105 1000 0.89009449 3.2201325
206000 1.0712745 1000 0.89031724 3.2358404
207000 1.3620427 1000 0.90901476 3.2515484
208000 1.6051998 1000 0.91977358 3.2672564
209000 1.7975032 1000 0.92044257 3.2829643
210000 1.9654117 1000 0.90550844 3.2986723
211000 2.1186137 1000 0.90179135 3.3143802
212000 2.2714169 1000 0.90474936 3.3300882
213000 2.4236252 1000 0.9011002 3.3457962
214000 2.5737655 1000 0.89619815 3.3615041
215000 2.7326233 1000 0.89129064 3.3772121
216000 2.8794787 1000 0.88785486 3.3929201
217000 3.0264313 1000 0.89448821 3.408628
218000 3.1743443 1000 0.89323746 3.424336
219000 3.3225086 1000 0.88176869 3.440044
220000 3.4717121 1000 0.86989815 3.4557519
221000 3.6229391 1000 0.85900389 3.4714599
222000 3.7768724 1000 0.85440461 3.4871678
223000 3.9287963 1000 0.8604449 3.5028758
224000 4.082505 1000 0.84537374 3.5185838
225000 4.234731 1000 0.84526488 3.5342917
226000 4.3872988 1000 0.85877362 3.5499997
227000 4.5396216 1000 0.86762074 3.5657077
228000 4.7092509 1000 0.86460359 3.5814156
229000 4.8631954 1000 0.85409682 3.5971236
230000 5.0194352 1000 0.83902718 3.6128316
231000 5.1765387 1000 0.83908755 3.6285395
232000 5.3335299 1000 0.83178808 3.6442475
233000 5.4917257 1000 0.83369584 3.6599554
234000 5.654233 1000 0.8530074 3.6756634
235000 5.8163757 1000 0.86385009 3.6913714
236000 5.9791231 1000 0.86453337 3.7070793
237000 6.1401029 1000 0.86137572 3.7227873
238000 6.300632 1000 0.8656285 3.7384953
239000 6.4597898 1000 0.85993724 3.7542032
240000 6.6216707 1000 0.8484153 3.7699112
241000 6.7793672 1000 0.84624799 3.7856191
242000 6.939244 1000 0.83739227 3.8013271
243000 7.1013088 1000 0.83026469 3.8170351
244000 7.267416 1000 0.81060567 3.832743
245000 7.4318523 1000 0.81081038 3.848451
246000 7.6077905 1000 0.80857771 3.864159
247000 7.7763391 1000 0.80353315 3.8798669
248000 7.9485247 1000 0.80191903 3.8955749
249000 8.1208956 1000 0.79865102 3.9112829
250000 8.2921841 1000 0.79407385 3.9269908
251000 8.4614651 1000 0.7880275 3.9426988
252000 8.6266186 1000 0.79212521 3.9584067
253000 8.7913449 1000 0.78976714 3.9741147
254000 8.9596558 1000 0.79720779 3.9898227
255000 9.1278918 1000 0.79329363 4.0055306
256000 9.3016815 1000 0.80851295 4.0212386
257000 9.4701304 1000 0.82322071 4.0369466
258000 9.6399531 1000 0.83042211 4.0526545
259000 9.8090186 1000 0.82773068 4.0683625
260000 9.9798045 1000 0.8246773 4.0840704
261000 10.148952 1000 0.81374287 4.0997784
262000 10.318855 1000 0.79936963 4.1154864
263000 10.496092 1000 0.78124408 4.1311943
264000 10.671031 1000 0.77790646 4.1469023
265000 10.843052 1000 0.77212005 4.1626103
266000 11.01867 1000 0.77977752 4.1783182
267000 11.192151 1000 0.79237542 4.1940262
268000 11.362491 1000 0.80631398 4.2097342
269000 11.53223 1000 0.82380407 4.2254421
270000 11.7123 1000 0.82477127 4.2411501
271000 11.883593 1000 0.81655074 4.256858
272000 12.052348 1000 0.80678676 4.272566
273000 12.220196 1000 0.79162789 4.288274
274000 12.395164 1000 0.78896081 4.3039819
275000 12.569757 1000 0.77904648 4.3196899
276000 12.748754 1000 0.78252999 4.3353979
277000 12.91648 1000 0.78293295 4.3511058
278000 13.086087 1000 0.78311337 4.3668138
279000 13.260159 1000 0.77657634 4.3825218
280000 13.428503 1000 0.76835711 4.3982297
281000 13.596094 1000 0.75586438 4.4139377
282000 13.763325 1000 0.74600306 4.4296456
283000 13.932867 1000 0.73228762 4.4453536
284000 14.098865 1000 0.72344939 4.4610616
285000 14.269317 1000 0.72160289 4.4767695
286000 14.441196 1000 0.71321619 4.4924775
287000 14.614458 1000 0.72631772 4.5081855
288000 14.783358 1000 0.74390396 4.5238934
289000 14.953564 1000 0.77320352 4.5396014
290000 15.12428 1000 0.77249469 4.5553093
291000 15.283974 1000 0.7583723 4.5710173
292000 15.449553 1000 0.74568347 4.5867253
293000 15.611965 1000 0.74108034 4.6024332
294000 15.770807 1000 0.72706174 4.6181412
295000 15.927151 1000 0.71122597 4.6338492
296000 16.086734 1000 0.70272297 4.6495571
297000 16.245418 1000 0.6945394 4.6652651
298000 16.406617 1000 0.69541258 4.6809731
299000 16.568989 1000 0.71696092 4.696681
300000 16.754911 1000 0.72939561 4.712389
301000 16.919453 1000 0.73621801 4.7280969
302000 17.07794 1000 0.72052605 4.7438049
303000 17.234397 1000 0.71057318 4.7595129
304000 17.39014 1000 0.70014814 4.7752208
305000 17.550789 1000 0.68855925 4.7909288
306000 17.718802 1000 0.68665019 4.8066368
307000 17.874036 1000 0.6831349 4.8223447
308000 18.029367 1000 0.67929468 4.8380527
309000 18.188065 1000 0.67833006 4.8537606
310000 18.348243 1000 0.67764037 4.8694686
311000 18.512475 1000 0.68271978 4.8851766
312000 18.676519 1000 0.69021026 4.9008845
313000 18.836426 1000 0.68795473 4.9165925
314000 18.997681 1000 0.68308892 4.9323005
315000 19.158794 1000 0.68086977 4.9480084
316000 19.318186 1000 0.67879169 4.9637164
317000 19.479364 1000 0.68128526 4.9794244
318000 19.645085 1000 0.68718719 4.9951323
319000 19.806831 1000 0.68419901 5.0108403
320000 19.97005 1000 0.68045269 5.0265482
321000 20.130643 1000 0.68430036 5.0422562
322000 20.291637 1000 0.68195368 5.0579642
323000 20.457605 1000 0.67964011 5.0736721
324000 20.621699 1000 0.67681293 5.0893801
325000 20.78525 1000 0.67601868 5.1050881
326000 20.950321 1000 0.67600265 5.120796
327000 21.11346 1000 0.68484094 5.136504
328000 21.276964 1000 0.68526189 5.152212
329000 21.440971 1000 0.67602072 5.1679199
330000 21.609791 1000 0.68222852 5.1836279
331000 21.773574 1000 0.68825647 5.1993358
332000 21.93854 1000 0.68168415 5.2150438
333000 22.102281 1000 0.67460357 5.2307518
334000 22.265741 1000 0.67747925 5.2464597
335000 22.436954 1000 0.681763 5.2621677
336000 22.614367 1000 0.67611867 5.2778757
337000 22.779064 1000 0.66903217 5.2935836
338000 22.945739 1000 0.6684293 5.3092916
339000 23.111375 1000 0.66465194 5.3249995
340000 23.278674 1000 0.66226848 5.3407075
341000 23.444642 1000 0.66407188 5.3564155
342000 23.614615 1000 0.65762812 5.3721234
343000 23.785007 1000 0.66936507 5.3878314
344000 23.956265 1000 0.67424224 5.4035394
345000 24.129057 1000 0.684271 5.4192473
346000 24.303073 1000 0.68294352 5.4349553
347000 24.475812 1000 0.69795697 5.4506633
348000 24.652771 1000 0.69818863 5.4663712
349000 24.830973 1000 0.69578798 5.4820792
350000 25.00923 1000 0.69377251 5.4977871
351000 25.185421 1000 0.69638202 5.5134951
352000 25.363647 1000 0.70115823 5.5292031
353000 25.540517 1000 0.70891635 5.544911
354000 25.718709 1000 0.70876639 5.560619
355000 25.893633 1000 0.71130235 5.576327
356000 26.068423 1000 0.69380913 5.5920349
357000 26.243801 1000 0.67934899 5.6077429
358000 26.418883 1000 0.67024516 5.6234508
359000 26.594722 1000 0.66145645 5.6391588
360000 26.770322 1000 0.65335546 5.6548668
361000 26.946396 1000 0.65495192 5.6705747
362000 27.12296 1000 0.64973833 5.6862827
363000 27.298461 1000 0.64532381 5.7019907
364000 27.473586 1000 0.64282855 5.7176986
365000 27.653872 1000 0.64451862 5.7334066
366000 27.830317 1000 0.64366439 5.7491146
367000 28.007037 1000 0.64395479 5.7648225
368000 28.184079 1000 0.65827587 5.7805305
369000 28.376009 1000 0.66311341 5.7962384
370000 28.557287 1000 0.66165026 5.8119464
371000 28.736569 1000 0.66878374 5.8276544
372000 28.91063 1000 0.66944548 5.8433623
373000 29.084648 1000 0.66061945 5.8590703
374000 29.258649 1000 0.65320954 5.8747783
375000 29.433156 1000 0.64641195 5.8904862
376000 29.611781 1000 0.64631388 5.9061942
377000 29.78531 1000 0.64232398 5.9219022
378000 29.955917 1000 0.63805257 5.9376101
379000 30.126378 1000 0.63666047 5.9533181
380000 30.297285 1000 0.63651856 5.969026
381000 30.471635 1000 0.6377374 5.984734
382000 30.644813 1000 0.64750107 6.000442
383000 30.816208 1000 0.65655138 6.0161499
384000 30.986444 1000 0.65408935 6.0318579
385000 31.156501 1000 0.64437236 6.0475659
386000 31.327665 1000 0.63862174 6.0632738
387000 31.49731 1000 0.64133807 6.0789818
388000 31.682031 1000 0.64174374 6.0946897
389000 31.85148 1000 0.64480071 6.1103977
390000 32.020336 1000 0.64982943 6.1261057
391000 32.187634 1000 0.6461109 6.1418136
392000 32.357282 1000 0.64044412 6.1575216
393000 32.527796 1000 0.64662995 6.1732296
394000 32.704323 1000 0.65330527 6.1889375
395000 32.880643 1000 0.66026265 6.2046455
396000 33.048614 1000 0.6718969 6.2203535
397000 33.222059 1000 0.66481385 6.2360614
398000 33.391738 1000 0.66685494 6.2517694
399000 33.560431 1000 0.6612594 6.2674773
400000 33.729715 1000 0.65289572 6.2831853
Loop time of 33.7298 on 4 procs for 200000 steps with 1000 atoms
Performance: 24207.249 tau/day, 5929.470 timesteps/s
97.9% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 1.6748 | 2.6848 | 3.6646 | 58.4 | 7.96
Neigh | 0.021206 | 0.026438 | 0.03191 | 3.1 | 0.08
Comm | 6.133 | 7.3745 | 8.6652 | 45.0 | 21.86
Output | 0.0053763 | 0.016101 | 0.044719 | 13.0 | 0.05
Modify | 18.26 | 20.115 | 22.413 | 39.2 | 59.64
Other | | 3.513 | | | 10.42
Nlocal: 250 ave 266 max 230 min
Histogram: 1 0 0 0 0 1 1 0 0 1
Nghost: 401.5 ave 476 max 325 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Neighs: 1264 ave 1634 max 895 min
Histogram: 1 0 1 0 0 0 0 1 0 1
Total # of neighbors = 5056
Ave neighs/atom = 5.056
Neighbor list builds = 160
Dangerous builds = 0
Total wall time: 0:00:54

468
examples/granregion/log.6Oct16.granregion.box.g++.1
View File

@ -1,468 +0,0 @@
LAMMPS (5 Oct 2016)
# pouring spheres into container box
units lj
atom_style sphere
boundary f f f
dimension 3
comm_modify vel yes
region box block -10 10 -10 10 -10 10 units box
create_box 2 box
Created orthogonal box = (-10 -10 -10) to (10 10 10)
1 by 1 by 1 MPI processor grid
pair_style hybrid gran/hooke 4000.0 NULL 100.0 NULL 0.5 1
pair_coeff * * gran/hooke
region container block -6 6 -6 6 -6 6 units box
fix container all wall/gran/region hooke/history 4000.0 NULL 100.0 NULL 0.5 1 region container
neighbor 0.3 bin
neigh_modify delay 0 every 1 check yes
fix 2 all nve/sphere
fix 3 all gravity 1.0 vector 0 0 -1
region slab block -2 2 -2 2 -2 2 units box
fix ins all pour 100 2 4767548 vol 0.4 10 diam one 1.0 region slab ignore
Particle insertion: 48 every 566 steps, 100 by step 1133
timestep 0.005
compute 1 all temp
compute_modify 1 dynamic yes
compute 2 all temp/sphere
compute_modify 2 dynamic yes
thermo 100
thermo_style custom step atoms temp c_1 c_2 press
thermo_modify lost ignore
compute_modify thermo_temp dynamic yes
#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
#dump_modify 2 pad 5
run 5000
Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 1.3
ghost atom cutoff = 1.3
binsize = 0.65 -> bins = 31 31 31
Memory usage per processor = 0.201172 Mbytes
Step Atoms Temp c_1 c_2 Press
0 0 0 0 0 0
100 21 0.54270729 0.54270729 0.26473526 0.0013567682
200 21 0.87606961 0.87606961 0.42735103 0.002190174
300 21 1.1428374 1.1428374 0.55748167 0.0028570936
400 21 1.3543103 1.3543103 0.66829516 0.0033857758
500 21 1.0677786 1.0677786 0.53582407 0.0045048164
600 56 0.6744286 0.6744286 0.3502938 0.0047464584
700 56 0.75569283 0.75569283 0.39779462 0.0051953882
800 56 0.61597505 0.61597505 0.32943642 0.0086022783
900 56 0.65260802 0.65260802 0.34474044 0.0059298996
1000 56 0.51624952 0.51624952 0.28326898 0.0067827337
1100 56 0.46050076 0.46050076 0.25656319 0.0061891094
1200 81 0.39112377 0.39112377 0.21690744 0.0086559347
1300 81 0.33302801 0.33302801 0.19110222 0.0033381288
1400 81 0.39333146 0.39333146 0.21220965 0.0041348597
1500 81 0.35493951 0.35493951 0.19924958 0.00373736
1600 81 0.34154491 0.34154491 0.19031147 0.005349672
1700 100 0.25598828 0.25598828 0.14171498 0.0092236643
1800 100 0.2114074 0.2114074 0.12162965 0.0027213483
1900 100 0.21810423 0.21810423 0.12176698 0.0036436034
2000 100 0.2553198 0.2553198 0.13900087 0.0032844504
2100 100 0.24809937 0.24809937 0.13753654 0.0088764373
2200 100 0.22455642 0.22455642 0.12500977 0.0043517009
2300 100 0.19586874 0.19586874 0.11064996 0.0055178814
2400 100 0.059619074 0.059619074 0.045535036 0.00079051539
2500 100 0.052222462 0.052222462 0.038563852 0.00098981299
2600 100 0.036930777 0.036930777 0.027579114 0.0012285499
2700 100 0.027937818 0.027937818 0.020587353 0.00063085447
2800 100 0.02103783 0.02103783 0.015469157 0.00050316582
2900 100 0.010408128 0.010408128 0.0084894275 0.00035440391
3000 100 0.0077664382 0.0077664382 0.0068149074 0.0011153614
3100 100 0.0088789208 0.0088789208 0.0070143391 0.00032679783
3200 100 0.0077683432 0.0077683432 0.0059711038 0.00044762363
3300 100 0.00411 0.00411 0.00372409 0.00015328221
3400 100 0.0039192171 0.0039192171 0.0032409072 9.3603399e-05
3500 100 0.0023532199 0.0023532199 0.0020924799 0.00049044152
3600 100 0.0022544513 0.0022544513 0.0019545724 8.1086108e-05
3700 100 0.0012696379 0.0012696379 0.0013134108 5.0058058e-05
3800 100 0.0012035225 0.0012035225 0.0012490584 6.0331967e-05
3900 100 0.00080361803 0.00080361803 0.00094424552 6.7229227e-05
4000 100 0.00060715659 0.00060715659 0.00076521759 6.7029916e-05
4100 100 0.00058510487 0.00058510487 0.00073844578 5.5867098e-05
4200 100 0.00046832309 0.00046832309 0.00060848748 5.3853715e-05
4300 100 0.00045207186 0.00045207186 0.00057825336 4.8367831e-05
4400 100 0.00041874845 0.00041874845 0.00053103589 8.666037e-05
4500 100 0.00041136295 0.00041136295 0.00052246056 6.0456585e-05
4600 100 0.00041021147 0.00041021147 0.0005190668 4.8701604e-05
4700 100 0.00037176253 0.00037176253 0.00049156279 5.8874891e-05
4800 100 0.0003262417 0.0003262417 0.00045551846 5.0610728e-05
4900 100 0.00028093583 0.00028093583 0.00042099654 4.6558605e-05
5000 100 0.00027730599 0.00027730599 0.00041664922 4.7053044e-05
Loop time of 0.081454 on 1 procs for 5000 steps with 100 atoms
Performance: 26518022.146 tau/day, 61384.311 timesteps/s
99.4% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.0085223 | 0.0085223 | 0.0085223 | 0.0 | 10.46
Neigh | 0.01466 | 0.01466 | 0.01466 | 0.0 | 18.00
Comm | 0.00076532 | 0.00076532 | 0.00076532 | 0.0 | 0.94
Output | 0.00052285 | 0.00052285 | 0.00052285 | 0.0 | 0.64
Modify | 0.05317 | 0.05317 | 0.05317 | 0.0 | 65.28
Other | | 0.003814 | | | 4.68
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: 158 ave 158 max 158 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 158
Ave neighs/atom = 1.58
Neighbor list builds = 306
Dangerous builds = 0
region container delete
variable theta equal (step-5000)*(4.0*PI/5000)
region container block -6 6 -6 6 -6 6 units box rotate v_theta 0 0 0 0 0 1
run 5000
Memory usage per processor = 5.26337 Mbytes
Step Atoms Temp c_1 c_2 Press
5000 100 0.00027730599 0.00027730599 0.00041664922 4.705763e-05
5100 100 0.60717077 0.60717077 0.33118944 0.010686501
5200 100 0.64991179 0.64991179 0.35498767 0.011370453
5300 100 0.72038713 0.72038713 0.38745069 0.010507667
5400 100 0.81357499 0.81357499 0.42946808 0.012920419
5500 100 0.90488411 0.90488411 0.46803321 0.015077428
5600 100 0.99065617 0.99065617 0.50811954 0.015556572
5700 100 1.0701203 1.0701203 0.54641187 0.016464366
5800 100 1.1351242 1.1351242 0.57607707 0.017832476
5900 100 1.1883602 1.1883602 0.60022389 0.019571838
6000 100 1.2153421 1.2153421 0.61245652 0.020549414
6100 100 1.2369293 1.2369293 0.62229634 0.01827529
6200 100 1.2556883 1.2556883 0.63207905 0.020286322
6300 100 1.2618555 1.2618555 0.63610311 0.019844583
6400 100 1.2671678 1.2671678 0.63873131 0.019817249
6500 100 1.2875312 1.2875312 0.64728693 0.020097362
6600 100 1.3014055 1.3014055 0.65413071 0.020000886
6700 100 1.2904021 1.2904021 0.6485358 0.020009625
6800 100 1.2962767 1.2962767 0.65088367 0.021340143
6900 100 1.3056081 1.3056081 0.65490644 0.020455771
7000 100 1.3116731 1.3116731 0.65766216 0.020475061
7100 100 1.319457 1.319457 0.66105016 0.020937651
7200 100 1.3213585 1.3213585 0.66207982 0.02120792
7300 100 1.3232411 1.3232411 0.66392391 0.021040683
7400 100 1.3300163 1.3300163 0.66599805 0.021202273
7500 100 1.3350122 1.3350122 0.66894534 0.021161833
7600 100 1.3344633 1.3344633 0.6688403 0.020871936
7700 100 1.3492825 1.3492825 0.6751371 0.021415859
7800 100 1.3539647 1.3539647 0.67757279 0.021306442
7900 100 1.3527157 1.3527157 0.67722774 0.021793531
8000 100 1.3526931 1.3526931 0.67713399 0.022973395
8100 100 1.3568279 1.3568279 0.67936578 0.021422428
8200 100 1.3599258 1.3599258 0.68113142 0.021397012
8300 100 1.3601893 1.3601893 0.68165656 0.021643375
8400 100 1.3752164 1.3752164 0.68788213 0.022208765
8500 100 1.3821458 1.3821458 0.69165274 0.022015877
8600 100 1.3784691 1.3784691 0.68964478 0.022144188
8700 100 1.3801422 1.3801422 0.6904093 0.0220402
8800 100 1.3900051 1.3900051 0.6947875 0.02216362
8900 100 1.3897902 1.3897902 0.69427134 0.023078569
9000 100 1.3909918 1.3909918 0.69456955 0.022043699
9100 100 1.3925028 1.3925028 0.69519141 0.022180156
9200 100 1.3923277 1.3923277 0.69512657 0.022113729
9300 100 1.3945193 1.3945193 0.69625374 0.022344694
9400 100 1.3960782 1.3960782 0.69705144 0.022181158
9500 100 1.3932407 1.3932407 0.69560365 0.022129998
9600 100 1.3925489 1.3925489 0.69532399 0.022124653
9700 100 1.3935299 1.3935299 0.69581607 0.022258368
9800 100 1.3933949 1.3933949 0.69579137 0.022209028
9900 100 1.3934712 1.3934712 0.69587898 0.022214942
10000 100 1.3935828 1.3935828 0.69598655 0.022231414
Loop time of 0.261407 on 1 procs for 5000 steps with 100 atoms
Performance: 8262972.563 tau/day, 19127.251 timesteps/s
99.8% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.042233 | 0.042233 | 0.042233 | 0.0 | 16.16
Neigh | 0.035131 | 0.035131 | 0.035131 | 0.0 | 13.44
Comm | 0.0010462 | 0.0010462 | 0.0010462 | 0.0 | 0.40
Output | 0.00051785 | 0.00051785 | 0.00051785 | 0.0 | 0.20
Modify | 0.17687 | 0.17687 | 0.17687 | 0.0 | 67.66
Other | | 0.00561 | | | 2.15
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: 187 ave 187 max 187 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 187
Ave neighs/atom = 1.87
Neighbor list builds = 634
Dangerous builds = 0
region container delete
region container block -6 6 -6 6 -6 6 units box
run 5000
Memory usage per processor = 5.26337 Mbytes
Step Atoms Temp c_1 c_2 Press
10000 100 1.3935828 1.3935828 0.69598655 0.02230659
10100 100 0.3402861 0.3402861 0.19584226 0.014767914
10200 100 0.19064555 0.19064555 0.12536788 0.0025413789
10300 100 0.13281358 0.13281358 0.10275768 0.002843208
10400 100 0.10124671 0.10124671 0.077914135 0.0017745353
10500 100 0.082636734 0.082636734 0.063857622 0.001419336
10600 100 0.066744462 0.066744462 0.051927437 0.0010830674
10700 100 0.060778462 0.060778462 0.047461784 0.0011418844
10800 100 0.043437178 0.043437178 0.032805669 0.0017050393
10900 100 0.036483219 0.036483219 0.027387805 0.00086936813
11000 100 0.027639076 0.027639076 0.021221241 0.00054920607
11100 100 0.023614696 0.023614696 0.018445634 0.00058724552
11200 100 0.020103248 0.020103248 0.015933089 0.00072830275
11300 100 0.018645345 0.018645345 0.014559759 0.0002319388
11400 100 0.015499672 0.015499672 0.01248828 0.00036020862
11500 100 0.013421296 0.013421296 0.010743248 0.00043093929
11600 100 0.011214892 0.011214892 0.0089653924 0.00059789544
11700 100 0.0086660806 0.0086660806 0.0070563902 0.00029684573
11800 100 0.0064777244 0.0064777244 0.0052946156 0.00046466386
11900 100 0.0059360881 0.0059360881 0.0048568813 8.361561e-05
12000 100 0.0045341025 0.0045341025 0.003883229 0.00016408047
12100 100 0.0042504415 0.0042504415 0.0036944958 6.5005147e-05
12200 100 0.0041367637 0.0041367637 0.0035928232 7.3025698e-05
12300 100 0.0037700129 0.0037700129 0.003283398 6.381318e-05
12400 100 0.0033494476 0.0033494476 0.0029274495 4.7731105e-05
12500 100 0.0030903175 0.0030903175 0.0027068073 6.797313e-05
12600 100 0.0026406999 0.0026406999 0.0023315387 0.0002371331
12700 100 0.0025020713 0.0025020713 0.0022367855 4.2787276e-05
12800 100 0.0022977381 0.0022977381 0.0020778307 3.9744567e-05
12900 100 0.002039634 0.002039634 0.0018862012 0.00011669223
13000 100 0.0018044702 0.0018044702 0.00171399 0.00013835538
13100 100 0.0016600965 0.0016600965 0.0015553191 3.2320019e-05
13200 100 0.0015596204 0.0015596204 0.001486374 1.9246911e-05
13300 100 0.001316505 0.001316505 0.0012105249 9.1469679e-05
13400 100 0.0012517536 0.0012517536 0.0011525753 4.815292e-05
13500 100 0.0010827608 0.0010827608 0.001038339 2.0913017e-05
13600 100 0.0009863908 0.0009863908 0.00095924929 9.7716736e-05
13700 100 0.00094543599 0.00094543599 0.00092425645 1.378887e-05
13800 100 0.00087893271 0.00087893271 0.00086801608 1.8981177e-05
13900 100 0.00080241572 0.00080241572 0.0007930026 5.0987122e-05
14000 100 0.00070705631 0.00070705631 0.00069238137 1.2900066e-05
14100 100 0.0006525032 0.0006525032 0.000637991 0.00010838464
14200 100 0.00059338444 0.00059338444 0.00057560454 7.3431324e-06
14300 100 0.00058641228 0.00058641228 0.00056944735 7.256852e-06
14400 100 0.00056221112 0.00056221112 0.00054625666 8.1343426e-06
14500 100 0.00055493127 0.00055493127 0.00053957583 1.1713058e-05
14600 100 0.00052854921 0.00052854921 0.00051816618 8.6527225e-06
14700 100 0.00052630581 0.00052630581 0.00051584277 6.4890475e-06
14800 100 0.00052563819 0.00052563819 0.00051493123 1.2687153e-05
14900 100 0.00052131364 0.00052131364 0.00050917244 7.4589995e-08
15000 100 0.00051902191 0.00051902191 0.00050725364 6.4228962e-06
Loop time of 0.0895741 on 1 procs for 5000 steps with 100 atoms
Performance: 24114113.723 tau/day, 55819.708 timesteps/s
99.3% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.0098987 | 0.0098987 | 0.0098987 | 0.0 | 11.05
Neigh | 0.0061045 | 0.0061045 | 0.0061045 | 0.0 | 6.81
Comm | 0.00069976 | 0.00069976 | 0.00069976 | 0.0 | 0.78
Output | 0.00049758 | 0.00049758 | 0.00049758 | 0.0 | 0.56
Modify | 0.068435 | 0.068435 | 0.068435 | 0.0 | 76.40
Other | | 0.003939 | | | 4.40
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: 160 ave 160 max 160 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 160
Ave neighs/atom = 1.6
Neighbor list builds = 111
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
Memory usage per processor = 5.26337 Mbytes
Step Atoms Temp c_1 c_2 Press
15000 100 0.00051902191 0.00051902191 0.00050725364 6.4228962e-06
15100 100 1.1235353 1.1235353 0.72003773 0.013686681
15200 100 1.0778556 1.0778556 0.69137925 0.013478363
15300 100 1.069015 1.069015 0.69798184 0.014165255
15400 100 1.2249943 1.2249943 0.79096059 0.020933395
15500 100 1.5225664 1.5225664 0.94822282 0.023932611
15600 100 1.5867194 1.5867194 0.98143504 0.024565132
15700 100 1.6595267 1.6595267 1.0203985 0.025152432
15800 100 1.8188027 1.8188027 1.0857586 0.031597641
15900 100 1.9234102 1.9234102 1.1099361 0.032381895
16000 100 2.039435 2.039435 1.1656948 0.032501981
16100 100 2.17315 2.17315 1.2265552 0.032675825
16200 100 2.2017279 2.2017279 1.23995 0.028634878
16300 100 2.3510902 2.3510902 1.3055642 0.03248003
16400 100 2.373932 2.373932 1.3059254 0.031292969
16500 100 2.5010862 2.5010862 1.3607219 0.032322054
16600 100 2.4815092 2.4815092 1.3524159 0.031223889
16700 100 2.6549226 2.6549226 1.4383508 0.033713507
16800 100 2.8087564 2.8087564 1.5261538 0.036598837
16900 100 2.8653588 2.8653588 1.5649123 0.035890231
17000 100 2.903748 2.903748 1.5907716 0.038038745
17100 100 2.9679376 2.9679376 1.6195577 0.051771432
17200 100 2.9632377 2.9632377 1.6233074 0.039825751
17300 100 3.0436883 3.0436883 1.6591248 0.042862982
17400 100 3.0969015 3.0969015 1.6811582 0.042104811
17500 100 3.0827135 3.0827135 1.691414 0.045839327
17600 100 3.0854805 3.0854805 1.689399 0.041770144
17700 100 3.07523 3.07523 1.6685518 0.045104715
17800 100 2.9610899 2.9610899 1.6349099 0.039060791
17900 100 2.8002989 2.8002989 1.5665223 0.037917927
18000 100 2.9139644 2.9139644 1.6206891 0.050841302
18100 100 3.0134757 3.0134757 1.6673916 0.040967255
18200 100 3.0731184 3.0731184 1.6777507 0.043503474
18300 100 3.0915242 3.0915242 1.6843452 0.040157898
18400 100 3.098896 3.098896 1.6904524 0.039629218
18500 100 3.1651814 3.1651814 1.7290259 0.042604953
18600 100 3.353247 3.353247 1.8236992 0.045132486
18700 100 3.540156 3.540156 1.9078363 0.046602063
18800 100 3.6395129 3.6395129 1.9578976 0.045659959
18900 100 3.7638134 3.7638134 2.0179445 0.051061068
19000 100 3.7603453 3.7603453 2.003355 0.057123184
19100 100 3.9218495 3.9218495 2.0968869 0.057671742
19200 100 3.9924222 3.9924222 2.1321955 0.051824898
19300 100 3.9690887 3.9690887 2.1270643 0.054832867
19400 100 3.9408481 3.9408481 2.1146593 0.057020024
19500 100 3.8313782 3.8313782 2.0610797 0.055164704
19600 100 3.8317496 3.8317496 2.0668123 0.049840804
19700 100 3.6068628 3.6068628 1.964227 0.05142407
19800 100 3.5477437 3.5477437 1.9314948 0.051076014
19900 100 3.6526881 3.6526881 1.9855353 0.047130029
20000 100 3.7243709 3.7243709 2.0380212 0.048446835
Loop time of 0.206397 on 1 procs for 5000 steps with 100 atoms
Performance: 10465265.522 tau/day, 24225.152 timesteps/s
100.3% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.014297 | 0.014297 | 0.014297 | 0.0 | 6.93
Neigh | 0.050213 | 0.050213 | 0.050213 | 0.0 | 24.33
Comm | 0.0011115 | 0.0011115 | 0.0011115 | 0.0 | 0.54
Output | 0.00051141 | 0.00051141 | 0.00051141 | 0.0 | 0.25
Modify | 0.13415 | 0.13415 | 0.13415 | 0.0 | 65.00
Other | | 0.006114 | | | 2.96
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: 142 ave 142 max 142 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 142
Ave neighs/atom = 1.42
Neighbor list builds = 899
Dangerous builds = 0
region container delete
region container block -6 6 -6 6 -6 6 units box
run 5000
Memory usage per processor = 5.26337 Mbytes
Step Atoms Temp c_1 c_2 Press
20000 100 3.7243709 3.7243709 2.0380212 0.048156434
20100 100 1.1186527 1.1186527 0.69104385 0.014964891
20200 100 0.91445605 0.91445605 0.57005236 0.011324474
20300 100 0.8936601 0.8936601 0.55534411 0.011071843
20400 100 0.90773143 0.90773143 0.55999953 0.011254101
20500 100 0.91995508 0.91995508 0.55837916 0.011548541
20600 100 0.91682167 0.91682167 0.54095261 0.012563797
20700 100 0.97806337 0.97806337 0.56016442 0.012396925
20800 100 0.97778738 0.97778738 0.55606194 0.015441479
20900 100 0.77253213 0.77253213 0.44636799 0.011428992
21000 100 0.63053468 0.63053468 0.35995394 0.01005502
21100 100 0.25437539 0.25437539 0.16544433 0.004628738
21200 100 0.11828032 0.11828032 0.087911985 0.0037076362
21300 100 0.11219312 0.11219312 0.080957112 0.0015847347
21400 100 0.10765357 0.10765357 0.074676159 0.0022823419
21500 100 0.060787093 0.060787093 0.046135213 0.00091422949
21600 100 0.040447932 0.040447932 0.033050575 0.0013404194
21700 100 0.035227782 0.035227782 0.02916621 0.00138779
21800 100 0.03309101 0.03309101 0.026613861 0.00058184323
21900 100 0.031461843 0.031461843 0.024751985 0.0013090333
22000 100 0.021624144 0.021624144 0.017872639 0.0010893822
22100 100 0.016728267 0.016728267 0.01403934 0.00049128736
22200 100 0.016256915 0.016256915 0.013763903 0.00047288638
22300 100 0.01349256 0.01349256 0.011498343 0.0013508309
22400 100 0.010027007 0.010027007 0.0087924966 0.00030117996
22500 100 0.0107355 0.0107355 0.0088715062 0.001043188
22600 100 0.0095852245 0.0095852245 0.007965421 0.00028464236
22700 100 0.0072956464 0.0072956464 0.0062403843 0.00061636772
22800 100 0.0060874415 0.0060874415 0.0054788049 0.00021135824
22900 100 0.0059688159 0.0059688159 0.0049530273 0.00022094116
23000 100 0.0050218996 0.0050218996 0.0043518404 0.00022527705
23100 100 0.005022208 0.005022208 0.0043118432 0.00052482006
23200 100 0.0047096056 0.0047096056 0.0039698638 0.00026423471
23300 100 0.0039510068 0.0039510068 0.0034773285 0.0001891104
23400 100 0.0037308781 0.0037308781 0.0031763304 0.00027163016
23500 100 0.0036278619 0.0036278619 0.0030371899 0.00017961072
23600 100 0.0033598677 0.0033598677 0.0027586323 0.00015034494
23700 100 0.0028530843 0.0028530843 0.0024809444 0.00012294415
23800 100 0.0025388819 0.0025388819 0.0022812799 0.00018946676
23900 100 0.0021129272 0.0021129272 0.0019905358 0.00015816903
24000 100 0.0021010978 0.0021010978 0.0019864539 0.00017086049
24100 100 0.0022189886 0.0022189886 0.0020466911 0.00030932562
24200 100 0.0019226314 0.0019226314 0.0017933042 9.3246067e-05
24300 100 0.0016875781 0.0016875781 0.0015999656 9.9935458e-05
24400 100 0.0015929611 0.0015929611 0.001531011 9.7429139e-05
24500 100 0.0015143044 0.0015143044 0.0014044175 9.807117e-05
24600 100 0.0018595492 0.0018595492 0.0014740944 7.4734729e-05
24700 100 0.0011646988 0.0011646988 0.0010881356 6.1197025e-05
24800 100 0.0014641612 0.0014641612 0.0012316664 8.81462e-05
24900 100 0.001024996 0.001024996 0.00094311114 5.8776472e-05
25000 100 0.00097890442 0.00097890442 0.00090302317 3.3980657e-05
Loop time of 0.0954661 on 1 procs for 5000 steps with 100 atoms
Performance: 22625823.872 tau/day, 52374.592 timesteps/s
99.5% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.01234 | 0.01234 | 0.01234 | 0.0 | 12.93
Neigh | 0.015404 | 0.015404 | 0.015404 | 0.0 | 16.14
Comm | 0.00077391 | 0.00077391 | 0.00077391 | 0.0 | 0.81
Output | 0.000494 | 0.000494 | 0.000494 | 0.0 | 0.52
Modify | 0.062222 | 0.062222 | 0.062222 | 0.0 | 65.18
Other | | 0.004233 | | | 4.43
Nlocal: 100 ave 100 max 100 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 150 ave 150 max 150 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 150
Ave neighs/atom = 1.5
Neighbor list builds = 283
Dangerous builds = 0
Total wall time: 0:00:00

468
examples/granregion/log.6Oct16.granregion.box.g++.4
View File

@ -1,468 +0,0 @@
LAMMPS (5 Oct 2016)
# pouring spheres into container box
units lj
atom_style sphere
boundary f f f
dimension 3
comm_modify vel yes
region box block -10 10 -10 10 -10 10 units box
create_box 2 box
Created orthogonal box = (-10 -10 -10) to (10 10 10)
1 by 2 by 2 MPI processor grid
pair_style hybrid gran/hooke 4000.0 NULL 100.0 NULL 0.5 1
pair_coeff * * gran/hooke
region container block -6 6 -6 6 -6 6 units box
fix container all wall/gran/region hooke/history 4000.0 NULL 100.0 NULL 0.5 1 region container
neighbor 0.3 bin
neigh_modify delay 0 every 1 check yes
fix 2 all nve/sphere
fix 3 all gravity 1.0 vector 0 0 -1
region slab block -2 2 -2 2 -2 2 units box
fix ins all pour 100 2 4767548 vol 0.4 10 diam one 1.0 region slab ignore
Particle insertion: 48 every 566 steps, 100 by step 1133
timestep 0.005
compute 1 all temp
compute_modify 1 dynamic yes
compute 2 all temp/sphere
compute_modify 2 dynamic yes
thermo 100
thermo_style custom step atoms temp c_1 c_2 press
thermo_modify lost ignore
compute_modify thermo_temp dynamic yes
#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
#dump_modify 2 pad 5
run 5000
Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 1.3
ghost atom cutoff = 1.3
binsize = 0.65 -> bins = 31 31 31
Memory usage per processor = 0.0990257 Mbytes
Step Atoms Temp c_1 c_2 Press
0 0 0 0 0 0
100 21 0.54270729 0.54270729 0.26473526 0.0013567682
200 21 0.87606961 0.87606961 0.42735103 0.002190174
300 21 1.1428374 1.1428374 0.55748167 0.0028570936
400 21 1.3543103 1.3543103 0.66829516 0.0033857758
500 21 1.0677786 1.0677786 0.53582407 0.0045048164
600 56 0.6744286 0.6744286 0.3502938 0.0047464584
700 56 0.75569283 0.75569283 0.39779462 0.0051953882
800 56 0.61597505 0.61597505 0.32943642 0.0086022783
900 56 0.65260802 0.65260802 0.34474044 0.0059298996
1000 56 0.51624952 0.51624952 0.28326898 0.0067827337
1100 56 0.46050076 0.46050076 0.25656319 0.0061891094
1200 81 0.39112377 0.39112377 0.21690744 0.0086559347
1300 81 0.33302801 0.33302801 0.19110222 0.0033381288
1400 81 0.39333146 0.39333146 0.21220965 0.0041348597
1500 81 0.35493951 0.35493951 0.19924958 0.00373736
1600 81 0.34154491 0.34154491 0.19031147 0.005349672
1700 100 0.25598828 0.25598828 0.14171498 0.0092236643
1800 100 0.2114074 0.2114074 0.12162965 0.0027213483
1900 100 0.21810423 0.21810423 0.12176698 0.0036436054
2000 100 0.2553198 0.2553198 0.13900087 0.0032844518
2100 100 0.24809936 0.24809936 0.13753654 0.0088764777
2200 100 0.22455625 0.22455625 0.12500973 0.0043515755
2300 100 0.19586871 0.19586871 0.11064996 0.0055176298
2400 100 0.059621411 0.059621411 0.045535517 0.00079910861
2500 100 0.052217518 0.052217518 0.038542594 0.0009759424
2600 100 0.036907358 0.036907358 0.027550263 0.0014047668
2700 100 0.027926944 0.027926944 0.020599405 0.00063362027
2800 100 0.020876282 0.020876282 0.015385856 0.00066161626
2900 100 0.010390963 0.010390963 0.0085038611 0.00026222195
3000 100 0.0080105974 0.0080105974 0.006995365 0.00059521652
3100 100 0.0087388005 0.0087388005 0.0069051613 0.00028045343
3200 100 0.0078828927 0.0078828927 0.0060159861 0.00014819289
3300 100 0.0039336821 0.0039336821 0.0036525886 0.0001439482
3400 100 0.0037684472 0.0037684472 0.0031531439 0.00010653386
3500 100 0.0023527874 0.0023527874 0.0020983632 6.3797052e-05
3600 100 0.0018768162 0.0018768162 0.0017248798 0.00014904114
3700 100 0.00135595 0.00135595 0.0013962044 6.2461444e-05
3800 100 0.0012673777 0.0012673777 0.0013074364 0.00028034063
3900 100 0.00081311806 0.00081311806 0.00095642595 7.9543605e-05
4000 100 0.00059774673 0.00059774673 0.00074849615 6.8190201e-05
4100 100 0.00052811986 0.00052811986 0.00067263919 5.012633e-05
4200 100 0.00049555855 0.00049555855 0.00061736675 4.9888372e-05
4300 100 0.00048274473 0.00048274473 0.00059050389 5.1381757e-05
4400 100 0.00047341333 0.00047341333 0.00058083446 5.02623e-05
4500 100 0.00046792237 0.00046792237 0.00057416894 4.9019652e-05
4600 100 0.00046035378 0.00046035378 0.00056694823 6.0353699e-05
4700 100 0.00038114933 0.00038114933 0.0004980117 6.5173515e-05
4800 100 0.0003783967 0.0003783967 0.00049488428 4.8463898e-05
4900 100 0.00027940611 0.00027940611 0.00041517649 5.0979155e-05
5000 100 0.00026071989 0.00026071989 0.00040045214 5.151673e-05
Loop time of 0.0799825 on 4 procs for 5000 steps with 100 atoms
Performance: 27005901.076 tau/day, 62513.660 timesteps/s
96.6% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.00093961 | 0.0032012 | 0.0054553 | 3.8 | 4.00
Neigh | 0.0032456 | 0.0046872 | 0.0061908 | 2.0 | 5.86
Comm | 0.014328 | 0.02121 | 0.029619 | 4.7 | 26.52
Output | 0.0011828 | 0.0014142 | 0.0015574 | 0.4 | 1.77
Modify | 0.002455 | 0.013876 | 0.026567 | 9.6 | 17.35
Other | | 0.03559 | | | 44.50
Nlocal: 25 ave 51 max 0 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Nghost: 4.75 ave 11 max 0 min
Histogram: 2 0 0 0 0 0 0 1 0 1
Neighs: 39.5 ave 85 max 0 min
Histogram: 2 0 0 0 0 0 0 0 1 1
Total # of neighbors = 158
Ave neighs/atom = 1.58
Neighbor list builds = 305
Dangerous builds = 0
region container delete
variable theta equal (step-5000)*(4.0*PI/5000)
region container block -6 6 -6 6 -6 6 units box rotate v_theta 0 0 0 0 0 1
run 5000
Memory usage per processor = 5.16122 Mbytes
Step Atoms Temp c_1 c_2 Press
5000 100 0.00026071989 0.00026071989 0.00040045214 5.1497323e-05
5100 100 0.66352492 0.66352492 0.35750241 0.015948709
5200 100 0.6922229 0.6922229 0.37176131 0.011025479
5300 100 0.76307067 0.76307067 0.40325027 0.010979511
5400 100 0.83871418 0.83871418 0.43756084 0.012600965
5500 100 0.93090048 0.93090048 0.4817574 0.012306942
5600 100 0.98338567 0.98338567 0.50374148 0.015434412
5700 100 1.0455442 1.0455442 0.53265847 0.017959409
5800 100 1.1081511 1.1081511 0.56112842 0.018832417
5900 100 1.1724309 1.1724309 0.59276447 0.019257973
6000 100 1.1914813 1.1914813 0.60201665 0.019694573
6100 100 1.2417733 1.2417733 0.62578893 0.019616524
6200 100 1.2612898 1.2612898 0.63503847 0.020442394
6300 100 1.2657345 1.2657345 0.63714395 0.020498843
6400 100 1.2678009 1.2678009 0.63828941 0.019900919
6500 100 1.284156 1.284156 0.64724666 0.020147256
6600 100 1.3090278 1.3090278 0.65925035 0.02136883
6700 100 1.3122075 1.3122075 0.66136807 0.020782325
6800 100 1.3147107 1.3147107 0.66026206 0.022887611
6900 100 1.3185295 1.3185295 0.66157265 0.021249838
7000 100 1.3232771 1.3232771 0.66334852 0.021738995
7100 100 1.3375003 1.3375003 0.67017176 0.021997185
7200 100 1.3349835 1.3349835 0.66895884 0.022149977
7300 100 1.3388711 1.3388711 0.67061163 0.021662545
7400 100 1.338676 1.338676 0.67074642 0.021076102
7500 100 1.3409052 1.3409052 0.67205098 0.021664853
7600 100 1.3499236 1.3499236 0.67612412 0.021653422
7700 100 1.3479719 1.3479719 0.67510646 0.021873569
7800 100 1.3489138 1.3489138 0.67563223 0.021419315
7900 100 1.357018 1.357018 0.6795804 0.022201202
8000 100 1.3540513 1.3540513 0.67843711 0.02275761
8100 100 1.3560429 1.3560429 0.67947065 0.022421723
8200 100 1.3590694 1.3590694 0.6806094 0.022004213
8300 100 1.3592154 1.3592154 0.68083948 0.021923269
8400 100 1.3601392 1.3601392 0.68121418 0.022155184
8500 100 1.3622149 1.3622149 0.6824182 0.022126924
8600 100 1.3651697 1.3651697 0.68397342 0.022195287
8700 100 1.3679254 1.3679254 0.68540978 0.023609651
8800 100 1.3686254 1.3686254 0.68559712 0.02242291
8900 100 1.3761277 1.3761277 0.68897201 0.023594162
9000 100 1.379968 1.379968 0.69045216 0.022516846
9100 100 1.3784732 1.3784732 0.68955121 0.022836115
9200 100 1.376848 1.376848 0.6885551 0.02279321
9300 100 1.3799231 1.3799231 0.68964009 0.023105818
9400 100 1.3817992 1.3817992 0.69057466 0.023062265
9500 100 1.3836544 1.3836544 0.69156755 0.024363244
9600 100 1.388032 1.388032 0.69348762 0.024930983
9700 100 1.3943738 1.3943738 0.6965703 0.024448451
9800 100 1.3963094 1.3963094 0.6971039 0.02341203
9900 100 1.3995489 1.3995489 0.69881652 0.023502542
10000 100 1.3974742 1.3974742 0.69765474 0.02340004
Loop time of 0.18267 on 4 procs for 5000 steps with 100 atoms
Performance: 11824571.055 tau/day, 27371.692 timesteps/s
99.1% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.0010765 | 0.012038 | 0.023519 | 9.9 | 6.59
Neigh | 0.0057316 | 0.010541 | 0.015351 | 4.6 | 5.77
Comm | 0.0067229 | 0.017007 | 0.028509 | 7.8 | 9.31
Output | 0.0011928 | 0.002021 | 0.0027668 | 1.6 | 1.11
Modify | 0.009697 | 0.053707 | 0.098413 | 19.0 | 29.40
Other | | 0.08736 | | | 47.82
Nlocal: 25 ave 51 max 0 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Nghost: 3.25 ave 8 max 0 min
Histogram: 2 0 0 0 0 0 1 0 0 1
Neighs: 46.75 ave 104 max 0 min
Histogram: 2 0 0 0 0 0 0 1 0 1
Total # of neighbors = 187
Ave neighs/atom = 1.87
Neighbor list builds = 633
Dangerous builds = 0
region container delete
region container block -6 6 -6 6 -6 6 units box
run 5000
Memory usage per processor = 5.16122 Mbytes
Step Atoms Temp c_1 c_2 Press
10000 100 1.3974742 1.3974742 0.69765474 0.023347613
10100 100 0.34944285 0.34944285 0.20251378 0.019176827
10200 100 0.22524385 0.22524385 0.14368424 0.0033260831
10300 100 0.15243438 0.15243438 0.11070165 0.0064816535
10400 100 0.1143586 0.1143586 0.087867032 0.0024091961
10500 100 0.092025102 0.092025102 0.071291506 0.0030683413
10600 100 0.071051442 0.071051442 0.05700858 0.00100243
10700 100 0.058346771 0.058346771 0.04843626 0.0006073275
10800 100 0.048700232 0.048700232 0.039550383 0.00091511006
10900 100 0.036880936 0.036880936 0.029482183 0.0011698854
11000 100 0.028768807 0.028768807 0.023865852 0.0011980794
11100 100 0.022823005 0.022823005 0.018819891 0.0004639259
11200 100 0.016954703 0.016954703 0.014075803 0.00085142865
11300 100 0.015359685 0.015359685 0.01295219 0.00026241662
11400 100 0.012748378 0.012748378 0.011085291 0.00045626939
11500 100 0.010464459 0.010464459 0.0087024732 0.00029325411
11600 100 0.0099186727 0.0099186727 0.0080127406 0.00031388584
11700 100 0.0088308874 0.0088308874 0.0072317369 0.00017850972
11800 100 0.0081740195 0.0081740195 0.0066522963 0.00012282618
11900 100 0.0079005289 0.0079005289 0.0063346391 0.00010630403
12000 100 0.0066277573 0.0066277573 0.0054122601 5.4791661e-05
12100 100 0.00567928 0.00567928 0.0047331385 9.2668647e-05
12200 100 0.005282803 0.005282803 0.0043827202 8.7820361e-05
12300 100 0.0051590302 0.0051590302 0.0042806737 6.5433983e-05
12400 100 0.0049013329 0.0049013329 0.0040882737 6.2007733e-05
12500 100 0.0044725745 0.0044725745 0.0037535523 6.1132729e-05
12600 100 0.0043131884 0.0043131884 0.0035845765 5.3375706e-05
12700 100 0.0042020236 0.0042020236 0.0034902096 0.0001192142
12800 100 0.0041367453 0.0041367453 0.003433341 0.00011052418
12900 100 0.0039862367 0.0039862367 0.0033026224 5.2674711e-05
13000 100 0.0033163769 0.0033163769 0.0028118123 5.9042575e-05
13100 100 0.0030645983 0.0030645983 0.002571872 4.9521551e-05
13200 100 0.002808301 0.002808301 0.0023652684 3.4748246e-05
13300 100 0.002556475 0.002556475 0.0021699595 0.00042840611
13400 100 0.0023430405 0.0023430405 0.0019913198 2.2687303e-05
13500 100 0.0021422817 0.0021422817 0.0018017112 -6.7761855e-06
13600 100 0.0020993702 0.0020993702 0.001749657 2.5979707e-05
13700 100 0.0019871396 0.0019871396 0.0016647634 5.754995e-05
13800 100 0.0017311886 0.0017311886 0.0014696399 2.1585018e-05
13900 100 0.0016249641 0.0016249641 0.0013982224 2.0108931e-05
14000 100 0.0015874763 0.0015874763 0.0013613318 0.00018348921
14100 100 0.0013772541 0.0013772541 0.0012193388 1.9336869e-05
14200 100 0.0013587865 0.0013587865 0.0012054213 1.807845e-05
14300 100 0.0011824329 0.0011824329 0.0010348168 0.00017307518
14400 100 0.0011387278 0.0011387278 0.0010010725 1.4091757e-05
14500 100 0.0010441599 0.0010441599 0.00092205881 1.3630652e-05
14600 100 0.00096839518 0.00096839518 0.00086828535 1.2437299e-05
14700 100 0.00094215882 0.00094215882 0.00084418599 5.3989122e-05
14800 100 0.00077297853 0.00077297853 0.00070382005 8.5049867e-06
14900 100 0.00072181281 0.00072181281 0.00066110432 8.9324335e-06
15000 100 0.00070122327 0.00070122327 0.00063826734 3.4876262e-05
Loop time of 0.0815294 on 4 procs for 5000 steps with 100 atoms
Performance: 26493517.176 tau/day, 61327.586 timesteps/s
97.8% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.00076294 | 0.0033154 | 0.0062585 | 4.3 | 4.07
Neigh | 0.0010953 | 0.0020078 | 0.002914 | 2.0 | 2.46
Comm | 0.0021389 | 0.012184 | 0.023433 | 9.1 | 14.94
Output | 0.0011332 | 0.0014591 | 0.0017147 | 0.7 | 1.79
Modify | 0.00083971 | 0.017889 | 0.035367 | 12.7 | 21.94
Other | | 0.04467 | | | 54.79
Nlocal: 25 ave 54 max 0 min
Histogram: 2 0 0 0 0 0 0 0 1 1
Nghost: 3.75 ave 8 max 0 min
Histogram: 2 0 0 0 0 0 0 0 1 1
Neighs: 37.5 ave 97 max 0 min
Histogram: 2 0 0 0 0 1 0 0 0 1
Total # of neighbors = 150
Ave neighs/atom = 1.5
Neighbor list builds = 120
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
Memory usage per processor = 5.16122 Mbytes
Step Atoms Temp c_1 c_2 Press
15000 100 0.00070122327 0.00070122327 0.00063826734 3.4742207e-05
15100 100 1.1981004 1.1981004 0.74046013 0.017300203
15200 100 1.2197457 1.2197457 0.75847511 0.016724637
15300 100 1.1794198 1.1794198 0.77076582 0.017228755
15400 100 1.4027714 1.4027714 0.87950036 0.021028602
15500 100 1.5514702 1.5514702 0.95040716 0.019935207
15600 100 1.8360404 1.8360404 1.0987247 0.02494663
15700 100 2.0317625 2.0317625 1.2004001 0.029286087
15800 100 2.0478625 2.0478625 1.189893 0.031660426
15900 100 2.1289888 2.1289888 1.2083316 0.028754408
16000 100 2.2261493 2.2261493 1.2550891 0.030665647
16100 100 2.3005184 2.3005184 1.29238 0.036511242
16200 100 2.4515818 2.4515818 1.3563253 0.033787104
16300 100 2.4524614 2.4524614 1.3571527 0.031905963
16400 100 2.5592541 2.5592541 1.405001 0.035688651
16500 100 2.5311864 2.5311864 1.3918694 0.032451265
16600 100 2.6471904 2.6471904 1.4481739 0.034763978
16700 100 2.7024085 2.7024085 1.4785065 0.037514299
16800 100 2.8116979 2.8116979 1.5403269 0.03585152
16900 100 2.9095374 2.9095374 1.5962283 0.038244982
17000 100 2.9228985 2.9228985 1.5978628 0.037971615
17100 100 2.983589 2.983589 1.6205713 0.038332341
17200 100 3.1245984 3.1245984 1.6925827 0.042532223
17300 100 3.1060575 3.1060575 1.6713928 0.052589575
17400 100 3.2494904 3.2494904 1.7567188 0.044783721
17500 100 3.2313349 3.2313349 1.7549177 0.044959213
17600 100 3.3928412 3.3928412 1.822978 0.052512199
17700 100 3.3064729 3.3064729 1.7924768 0.046624738
17800 100 3.1907518 3.1907518 1.7406131 0.042864325
17900 100 3.0224556 3.0224556 1.6641648 0.040151025
18000 100 3.105271 3.105271 1.7045599 0.047137803
18100 100 3.0293425 3.0293425 1.6626024 0.04198758
18200 100 3.139773 3.139773 1.7310307 0.040137164
18300 100 2.9732894 2.9732894 1.6555933 0.03777758
18400 100 3.1250324 3.1250324 1.739812 0.038542298
18500 100 3.1687407 3.1687407 1.7593494 0.041591022
18600 100 3.2880821 3.2880821 1.8169373 0.042503015
18700 100 3.4877047 3.4877047 1.9049979 0.048156272
18800 100 3.7982973 3.7982973 2.055323 0.049805341
18900 100 3.9922267 3.9922267 2.1260665 0.062688073
19000 100 3.8620284 3.8620284 2.0652184 0.064418518
19100 100 3.8757665 3.8757665 2.0615465 0.058600317
19200 100 3.9425495 3.9425495 2.1030375 0.053714175
19300 100 3.8589133 3.8589133 2.0485568 0.05531747
19400 100 3.9202395 3.9202395 2.0904529 0.056324297
19500 100 3.9748628 3.9748628 2.1114492 0.055590699
19600 100 3.8876771 3.8876771 2.0918436 0.052415532
19700 100 3.8975921 3.8975921 2.0755799 0.050647718
19800 100 3.7488333 3.7488333 2.0024562 0.056966734
19900 100 3.7818574 3.7818574 2.00915 0.050079148
20000 100 3.4510736 3.4510736 1.8525818 0.053548452
Loop time of 0.156607 on 4 procs for 5000 steps with 100 atoms
Performance: 13792452.627 tau/day, 31926.974 timesteps/s
98.5% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.0030923 | 0.0049732 | 0.0071678 | 2.1 | 3.18
Neigh | 0.012225 | 0.015592 | 0.017859 | 1.7 | 9.96
Comm | 0.034876 | 0.037526 | 0.040807 | 1.1 | 23.96
Output | 0.0013812 | 0.0015668 | 0.0017419 | 0.3 | 1.00
Modify | 0.026932 | 0.044011 | 0.054787 | 5.0 | 28.10
Other | | 0.05294 | | | 33.80
Nlocal: 25 ave 41 max 12 min
Histogram: 1 0 0 1 1 0 0 0 0 1
Nghost: 3.25 ave 6 max 1 min
Histogram: 1 0 1 0 0 0 1 0 0 1
Neighs: 35.75 ave 59 max 9 min
Histogram: 1 0 0 0 0 1 1 0 0 1
Total # of neighbors = 143
Ave neighs/atom = 1.43
Neighbor list builds = 917
Dangerous builds = 0
region container delete
region container block -6 6 -6 6 -6 6 units box
run 5000
Memory usage per processor = 5.16122 Mbytes
Step Atoms Temp c_1 c_2 Press
20000 100 3.4510736 3.4510736 1.8525818 0.053182767
20100 100 0.99241675 0.99241675 0.61590164 0.015233656
20200 100 0.92799489 0.92799489 0.55540992 0.011885237
20300 100 0.9171573 0.9171573 0.54477252 0.012926388
20400 100 0.86718407 0.86718407 0.5145422 0.011384414
20500 100 0.84470122 0.84470122 0.50181203 0.010482207
20600 100 0.93025469 0.93025469 0.53939952 0.011377044
20700 100 0.96631348 0.96631348 0.55772027 0.015287231
20800 100 0.90708015 0.90708015 0.52037018 0.014854537
20900 100 0.73319001 0.73319001 0.42824847 0.0092980012
21000 100 0.3371096 0.3371096 0.21272171 0.0061783554
21100 100 0.21771022 0.21771022 0.14128887 0.0082147558
21200 100 0.18133275 0.18133275 0.11945636 0.0055722731
21300 100 0.17117199 0.17117199 0.11048263 0.0027980106
21400 100 0.15741047 0.15741047 0.10346676 0.0023057723
21500 100 0.10045855 0.10045855 0.069905343 0.0023941181
21600 100 0.066094864 0.066094864 0.051285108 0.0022519002
21700 100 0.048622069 0.048622069 0.040662255 0.00073951939
21800 100 0.046829799 0.046829799 0.037431722 0.0015913976
21900 100 0.025308514 0.025308514 0.02092076 0.00064225773
22000 100 0.016326886 0.016326886 0.013588504 0.00087416572
22100 100 0.011892981 0.011892981 0.010417133 0.00080132313
22200 100 0.011974602 0.011974602 0.010342276 0.00044437732
22300 100 0.012567486 0.012567486 0.010294969 0.00048413872
22400 100 0.011676022 0.011676022 0.0091714238 0.00066567365
22500 100 0.0098737136 0.0098737136 0.0079252142 0.00024081335
22600 100 0.0052495523 0.0052495523 0.0047802341 0.00029167814
22700 100 0.0049396543 0.0049396543 0.0043570686 0.00019793167
22800 100 0.004469254 0.004469254 0.0038657445 0.00052965165
22900 100 0.0043837877 0.0043837877 0.0034611363 0.00045595698
23000 100 0.003439309 0.003439309 0.0028031344 0.00025784869
23100 100 0.0034805091 0.0034805091 0.0027537344 0.00012746906
23200 100 0.0045502061 0.0045502061 0.0032298328 0.00024006432
23300 100 0.0028553043 0.0028553043 0.0023107483 0.00012803066
23400 100 0.0022736412 0.0022736412 0.0018560302 0.0002706771
23500 100 0.0020966521 0.0020966521 0.0017106541 0.00014239612
23600 100 0.0018760993 0.0018760993 0.0015415318 0.00010892634
23700 100 0.0022362451 0.0022362451 0.0017014519 0.00012547256
23800 100 0.0017603403 0.0017603403 0.0014681398 0.00023372731
23900 100 0.0023396747 0.0023396747 0.0016700312 0.00017014305
24000 100 0.0012059144 0.0012059144 0.0009982224 3.6215959e-05
24100 100 0.0011739433 0.0011739433 0.00097155852 3.6169918e-05
24200 100 0.0011071139 0.0011071139 0.00092095478 8.8000847e-05
24300 100 0.0011078659 0.0011078659 0.00092073833 4.8706222e-05
24400 100 0.0011037562 0.0011037562 0.00091673546 3.7548502e-05
24500 100 0.00098422752 0.00098422752 0.00083054499 9.1151844e-05
24600 100 0.00097403646 0.00097403646 0.00082364881 5.0914687e-05
24700 100 0.00093082012 0.00093082012 0.00079047801 3.2230016e-05
24800 100 0.0009138973 0.0009138973 0.00075880177 2.8780789e-05
24900 100 0.0012881027 0.0012881027 0.00093025416 1.6385252e-05
25000 100 0.00076099168 0.00076099168 0.00065175575 9.417272e-06
Loop time of 0.0846543 on 4 procs for 5000 steps with 100 atoms
Performance: 25515528.493 tau/day, 59063.723 timesteps/s
98.9% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.0010469 | 0.0037468 | 0.0067947 | 4.3 | 4.43
Neigh | 0.0032442 | 0.0047541 | 0.0065064 | 2.0 | 5.62
Comm | 0.0085762 | 0.016923 | 0.024509 | 5.8 | 19.99
Output | 0.0011523 | 0.0014572 | 0.0016789 | 0.6 | 1.72
Modify | 0.0017715 | 0.016296 | 0.031399 | 11.1 | 19.25
Other | | 0.04148 | | | 49.00
Nlocal: 25 ave 50 max 0 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Nghost: 6 ave 13 max 0 min
Histogram: 2 0 0 0 0 0 0 0 1 1
Neighs: 39 ave 80 max 0 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Total # of neighbors = 156
Ave neighs/atom = 1.56
Neighbor list builds = 284
Dangerous builds = 0
Total wall time: 0:00:00

608
examples/granregion/log.6Oct16.granregion.funnel.g++.1
View File

@ -1,608 +0,0 @@
LAMMPS (5 Oct 2016)
# pour particles into cone-shaped funnel, settle them, let them run out bottom
variable name string funnel_pour
thermo_modify flush yes
units si
variable PI equal 3.141592653589
variable seed equal 14314
###############################################
# Geometry-related parameters
###############################################
variable xlo equal 10
variable xhi equal 40
variable ylo equal 10
variable yhi equal 40
variable zlo equal -20
variable zhi equal 50
variable xc equal 25
variable yc equal 25
variable zconehi equal 50
variable zconelo equal 10
variable zcyllo equal 0
variable radconelo equal 2
variable radconehi equal 20
################################################
# Particle sizes
################################################
variable rlo equal 0.25
variable rhi equal 0.5
variable dlo equal 2.0*${rlo}
variable dlo equal 2.0*0.25
variable dhi equal 2.0*${rhi}
variable dhi equal 2.0*0.5
variable skin equal ${rhi}
variable skin equal 0.5
###############################################
# Granular contact parameters
###############################################
variable coeffRes equal 0.1
variable coeffFric equal 0.5
variable density equal 1.0
variable EYoung equal 10^5
variable Poisson equal 2.0/7.0
variable GShear equal ${EYoung}/(2*(1+${Poisson}))
variable GShear equal 100000/(2*(1+${Poisson}))
variable GShear equal 100000/(2*(1+0.285714285714286))
variable gravity equal 1.0
variable reff equal 0.5*(${rhi}+${rlo})
variable reff equal 0.5*(0.5+${rlo})
variable reff equal 0.5*(0.5+0.25)
variable meff equal ${density}*4.0/3.0*${PI}*${reff}^3
variable meff equal 1*4.0/3.0*${PI}*${reff}^3
variable meff equal 1*4.0/3.0*3.141592653589*${reff}^3
variable meff equal 1*4.0/3.0*3.141592653589*0.375^3
variable min_mass equal ${density}*4.0/3.0*${PI}*${rlo}*${rlo}*${rlo}
variable min_mass equal 1*4.0/3.0*${PI}*${rlo}*${rlo}*${rlo}
variable min_mass equal 1*4.0/3.0*3.141592653589*${rlo}*${rlo}*${rlo}
variable min_mass equal 1*4.0/3.0*3.141592653589*0.25*${rlo}*${rlo}
variable min_mass equal 1*4.0/3.0*3.141592653589*0.25*0.25*${rlo}
variable min_mass equal 1*4.0/3.0*3.141592653589*0.25*0.25*0.25
variable max_mass equal ${density}*4.0/3.0*${PI}*${rhi}*${rhi}*${rhi}
variable max_mass equal 1*4.0/3.0*${PI}*${rhi}*${rhi}*${rhi}
variable max_mass equal 1*4.0/3.0*3.141592653589*${rhi}*${rhi}*${rhi}
variable max_mass equal 1*4.0/3.0*3.141592653589*0.5*${rhi}*${rhi}
variable max_mass equal 1*4.0/3.0*3.141592653589*0.5*0.5*${rhi}
variable max_mass equal 1*4.0/3.0*3.141592653589*0.5*0.5*0.5
## Typical way to set kn, kt, etc.:
variable kn equal 4.0*${GShear}/(3*(1-${Poisson}))
variable kn equal 4.0*38888.8888888889/(3*(1-${Poisson}))
variable kn equal 4.0*38888.8888888889/(3*(1-0.285714285714286))
variable kt equal 4.0*${GShear}/(2-${Poisson})
variable kt equal 4.0*38888.8888888889/(2-${Poisson})
variable kt equal 4.0*38888.8888888889/(2-0.285714285714286)
variable a equal (-2.0*log(${coeffRes})/${PI})^2
variable a equal (-2.0*log(0.1)/${PI})^2
variable a equal (-2.0*log(0.1)/3.141592653589)^2
variable gamma_n equal sqrt($a*2*${kn}/${min_mass}/(1+0.25*$a))
variable gamma_n equal sqrt(0.405284734569556*2*${kn}/${min_mass}/(1+0.25*$a))
variable gamma_n equal sqrt(0.405284734569556*2*72592.5925925926/${min_mass}/(1+0.25*$a))
variable gamma_n equal sqrt(0.405284734569556*2*72592.5925925926/0.0654498469497708/(1+0.25*$a))
variable gamma_n equal sqrt(0.405284734569556*2*72592.5925925926/0.0654498469497708/(1+0.25*0.405284734569556))
variable gamma_t equal ${gamma_n}*0.5
variable gamma_t equal 903.503751814138*0.5
variable tcol equal ${PI}/sqrt(2*${kn}/${min_mass}-${gamma_n}/4.0)
variable tcol equal 3.141592653589/sqrt(2*${kn}/${min_mass}-${gamma_n}/4.0)
variable tcol equal 3.141592653589/sqrt(2*72592.5925925926/${min_mass}-${gamma_n}/4.0)
variable tcol equal 3.141592653589/sqrt(2*72592.5925925926/0.0654498469497708-${gamma_n}/4.0)
variable tcol equal 3.141592653589/sqrt(2*72592.5925925926/0.0654498469497708-903.503751814138/4.0)
variable dt equal ${tcol}*0.05
variable dt equal 0.00210943016014969*0.05
timestep ${dt}
timestep 0.000105471508007485
###############################################
variable dumpfreq equal 1000
variable logfreq equal 1000
newton off
atom_style sphere
boundary p p f
region boxreg block ${xlo} ${xhi} ${ylo} ${yhi} ${zlo} ${zhi}
region boxreg block 10 ${xhi} ${ylo} ${yhi} ${zlo} ${zhi}
region boxreg block 10 40 ${ylo} ${yhi} ${zlo} ${zhi}
region boxreg block 10 40 10 ${yhi} ${zlo} ${zhi}
region boxreg block 10 40 10 40 ${zlo} ${zhi}
region boxreg block 10 40 10 40 -20 ${zhi}
region boxreg block 10 40 10 40 -20 50
create_box 1 boxreg
Created orthogonal box = (10 10 -20) to (40 40 50)
1 by 1 by 1 MPI processor grid
pair_style gran/hertz/history ${kn} ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1
pair_style gran/hertz/history 72592.5925925926 ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1
pair_style gran/hertz/history 72592.5925925926 90740.7407407408 ${gamma_n} ${gamma_t} ${coeffFric} 1
pair_style gran/hertz/history 72592.5925925926 90740.7407407408 903.503751814138 ${gamma_t} ${coeffFric} 1
pair_style gran/hertz/history 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 ${coeffFric} 1
pair_style gran/hertz/history 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 0.5 1
pair_coeff * *
neighbor ${skin} bin
neighbor 0.5 bin
thermo ${logfreq}
thermo 1000
comm_style brick
comm_modify mode multi group all vel yes
balance 1.1 shift xyz 20 1.1
Neighbor list info ...
2 neighbor list requests
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 0
ghost atom cutoff = 0
binsize = 30 -> bins = 1 1 3
fix bal all balance 10000 1.1 shift xyz 20 1.01
####################### Options specific to pouring #########################
# insertion region for fix/pour
region insreg cylinder z ${xc} ${yc} 10 30 50 side in units box
region insreg cylinder z 25 ${yc} 10 30 50 side in units box
region insreg cylinder z 25 25 10 30 50 side in units box
# define cone and cylinder regions - see lammps doc on region command
# note new open options
region cylreg cylinder z ${xc} ${yc} ${radconelo} ${zcyllo} ${zconelo} side in units box open 2 #Top is open
region cylreg cylinder z 25 ${yc} ${radconelo} ${zcyllo} ${zconelo} side in units box open 2
region cylreg cylinder z 25 25 ${radconelo} ${zcyllo} ${zconelo} side in units box open 2
region cylreg cylinder z 25 25 2 ${zcyllo} ${zconelo} side in units box open 2
region cylreg cylinder z 25 25 2 0 ${zconelo} side in units box open 2
region cylreg cylinder z 25 25 2 0 10 side in units box open 2
region conereg cone z ${xc} ${yc} ${radconelo} ${radconehi} ${zconelo} ${zconehi} side in units box open 1 open 2 #Bottom and top are open
region conereg cone z 25 ${yc} ${radconelo} ${radconehi} ${zconelo} ${zconehi} side in units box open 1 open 2
region conereg cone z 25 25 ${radconelo} ${radconehi} ${zconelo} ${zconehi} side in units box open 1 open 2
region conereg cone z 25 25 2 ${radconehi} ${zconelo} ${zconehi} side in units box open 1 open 2
region conereg cone z 25 25 2 20 ${zconelo} ${zconehi} side in units box open 1 open 2
region conereg cone z 25 25 2 20 10 ${zconehi} side in units box open 1 open 2
region conereg cone z 25 25 2 20 10 50 side in units box open 1 open 2
region hopreg union 2 conereg cylreg
fix grav all gravity ${gravity} vector 0 0 -1
fix grav all gravity 1 vector 0 0 -1
fix 1 all nve/sphere
fix hopper3 all wall/gran/region hertz/history ${kn} ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg
fix hopper3 all wall/gran/region hertz/history 72592.5925925926 ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg
fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg
fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 903.503751814138 ${gamma_t} ${coeffFric} 1 region hopreg
fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 ${coeffFric} 1 region hopreg
fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 0.5 1 region hopreg
fix ins all pour 2000 1 42424 region insreg diam range ${dlo} ${dhi} dens ${density} ${density}
fix ins all pour 2000 1 42424 region insreg diam range 0.5 ${dhi} dens ${density} ${density}
fix ins all pour 2000 1 42424 region insreg diam range 0.5 1 dens ${density} ${density}
fix ins all pour 2000 1 42424 region insreg diam range 0.5 1 dens 1 ${density}
fix ins all pour 2000 1 42424 region insreg diam range 0.5 1 dens 1 1
Particle insertion: 3000 every 59965 steps, 2000 by step 1
#dump 1 all custom ${dumpfreq} ${name}.dump # id type mass diameter x y z
#dump 2 all image 4000 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 zoom 3.0 # box no 0.0 axes no 0.0 0.0
#dump_modify 2 pad 6
thermo_style custom step cpu atoms ke
WARNING: New thermo_style command, previous thermo_modify settings will be lost (../output.cpp:690)
thermo_modify flush yes lost warn
# Initial run to fill up the cone
run 20000
Neighbor list info ...
2 neighbor list requests
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 1.5
ghost atom cutoff = 1.5
binsize = 0.75 -> bins = 40 40 94
Memory usage per processor = 3.59417 Mbytes
Step CPU Atoms KinEng
0 0 0 -0
1000 0.54582715 2000 -0
2000 0.93155909 2000 -0
3000 1.3159981 2000 -0
4000 1.697911 2000 -0
5000 2.080133 2000 -0
6000 2.461525 2000 -0
7000 2.842278 2000 -0
8000 3.222302 2000 -0
9000 3.6018171 2000 -0
10000 3.9843922 2000 -0
11000 4.363066 2000 -0
12000 4.743022 2000 -0
13000 5.121953 2000 -0
14000 5.5021431 2000 -0
15000 5.8807089 2000 -0
16000 6.2604752 2000 -0
17000 6.640244 2000 -0
18000 7.0199981 2000 -0
19000 7.40029 2000 -0
20000 7.7834539 2000 -0
Loop time of 7.78348 on 1 procs for 20000 steps with 2000 atoms
99.9% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.64588 | 0.64588 | 0.64588 | 0.0 | 8.30
Neigh | 0.097229 | 0.097229 | 0.097229 | 0.0 | 1.25
Comm | 0.011505 | 0.011505 | 0.011505 | 0.0 | 0.15
Output | 0.00041127 | 0.00041127 | 0.00041127 | 0.0 | 0.01
Modify | 6.8117 | 6.8117 | 6.8117 | 0.0 | 87.51
Other | | 0.2168 | | | 2.79
Nlocal: 2000 ave 2000 max 2000 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: 1537 ave 1537 max 1537 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 1537
Ave neighs/atom = 0.7685
Neighbor list builds = 69
Dangerous builds = 0
unfix ins
run 150000
Neighbor list info ...
2 neighbor list requests
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 1.49993
ghost atom cutoff = 1.49993
binsize = 0.749963 -> bins = 41 41 94
Memory usage per processor = 9.40639 Mbytes
Step CPU Atoms KinEng
20000 0 2000 6443.7665
21000 0.37979388 2000 6572.3531
22000 0.76149178 2000 6723.8376
23000 1.1449339 2000 6853.1812
24000 1.529017 2000 6976.0209
25000 1.9145579 2000 7096.9955
26000 2.30124 2000 7215.5795
27000 2.6893978 2000 7349.2382
28000 3.0777299 2000 7471.8719
29000 3.4699018 2000 7574.7988
30000 3.8656738 2000 7660.2353
31000 4.2606828 2000 7703.5736
32000 4.6632309 2000 7643.5299
33000 5.0728998 2000 7520.14
34000 5.4878559 2000 7372.2247
35000 5.910604 2000 7192.1639
36000 6.340683 2000 6985.7075
37000 6.8159268 2000 6858.944
38000 7.2553098 2000 6717.0485
39000 7.699847 2000 6541.6874
40000 8.1524599 2000 6382.1661
41000 8.6083429 2000 6235.6681
42000 9.0669999 2000 6103.095
43000 9.5359929 2000 5951.0523
44000 10.012767 2000 5811.0158
45000 10.497891 2000 5627.7273
46000 10.988827 2000 5471.7262
47000 11.48741 2000 5299.1205
48000 11.990619 2000 5164.1642
49000 12.497663 2000 5006.5014
50000 13.020399 2000 4872.2336
51000 13.548012 2000 4694.5332
52000 14.082238 2000 4515.5164
53000 14.622731 2000 4384.7531
54000 15.170292 2000 4215.1354
55000 15.721908 2000 4063.0658
56000 16.285099 2000 3895.7872
57000 16.858606 2000 3693.0537
58000 17.440427 2000 3514.887
59000 18.03239 2000 3268.5625
60000 18.640969 2000 3049.7365
61000 19.245721 2000 2885.6786
62000 19.85574 2000 2652.9108
63000 20.47405 2000 2408.6484
64000 21.10165 2000 2126.9549
65000 21.743939 2000 1879.2829
66000 22.39462 2000 1645.0406
67000 23.059044 2000 1425.8023
68000 23.730976 2000 1160.2206
69000 24.410132 2000 961.78467
70000 25.096468 2000 785.64232
71000 25.778622 2000 626.09642
72000 26.474474 2000 468.40645
73000 27.171065 2000 358.58331
74000 27.860177 2000 299.43443
75000 28.544588 2000 246.40717
76000 29.226358 2000 206.30408
77000 29.902697 2000 176.97739
78000 30.577693 2000 144.25328
79000 31.269697 2000 115.11502
80000 31.977588 2000 97.780887
81000 32.685445 2000 82.593472
82000 33.397946 2000 72.226521
83000 34.114464 2000 62.978026
84000 34.831341 2000 55.350711
85000 35.545558 2000 51.162661
86000 36.266238 2000 46.100957
87000 36.99804 2000 41.19148
88000 37.743379 2000 36.31567
89000 38.499655 2000 32.456379
90000 39.270287 2000 30.16589
91000 40.035401 2000 27.36473
92000 40.799095 2000 25.488138
93000 41.564371 2000 23.674866
94000 42.335499 2000 22.219066
95000 43.114508 2000 20.982603
96000 43.897793 2000 19.840979
97000 44.685675 2000 19.092279
98000 45.483452 2000 18.20277
99000 46.282718 2000 17.512786
100000 47.085373 2000 16.921053
101000 47.888376 2000 16.228234
102000 48.698546 2000 15.958752
103000 49.51312 2000 15.640913
104000 50.330832 2000 14.016542
105000 51.146589 2000 13.484725
106000 51.96128 2000 13.369222
107000 52.781047 2000 12.965898
108000 53.604374 2000 12.268212
109000 54.424389 2000 11.492904
110000 55.253544 2000 11.110936
111000 56.077677 2000 10.05383
112000 56.904333 2000 10.159311
113000 57.729366 2000 10.071694
114000 58.559509 2000 9.820289
115000 59.391732 2000 9.4736012
116000 60.221045 2000 9.5616457
117000 61.052557 2000 8.6478552
118000 61.890195 2000 8.7425719
119000 62.726358 2000 8.4741204
120000 63.565646 2000 7.772287
121000 64.397804 2000 6.9466866
122000 65.231394 2000 6.7645153
123000 66.064887 2000 6.6568629
124000 66.901915 2000 6.7578346
125000 67.741833 2000 6.7845523
126000 68.582414 2000 6.8385357
127000 69.421944 2000 6.8984218
128000 70.262972 2000 7.031649
129000 71.108668 2000 6.5894805
130000 71.954121 2000 6.6452991
131000 72.795366 2000 6.7278453
132000 73.639866 2000 6.679577
133000 74.484945 2000 6.8049542
134000 75.326506 2000 6.9015567
135000 76.171268 2000 7.2052436
136000 77.015739 2000 7.5532841
137000 77.861613 2000 7.2577958
138000 78.706479 2000 7.5218509
139000 79.549466 2000 7.5221639
140000 80.398284 2000 7.6657717
141000 81.240794 2000 7.9761942
142000 82.087164 2000 8.2314258
143000 82.931215 2000 8.3019975
144000 83.777896 2000 8.0179905
145000 84.622383 2000 8.2517491
146000 85.469753 2000 6.9481522
147000 86.315756 2000 6.6131212
148000 87.164711 2000 6.7706881
149000 88.012004 2000 6.8104528
150000 88.861557 2000 6.7339102
151000 89.708494 2000 6.4777998
152000 90.558437 2000 6.3011889
153000 91.40365 2000 6.3101502
154000 92.249997 2000 6.5542552
155000 93.099774 2000 6.7687268
156000 93.945557 2000 6.7974687
157000 94.795065 2000 6.4615869
158000 95.645761 2000 6.5566144
159000 96.495711 2000 6.4371
160000 97.349979 2000 6.4540668
161000 98.19875 2000 6.6987231
162000 99.049934 2000 6.2464506
163000 99.902813 2000 4.7573102
164000 100.75416 2000 4.7782706
165000 101.60479 2000 4.9414064
166000 102.45183 2000 4.970526
167000 103.30172 2000 5.1492473
168000 104.15283 2000 5.3633229
169000 105.00583 2000 4.3464936
170000 105.85919 2000 3.6784016
Loop time of 105.859 on 1 procs for 150000 steps with 2000 atoms
99.9% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 46.786 | 46.786 | 46.786 | -nan | 44.20
Neigh | 0.88556 | 0.88556 | 0.88556 | 0.0 | 0.84
Comm | 0.080127 | 0.080127 | 0.080127 | 0.0 | 0.08
Output | 0.0033967 | 0.0033967 | 0.0033967 | 0.0 | 0.00
Modify | 56.418 | 56.418 | 56.418 | 0.0 | 53.29
Other | | 1.687 | | | 1.59
Nlocal: 2000 ave 2000 max 2000 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: 15507 ave 15507 max 15507 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 15507
Ave neighs/atom = 7.7535
Neighbor list builds = 401
Dangerous builds = 0
# remove "plug" - need to redefine cylinder region & union
region cylreg delete
region hopreg delete
region cylreg cylinder z ${xc} ${yc} ${radconelo} ${zcyllo} ${zconelo} side in units box open 1 open 2 #Bottom & top are open
region cylreg cylinder z 25 ${yc} ${radconelo} ${zcyllo} ${zconelo} side in units box open 1 open 2
region cylreg cylinder z 25 25 ${radconelo} ${zcyllo} ${zconelo} side in units box open 1 open 2
region cylreg cylinder z 25 25 2 ${zcyllo} ${zconelo} side in units box open 1 open 2
region cylreg cylinder z 25 25 2 0 ${zconelo} side in units box open 1 open 2
region cylreg cylinder z 25 25 2 0 10 side in units box open 1 open 2
region hopreg union 2 cylreg conereg
unfix hopper3
fix hopper3 all wall/gran/region hertz/history ${kn} ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg
fix hopper3 all wall/gran/region hertz/history 72592.5925925926 ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg
fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg
fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 903.503751814138 ${gamma_t} ${coeffFric} 1 region hopreg
fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 ${coeffFric} 1 region hopreg
fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 0.5 1 region hopreg
run 100000
Memory usage per processor = 9.40667 Mbytes
Step CPU Atoms KinEng
170000 0 2000 3.6784016
171000 0.84847808 2000 4.3936331
172000 1.6901879 2000 5.5750342
173000 2.523411 2000 6.8205762
174000 3.3501492 2000 8.9700613
175000 4.1766891 2000 11.336633
176000 4.9954321 2000 14.225242
177000 5.814229 2000 17.653262
178000 6.630548 2000 21.796078
179000 7.4493361 2000 26.660801
180000 8.2656369 2000 32.428193
181000 9.069953 2000 39.229088
182000 9.8759181 2000 46.242732
183000 10.674972 2000 54.604245
184000 11.47082 2000 63.96931
185000 12.259916 2000 74.132316
186000 13.046788 2000 84.690798
187000 13.832446 2000 95.486707
188000 14.612976 2000 106.68052
189000 15.391779 2000 118.91376
190000 16.160107 2000 131.90023
191000 16.919573 2000 146.30664
192000 17.677855 2000 161.10142
193000 18.4352 2000 174.91947
194000 19.188156 2000 191.47629
195000 19.937255 2000 208.19912
196000 20.687716 2000 224.80045
197000 21.43754 2000 243.29637
198000 22.18579 2000 262.88685
199000 22.932473 2000 282.34797
200000 23.680828 2000 302.78689
201000 24.428559 2000 323.48767
202000 25.167341 2000 345.99414
203000 25.904465 2000 368.54389
204000 26.635727 2000 393.49643
205000 27.366891 2000 417.82722
206000 28.094282 2000 443.67976
207000 28.821021 2000 470.35934
208000 29.545596 2000 499.01368
209000 30.267439 2000 528.99746
210000 30.993287 2000 561.03931
211000 31.713729 2000 594.0482
212000 32.42933 2000 628.20118
213000 33.14608 2000 662.585
214000 33.863882 2000 697.41408
215000 34.580495 2000 733.36799
216000 35.302571 2000 770.46796
217000 36.023821 2000 806.72007
218000 36.74189 2000 844.06965
219000 37.460105 2000 884.31774
220000 38.177705 2000 926.23771
221000 38.886587 2000 970.02095
222000 39.594003 2000 1015.3938
223000 40.29579 2000 1061.1281
224000 41.001112 2000 1107.9962
225000 41.706489 2000 1155.3656
226000 42.417622 1998 1196.6939
227000 43.133238 1996 1240.8434
228000 43.844991 1990 1260.0436
229000 44.545565 1986 1280.0431
230000 45.246651 1974 1285.222
231000 45.934355 1970 1311.8189
232000 46.624066 1960 1300.7922
233000 47.310339 1943 1282.113
234000 47.993433 1932 1261.0871
235000 48.66937 1918 1211.0667
236000 49.332954 1911 1232.6411
237000 49.99742 1898 1209.112
238000 50.664096 1888 1189.4002
239000 51.336205 1875 1151.415
240000 52.010198 1863 1108.0821
241000 52.680788 1856 1090.2279
242000 53.343069 1843 1062.9726
243000 53.996768 1830 1016.0933
244000 54.635882 1825 1023.5568
245000 55.271259 1817 1012.2897
246000 55.902793 1811 1019.8355
247000 56.541437 1802 996.81934
248000 57.182244 1793 971.29353
249000 57.827453 1785 947.98166
250000 58.473311 1771 898.58408
251000 59.1075 1762 851.46342
252000 59.73473 1754 826.46301
253000 60.362094 1747 808.08292
254000 60.989489 1737 778.86892
255000 61.616293 1720 702.90046
256000 62.243096 1709 665.14293
257000 62.866596 1703 628.63036
258000 63.48969 1702 645.42118
259000 64.119075 1696 617.03362
260000 64.752187 1692 607.96874
261000 65.374973 1690 619.83155
262000 65.991365 1688 622.09585
263000 66.608686 1682 612.86762
264000 67.220696 1681 636.53769
265000 67.830797 1678 638.33305
266000 68.439964 1675 635.97419
267000 69.043459 1672 634.91103
268000 69.643043 1669 638.50196
269000 70.250146 1667 646.16045
270000 70.86361 1664 659.62209
Loop time of 70.8636 on 1 procs for 100000 steps with 1664 atoms
99.9% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 33.501 | 33.501 | 33.501 | 0.0 | 47.27
Neigh | 0.63279 | 0.63279 | 0.63279 | 0.0 | 0.89
Comm | 0.055495 | 0.055495 | 0.055495 | 0.0 | 0.08
Output | 0.0021648 | 0.0021648 | 0.0021648 | 0.0 | 0.00
Modify | 35.602 | 35.602 | 35.602 | 0.0 | 50.24
Other | | 1.07 | | | 1.51
Nlocal: 1664 ave 1664 max 1664 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: 11687 ave 11687 max 11687 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 11687
Ave neighs/atom = 7.02344
Neighbor list builds = 261
Dangerous builds = 0
Total wall time: 0:03:04

608
examples/granregion/log.6Oct16.granregion.funnel.g++.4
View File

@ -1,608 +0,0 @@
LAMMPS (5 Oct 2016)
# pour particles into cone-shaped funnel, settle them, let them run out bottom
variable name string funnel_pour
thermo_modify flush yes
units si
variable PI equal 3.141592653589
variable seed equal 14314
###############################################
# Geometry-related parameters
###############################################
variable xlo equal 10
variable xhi equal 40
variable ylo equal 10
variable yhi equal 40
variable zlo equal -20
variable zhi equal 50
variable xc equal 25
variable yc equal 25
variable zconehi equal 50
variable zconelo equal 10
variable zcyllo equal 0
variable radconelo equal 2
variable radconehi equal 20
################################################
# Particle sizes
################################################
variable rlo equal 0.25
variable rhi equal 0.5
variable dlo equal 2.0*${rlo}
variable dlo equal 2.0*0.25
variable dhi equal 2.0*${rhi}
variable dhi equal 2.0*0.5
variable skin equal ${rhi}
variable skin equal 0.5
###############################################
# Granular contact parameters
###############################################
variable coeffRes equal 0.1
variable coeffFric equal 0.5
variable density equal 1.0
variable EYoung equal 10^5
variable Poisson equal 2.0/7.0
variable GShear equal ${EYoung}/(2*(1+${Poisson}))
variable GShear equal 100000/(2*(1+${Poisson}))
variable GShear equal 100000/(2*(1+0.285714285714286))
variable gravity equal 1.0
variable reff equal 0.5*(${rhi}+${rlo})
variable reff equal 0.5*(0.5+${rlo})
variable reff equal 0.5*(0.5+0.25)
variable meff equal ${density}*4.0/3.0*${PI}*${reff}^3
variable meff equal 1*4.0/3.0*${PI}*${reff}^3
variable meff equal 1*4.0/3.0*3.141592653589*${reff}^3
variable meff equal 1*4.0/3.0*3.141592653589*0.375^3
variable min_mass equal ${density}*4.0/3.0*${PI}*${rlo}*${rlo}*${rlo}
variable min_mass equal 1*4.0/3.0*${PI}*${rlo}*${rlo}*${rlo}
variable min_mass equal 1*4.0/3.0*3.141592653589*${rlo}*${rlo}*${rlo}
variable min_mass equal 1*4.0/3.0*3.141592653589*0.25*${rlo}*${rlo}
variable min_mass equal 1*4.0/3.0*3.141592653589*0.25*0.25*${rlo}
variable min_mass equal 1*4.0/3.0*3.141592653589*0.25*0.25*0.25
variable max_mass equal ${density}*4.0/3.0*${PI}*${rhi}*${rhi}*${rhi}
variable max_mass equal 1*4.0/3.0*${PI}*${rhi}*${rhi}*${rhi}
variable max_mass equal 1*4.0/3.0*3.141592653589*${rhi}*${rhi}*${rhi}
variable max_mass equal 1*4.0/3.0*3.141592653589*0.5*${rhi}*${rhi}
variable max_mass equal 1*4.0/3.0*3.141592653589*0.5*0.5*${rhi}
variable max_mass equal 1*4.0/3.0*3.141592653589*0.5*0.5*0.5
## Typical way to set kn, kt, etc.:
variable kn equal 4.0*${GShear}/(3*(1-${Poisson}))
variable kn equal 4.0*38888.8888888889/(3*(1-${Poisson}))
variable kn equal 4.0*38888.8888888889/(3*(1-0.285714285714286))
variable kt equal 4.0*${GShear}/(2-${Poisson})
variable kt equal 4.0*38888.8888888889/(2-${Poisson})
variable kt equal 4.0*38888.8888888889/(2-0.285714285714286)
variable a equal (-2.0*log(${coeffRes})/${PI})^2
variable a equal (-2.0*log(0.1)/${PI})^2
variable a equal (-2.0*log(0.1)/3.141592653589)^2
variable gamma_n equal sqrt($a*2*${kn}/${min_mass}/(1+0.25*$a))
variable gamma_n equal sqrt(0.405284734569556*2*${kn}/${min_mass}/(1+0.25*$a))
variable gamma_n equal sqrt(0.405284734569556*2*72592.5925925926/${min_mass}/(1+0.25*$a))
variable gamma_n equal sqrt(0.405284734569556*2*72592.5925925926/0.0654498469497708/(1+0.25*$a))
variable gamma_n equal sqrt(0.405284734569556*2*72592.5925925926/0.0654498469497708/(1+0.25*0.405284734569556))
variable gamma_t equal ${gamma_n}*0.5
variable gamma_t equal 903.503751814138*0.5
variable tcol equal ${PI}/sqrt(2*${kn}/${min_mass}-${gamma_n}/4.0)
variable tcol equal 3.141592653589/sqrt(2*${kn}/${min_mass}-${gamma_n}/4.0)
variable tcol equal 3.141592653589/sqrt(2*72592.5925925926/${min_mass}-${gamma_n}/4.0)
variable tcol equal 3.141592653589/sqrt(2*72592.5925925926/0.0654498469497708-${gamma_n}/4.0)
variable tcol equal 3.141592653589/sqrt(2*72592.5925925926/0.0654498469497708-903.503751814138/4.0)
variable dt equal ${tcol}*0.05
variable dt equal 0.00210943016014969*0.05
timestep ${dt}
timestep 0.000105471508007485
###############################################
variable dumpfreq equal 1000
variable logfreq equal 1000
newton off
atom_style sphere
boundary p p f
region boxreg block ${xlo} ${xhi} ${ylo} ${yhi} ${zlo} ${zhi}
region boxreg block 10 ${xhi} ${ylo} ${yhi} ${zlo} ${zhi}
region boxreg block 10 40 ${ylo} ${yhi} ${zlo} ${zhi}
region boxreg block 10 40 10 ${yhi} ${zlo} ${zhi}
region boxreg block 10 40 10 40 ${zlo} ${zhi}
region boxreg block 10 40 10 40 -20 ${zhi}
region boxreg block 10 40 10 40 -20 50
create_box 1 boxreg
Created orthogonal box = (10 10 -20) to (40 40 50)
1 by 1 by 4 MPI processor grid
pair_style gran/hertz/history ${kn} ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1
pair_style gran/hertz/history 72592.5925925926 ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1
pair_style gran/hertz/history 72592.5925925926 90740.7407407408 ${gamma_n} ${gamma_t} ${coeffFric} 1
pair_style gran/hertz/history 72592.5925925926 90740.7407407408 903.503751814138 ${gamma_t} ${coeffFric} 1
pair_style gran/hertz/history 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 ${coeffFric} 1
pair_style gran/hertz/history 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 0.5 1
pair_coeff * *
neighbor ${skin} bin
neighbor 0.5 bin
thermo ${logfreq}
thermo 1000
comm_style brick
comm_modify mode multi group all vel yes
balance 1.1 shift xyz 20 1.1
Neighbor list info ...
2 neighbor list requests
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 0
ghost atom cutoff = 0
binsize = 30 -> bins = 1 1 3
fix bal all balance 10000 1.1 shift xyz 20 1.01
####################### Options specific to pouring #########################
# insertion region for fix/pour
region insreg cylinder z ${xc} ${yc} 10 30 50 side in units box
region insreg cylinder z 25 ${yc} 10 30 50 side in units box
region insreg cylinder z 25 25 10 30 50 side in units box
# define cone and cylinder regions - see lammps doc on region command
# note new open options
region cylreg cylinder z ${xc} ${yc} ${radconelo} ${zcyllo} ${zconelo} side in units box open 2 #Top is open
region cylreg cylinder z 25 ${yc} ${radconelo} ${zcyllo} ${zconelo} side in units box open 2
region cylreg cylinder z 25 25 ${radconelo} ${zcyllo} ${zconelo} side in units box open 2
region cylreg cylinder z 25 25 2 ${zcyllo} ${zconelo} side in units box open 2
region cylreg cylinder z 25 25 2 0 ${zconelo} side in units box open 2
region cylreg cylinder z 25 25 2 0 10 side in units box open 2
region conereg cone z ${xc} ${yc} ${radconelo} ${radconehi} ${zconelo} ${zconehi} side in units box open 1 open 2 #Bottom and top are open
region conereg cone z 25 ${yc} ${radconelo} ${radconehi} ${zconelo} ${zconehi} side in units box open 1 open 2
region conereg cone z 25 25 ${radconelo} ${radconehi} ${zconelo} ${zconehi} side in units box open 1 open 2
region conereg cone z 25 25 2 ${radconehi} ${zconelo} ${zconehi} side in units box open 1 open 2
region conereg cone z 25 25 2 20 ${zconelo} ${zconehi} side in units box open 1 open 2
region conereg cone z 25 25 2 20 10 ${zconehi} side in units box open 1 open 2
region conereg cone z 25 25 2 20 10 50 side in units box open 1 open 2
region hopreg union 2 conereg cylreg
fix grav all gravity ${gravity} vector 0 0 -1
fix grav all gravity 1 vector 0 0 -1
fix 1 all nve/sphere
fix hopper3 all wall/gran/region hertz/history ${kn} ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg
fix hopper3 all wall/gran/region hertz/history 72592.5925925926 ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg
fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg
fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 903.503751814138 ${gamma_t} ${coeffFric} 1 region hopreg
fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 ${coeffFric} 1 region hopreg
fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 0.5 1 region hopreg
fix ins all pour 2000 1 42424 region insreg diam range ${dlo} ${dhi} dens ${density} ${density}
fix ins all pour 2000 1 42424 region insreg diam range 0.5 ${dhi} dens ${density} ${density}
fix ins all pour 2000 1 42424 region insreg diam range 0.5 1 dens ${density} ${density}
fix ins all pour 2000 1 42424 region insreg diam range 0.5 1 dens 1 ${density}
fix ins all pour 2000 1 42424 region insreg diam range 0.5 1 dens 1 1
Particle insertion: 3000 every 59965 steps, 2000 by step 1
#dump 1 all custom ${dumpfreq} ${name}.dump # id type mass diameter x y z
#dump 2 all image 4000 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 zoom 3.0 # box no 0.0 axes no 0.0 0.0
#dump_modify 2 pad 6
thermo_style custom step cpu atoms ke
WARNING: New thermo_style command, previous thermo_modify settings will be lost (../output.cpp:690)
thermo_modify flush yes lost warn
# Initial run to fill up the cone
run 20000
Neighbor list info ...
2 neighbor list requests
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 1.5
ghost atom cutoff = 1.5
binsize = 0.75 -> bins = 40 40 94
Memory usage per processor = 2.99539 Mbytes
Step CPU Atoms KinEng
0 0 0 -0
1000 0.53632808 2000 -0
2000 0.90599012 2000 -0
3000 1.2640941 2000 -0
4000 1.6225331 2000 -0
5000 1.9735272 2000 -0
6000 2.3156731 2000 -0
7000 2.6499262 2000 -0
8000 2.9751072 2000 -0
9000 3.2918322 2000 -0
10000 3.597712 2000 -0
11000 3.7157061 2000 -0
12000 3.833451 2000 -0
13000 3.9541111 2000 -0
14000 4.081727 2000 -0
15000 4.2142782 2000 -0
16000 4.3530872 2000 -0
17000 4.4987361 2000 -0
18000 4.6507492 2000 -0
19000 4.807373 2000 -0
20000 4.9710512 2000 -0
Loop time of 4.97109 on 4 procs for 20000 steps with 2000 atoms
98.5% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.067799 | 0.17326 | 0.37341 | 28.4 | 3.49
Neigh | 0.013881 | 0.025808 | 0.045841 | 7.5 | 0.52
Comm | 0.078163 | 0.1808 | 0.2915 | 21.0 | 3.64
Output | 0.0011413 | 0.0027029 | 0.0036721 | 1.8 | 0.05
Modify | 1.0146 | 1.8605 | 3.562 | 73.8 | 37.43
Other | | 2.728 | | | 54.88
Nlocal: 500 ave 505 max 493 min
Histogram: 1 0 0 0 0 1 0 1 0 1
Nghost: 159.25 ave 254 max 71 min
Histogram: 1 0 0 1 0 1 0 0 0 1
Neighs: 397.5 ave 616 max 214 min
Histogram: 1 0 1 0 0 0 1 0 0 1
Total # of neighbors = 1590
Ave neighs/atom = 0.795
Neighbor list builds = 69
Dangerous builds = 0
unfix ins
run 150000
Neighbor list info ...
2 neighbor list requests
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 1.49993
ghost atom cutoff = 1.49993
binsize = 0.749963 -> bins = 41 41 94
Memory usage per processor = 9.39737 Mbytes
Step CPU Atoms KinEng
20000 0 2000 6443.7665
21000 0.11240888 2000 6572.3531
22000 0.23014092 2000 6723.8376
23000 0.35371184 2000 6853.1812
24000 0.4838469 2000 6976.0209
25000 0.62193394 2000 7096.9955
26000 0.76781893 2000 7215.5795
27000 0.92212081 2000 7349.2382
28000 1.0841098 2000 7471.8719
29000 1.2593179 2000 7574.7988
30000 1.4459748 2000 7660.2353
31000 1.5759299 2000 7703.5736
32000 1.7189329 2000 7643.5299
33000 1.876133 2000 7520.14
34000 2.0453629 2000 7372.2247
35000 2.2281299 2000 7192.1638
36000 2.4208269 2000 6985.7056
37000 2.6258228 2000 6858.9422
38000 2.839473 2000 6717.0655
39000 3.065336 2000 6541.5809
40000 3.3090389 2000 6381.8513
41000 3.4969938 2000 6236.4297
42000 3.6888108 2000 6104.2528
43000 3.8874888 2000 5951.0314
44000 4.0956569 2000 5819.0972
45000 4.312974 2000 5620.6457
46000 4.5343778 2000 5479.332
47000 4.757262 2000 5295.328
48000 4.9850328 2000 5179.9559
49000 5.2210319 2000 5022.5562
50000 5.4699879 2000 4899.1332
51000 5.6774018 2000 4699.4456
52000 5.8900218 2000 4522.5719
53000 6.110677 2000 4402.8664
54000 6.3361218 2000 4256.1664
55000 6.5778289 2000 4093.6265
56000 6.8319149 2000 3933.0179
57000 7.0925779 2000 3738.4628
58000 7.3578169 2000 3535.7866
59000 7.6344049 2000 3298.4079
60000 7.9258108 2000 3058.9356
61000 8.1758959 2000 2888.0074
62000 8.4278228 2000 2652.4613
63000 8.6815088 2000 2435.0991
64000 8.9371588 2000 2147.9441
65000 9.208025 2000 1898.0657
66000 9.4795358 2000 1650.5794
67000 9.7519388 2000 1425.7284
68000 10.025867 2000 1193.3786
69000 10.313816 2000 940.55767
70000 10.610488 2000 761.5312
71000 10.879718 2000 599.1989
72000 11.154029 2000 453.25929
73000 11.424376 2000 345.73222
74000 11.697359 2000 273.72167
75000 11.966099 2000 222.44251
76000 12.230213 2000 190.79993
77000 12.481982 2000 157.71153
78000 12.73433 2000 131.99208
79000 12.986017 2000 111.10589
80000 13.243904 2000 96.736337
81000 13.500538 2000 81.24169
82000 13.765755 2000 66.640863
83000 14.032985 2000 53.07725
84000 14.308284 2000 45.942738
85000 14.586721 2000 38.811918
86000 14.861759 2000 34.59113
87000 15.135665 2000 31.04487
88000 15.417487 2000 27.659144
89000 15.698281 2000 24.596119
90000 15.97969 2000 22.004865
91000 16.266118 2000 20.541665
92000 16.557007 2000 18.938077
93000 16.846745 2000 17.293956
94000 17.133408 2000 16.443596
95000 17.42023 2000 15.518083
96000 17.709025 2000 14.264343
97000 18.001337 2000 13.410217
98000 18.292414 2000 13.036621
99000 18.583887 2000 12.523214
100000 18.880312 2000 12.371509
101000 19.176964 2000 11.828077
102000 19.474371 2000 11.510333
103000 19.770957 2000 11.289304
104000 20.070744 2000 10.370661
105000 20.372617 2000 10.217921
106000 20.673949 2000 9.3275222
107000 20.9765 2000 8.9156372
108000 21.276062 2000 8.5850821
109000 21.585305 2000 8.5326934
110000 21.89079 2000 8.0579504
111000 22.194207 2000 8.1084595
112000 22.501593 2000 7.9190174
113000 22.81251 2000 8.0127499
114000 23.118514 2000 8.1791911
115000 23.432862 2000 8.3333032
116000 23.735549 2000 8.4833817
117000 24.038329 2000 8.315498
118000 24.343247 2000 7.9460007
119000 24.643288 2000 7.5922134
120000 24.94731 2000 7.4089143
121000 25.253605 2000 7.5790659
122000 25.56672 2000 7.3778204
123000 25.870958 2000 7.1384456
124000 26.180729 2000 6.9151887
125000 26.493089 2000 6.4671685
126000 26.806734 2000 5.6773128
127000 27.10969 2000 5.5603057
128000 27.410973 2000 5.6376136
129000 27.712398 2000 5.5578044
130000 28.015943 2000 5.4632646
131000 28.319002 2000 4.9669466
132000 28.620558 2000 5.0191026
133000 28.923233 2000 4.7146653
134000 29.235178 2000 4.4835803
135000 29.542816 2000 4.5469703
136000 29.8518 2000 4.3349926
137000 30.159096 2000 4.423031
138000 30.464283 2000 4.3680646
139000 30.769279 2000 4.2461787
140000 31.074457 2000 4.4140001
141000 31.380334 2000 4.3991236
142000 31.683855 2000 4.572989
143000 31.987308 2000 4.7601702
144000 32.28998 2000 4.7790587
145000 32.594971 2000 4.8127728
146000 32.89855 2000 4.8750003
147000 33.205142 2000 4.9830109
148000 33.509096 2000 4.9960037
149000 33.812951 2000 5.2151503
150000 34.117585 2000 5.2745187
151000 34.420995 2000 4.8959892
152000 34.725788 2000 4.7600627
153000 35.032001 2000 4.6944719
154000 35.337093 2000 4.7647384
155000 35.645299 2000 4.312228
156000 35.953225 2000 3.8513036
157000 36.258107 2000 3.8798947
158000 36.570122 2000 3.7116749
159000 36.880424 2000 3.7246469
160000 37.187331 2000 3.8165318
161000 37.491939 2000 3.8954595
162000 37.806365 2000 4.0109691
163000 38.122006 2000 3.3864369
164000 38.437246 2000 3.4533589
165000 38.753073 2000 3.4967205
166000 39.068713 2000 3.5758702
167000 39.376388 2000 2.8913997
168000 39.685628 2000 2.507523
169000 39.99294 2000 2.4910068
170000 40.302393 2000 2.4992886
Loop time of 40.3024 on 4 procs for 150000 steps with 2000 atoms
99.2% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 7.9352 | 13.451 | 15.947 | 88.7 | 33.37
Neigh | 0.15394 | 0.23292 | 0.28243 | 10.0 | 0.58
Comm | 2.1471 | 3.534 | 4.4671 | 47.3 | 8.77
Output | 0.0070386 | 0.011774 | 0.021483 | 5.4 | 0.03
Modify | 10.816 | 14.404 | 16.047 | 55.2 | 35.74
Other | | 8.669 | | | 21.51
Nlocal: 500 ave 542 max 430 min
Histogram: 1 0 0 0 0 0 1 0 1 1
Nghost: 449.5 ave 679 max 208 min
Histogram: 1 0 0 0 1 0 1 0 0 1
Neighs: 4506.75 ave 5611 max 3508 min
Histogram: 1 0 1 0 0 0 1 0 0 1
Total # of neighbors = 18027
Ave neighs/atom = 9.0135
Neighbor list builds = 386
Dangerous builds = 0
# remove "plug" - need to redefine cylinder region & union
region cylreg delete
region hopreg delete
region cylreg cylinder z ${xc} ${yc} ${radconelo} ${zcyllo} ${zconelo} side in units box open 1 open 2 #Bottom & top are open
region cylreg cylinder z 25 ${yc} ${radconelo} ${zcyllo} ${zconelo} side in units box open 1 open 2
region cylreg cylinder z 25 25 ${radconelo} ${zcyllo} ${zconelo} side in units box open 1 open 2
region cylreg cylinder z 25 25 2 ${zcyllo} ${zconelo} side in units box open 1 open 2
region cylreg cylinder z 25 25 2 0 ${zconelo} side in units box open 1 open 2
region cylreg cylinder z 25 25 2 0 10 side in units box open 1 open 2
region hopreg union 2 cylreg conereg
unfix hopper3
fix hopper3 all wall/gran/region hertz/history ${kn} ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg
fix hopper3 all wall/gran/region hertz/history 72592.5925925926 ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg
fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg
fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 903.503751814138 ${gamma_t} ${coeffFric} 1 region hopreg
fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 ${coeffFric} 1 region hopreg
fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 0.5 1 region hopreg
run 100000
Memory usage per processor = 9.41929 Mbytes
Step CPU Atoms KinEng
170000 0 2000 2.4992886
171000 0.30864286 2000 3.6052039
172000 0.62273479 2000 4.8584577
173000 0.94411087 2000 6.5620833
174000 1.2588799 2000 8.8636423
175000 1.574302 2000 11.743197
176000 1.888201 2000 15.60405
177000 2.1948938 2000 20.29426
178000 2.508261 2000 25.069266
179000 2.8257489 2000 31.340924
180000 3.1444538 2000 38.454779
181000 3.4541628 2000 46.488676
182000 3.7632799 2000 55.279578
183000 4.0711808 2000 65.192327
184000 4.386853 2000 75.466011
185000 4.7000408 2000 86.06934
186000 5.00436 2000 97.157035
187000 5.3041189 2000 108.92242
188000 5.601872 2000 120.88599
189000 5.9027078 2000 134.09884
190000 6.2037618 2000 148.60143
191000 6.4879329 2000 163.96898
192000 6.7703898 2000 180.32931
193000 7.0603459 2000 198.83575
194000 7.3395619 2000 217.46631
195000 7.6245389 2000 235.34916
196000 7.911685 2000 253.61893
197000 8.1976559 2000 271.3908
198000 8.483418 2000 289.60064
199000 8.7664149 2000 309.44306
200000 9.0593698 2000 331.9367
201000 9.3373818 2000 354.86646
202000 9.612149 2000 380.56766
203000 9.8876739 2000 406.97399
204000 10.152671 2000 435.69917
205000 10.415859 2000 465.1954
206000 10.67967 2000 494.6045
207000 10.941435 2000 522.71704
208000 11.205367 2000 550.56072
209000 11.471415 2000 580.10547
210000 11.738137 2000 610.36222
211000 12.006432 2000 641.99128
212000 12.270102 2000 676.0736
213000 12.531937 2000 711.70118
214000 12.797442 2000 747.84561
215000 13.062646 2000 785.59575
216000 13.33019 2000 826.36549
217000 13.598467 2000 868.35085
218000 13.863022 2000 911.07041
219000 14.127777 2000 953.70251
220000 14.391496 2000 997.5717
221000 14.655347 2000 1043.5565
222000 14.923357 2000 1090.7944
223000 15.193349 2000 1140.1324
224000 15.462326 2000 1190.6956
225000 15.729748 1999 1238.1536
226000 15.996867 1998 1286.8076
227000 16.261762 1995 1326.9895
228000 16.527382 1989 1349.5997
229000 16.788356 1984 1370.593
230000 17.05426 1968 1344.3763
231000 17.320126 1962 1363.7958
232000 17.58387 1949 1340.1482
233000 17.850221 1940 1348.409
234000 18.116595 1929 1335.9703
235000 18.383276 1918 1328.201
236000 18.650066 1905 1309.6469
237000 18.916963 1896 1292.9758
238000 19.185209 1884 1266.3598
239000 19.453402 1872 1221.0069
240000 19.722178 1855 1166.1488
241000 19.98987 1842 1126.9482
242000 20.257783 1828 1107.128
243000 20.523743 1815 1060.6573
244000 20.793404 1805 1026.0259
245000 21.061462 1797 1009.4924
246000 21.325574 1790 995.26136
247000 21.587046 1782 976.04886
248000 21.840234 1778 989.11589
249000 22.09455 1762 903.62508
250000 22.356228 1748 852.03257
251000 22.602243 1738 807.41049
252000 22.852106 1722 738.82529
253000 23.097209 1712 706.05657
254000 23.341263 1696 626.53135
255000 23.58614 1692 613.89548
256000 23.83122 1686 598.9367
257000 24.076937 1683 589.27487
258000 24.321166 1681 591.42793
259000 24.566143 1678 595.25383
260000 24.820743 1677 617.50379
261000 25.057835 1675 623.39319
262000 25.294068 1673 627.08829
263000 25.526724 1669 623.52963
264000 25.766729 1667 626.44957
265000 26.005453 1664 631.58936
266000 26.244549 1660 605.22452
267000 26.478879 1657 611.76935
268000 26.71252 1655 611.73538
269000 26.951368 1652 624.58227
270000 27.186447 1648 625.97446
Loop time of 27.1865 on 4 procs for 100000 steps with 1648 atoms
99.2% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 4.6257 | 9.631 | 13.049 | 100.0 | 35.43
Neigh | 0.1522 | 0.17549 | 0.19588 | 4.3 | 0.65
Comm | 1.5797 | 2.7289 | 3.602 | 48.7 | 10.04
Output | 0.0014181 | 0.007208 | 0.016675 | 6.8 | 0.03
Modify | 7.7129 | 9.0949 | 10.256 | 31.9 | 33.45
Other | | 5.549 | | | 20.41
Nlocal: 412 ave 436 max 388 min
Histogram: 1 1 0 0 0 0 0 0 1 1
Nghost: 391 ave 629 max 158 min
Histogram: 1 0 0 1 0 1 0 0 0 1
Neighs: 3406 ave 4479 max 2040 min
Histogram: 1 0 0 0 1 0 0 1 0 1
Total # of neighbors = 13624
Ave neighs/atom = 8.26699
Neighbor list builds = 260
Dangerous builds = 0
Total wall time: 0:01:12

609
examples/granregion/log.6Oct16.granregion.mixer.g++.1
View File

@ -1,609 +0,0 @@
LAMMPS (5 Oct 2016)
variable name string mixer
thermo_modify flush yes
variable seed equal 14314
###############################################
# Particle parameters
################################################
variable rlo equal 0.3
variable rhi equal 0.6
variable dlo equal 2.0*${rlo}
variable dlo equal 2.0*0.3
variable dhi equal 2.0*${rhi}
variable dhi equal 2.0*0.6
variable skin equal ${rhi}
variable skin equal 0.6
variable coeffRes equal 0.1
variable coeffFric equal 0.5
variable kn equal 10^5
variable kt equal 0.2*${kn}
variable kt equal 0.2*100000
variable gravity equal 1.0
variable density equal 1.0
variable min_mass equal ${density}*4.0/3.0*PI*${rlo}*${rlo}*${rlo}
variable min_mass equal 1*4.0/3.0*PI*${rlo}*${rlo}*${rlo}
variable min_mass equal 1*4.0/3.0*PI*0.3*${rlo}*${rlo}
variable min_mass equal 1*4.0/3.0*PI*0.3*0.3*${rlo}
variable min_mass equal 1*4.0/3.0*PI*0.3*0.3*0.3
variable a equal (-2.0*log(${coeffRes})/PI)^2
variable a equal (-2.0*log(0.1)/PI)^2
variable gamma_n equal sqrt($a*2*${kn}/${min_mass}/(1+0.25*$a))
variable gamma_n equal sqrt(0.405284734569351*2*${kn}/${min_mass}/(1+0.25*$a))
variable gamma_n equal sqrt(0.405284734569351*2*100000/${min_mass}/(1+0.25*$a))
variable gamma_n equal sqrt(0.405284734569351*2*100000/0.113097335529233/(1+0.25*$a))
variable gamma_n equal sqrt(0.405284734569351*2*100000/0.113097335529233/(1+0.25*0.405284734569351))
variable gamma_t equal ${gamma_n}*0.5
variable gamma_t equal 806.699778405191*0.5
variable tcol equal PI/sqrt(2*${kn}/${min_mass}-${gamma_n}/4.0)
variable tcol equal PI/sqrt(2*100000/${min_mass}-${gamma_n}/4.0)
variable tcol equal PI/sqrt(2*100000/0.113097335529233-${gamma_n}/4.0)
variable tcol equal PI/sqrt(2*100000/0.113097335529233-806.699778405191/4.0)
variable dt equal ${tcol}*0.02
variable dt equal 0.00236257621510454*0.02
timestep ${dt}
timestep 4.72515243020908e-05
###############################################
variable dumpfreq equal 1000
variable logfreq equal 1000
newton on
atom_style sphere
boundary p p f
region boxreg block 0 20 0 20 0 20
create_box 1 boxreg
Created orthogonal box = (0 0 0) to (20 20 20)
1 by 1 by 1 MPI processor grid
pair_style gran/hertz/history ${kn} ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1
pair_style gran/hertz/history 100000 ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1
pair_style gran/hertz/history 100000 20000 ${gamma_n} ${gamma_t} ${coeffFric} 1
pair_style gran/hertz/history 100000 20000 806.699778405191 ${gamma_t} ${coeffFric} 1
pair_style gran/hertz/history 100000 20000 806.699778405191 403.349889202595 ${coeffFric} 1
pair_style gran/hertz/history 100000 20000 806.699778405191 403.349889202595 0.5 1
pair_coeff * *
neighbor ${skin} bin
neighbor 0.6 bin
thermo ${logfreq}
thermo 1000
comm_style brick
comm_modify mode multi group all vel yes
balance 1.1 shift xyz 20 1.1
Neighbor list info ...
2 neighbor list requests
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 0
ghost atom cutoff = 0
binsize = 20 -> bins = 1 1 1
fix bal all balance 10000 1.1 shift xyz 20 1.01
####################### Options specific to pouring #########################
region insreg cylinder z 10 10 8 10 18 side in units box
region cylreg cylinder z 10 10 10 0 20 side in units box
variable theta equal (step/400000)*2*PI
region b1 block 2 18 9 11 0 4 side out rotate v_theta 10 10 0 0 0 1 units box
region b2 block 9 11 2 18 0 3.99999 side out rotate v_theta 10 10 0 0 0 1 units box
region mixer intersect 3 cylreg b1 b2 side in
fix grav all gravity ${gravity} vector 0 0 -1
fix grav all gravity 1 vector 0 0 -1
fix 1 all nve/sphere
fix mixwall all wall/gran/region hertz/history ${kn} ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region mixer
fix mixwall all wall/gran/region hertz/history 100000 ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region mixer
fix mixwall all wall/gran/region hertz/history 100000 20000 ${gamma_n} ${gamma_t} ${coeffFric} 1 region mixer
fix mixwall all wall/gran/region hertz/history 100000 20000 806.699778405191 ${gamma_t} ${coeffFric} 1 region mixer
fix mixwall all wall/gran/region hertz/history 100000 20000 806.699778405191 403.349889202595 ${coeffFric} 1 region mixer
fix mixwall all wall/gran/region hertz/history 100000 20000 806.699778405191 403.349889202595 0.5 1 region mixer
fix ins all pour 1000 1 42424 region insreg diam range ${dlo} ${dhi} dens ${density} ${density}
fix ins all pour 1000 1 42424 region insreg diam range 0.6 ${dhi} dens ${density} ${density}
fix ins all pour 1000 1 42424 region insreg diam range 0.6 1.2 dens ${density} ${density}
fix ins all pour 1000 1 42424 region insreg diam range 0.6 1.2 dens 1 ${density}
fix ins all pour 1000 1 42424 region insreg diam range 0.6 1.2 dens 1 1
Particle insertion: 444 every 84653 steps, 1000 by step 169307
#dump 1 all custom ${dumpfreq} ${name}_pour.dump # id type mass diameter x y z
#dump 2 all image 4000 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 zoom 1.5 # box no 0.0 axes no 0.0 0.0
#dump_modify 2 pad 6
thermo_style custom step cpu atoms ke v_theta
WARNING: New thermo_style command, previous thermo_modify settings will be lost (../output.cpp:690)
thermo_modify flush yes lost warn
run 200000
Neighbor list info ...
2 neighbor list requests
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 1.8
ghost atom cutoff = 1.8
binsize = 0.9 -> bins = 23 23 23
Memory usage per processor = 2.80779 Mbytes
Step CPU Atoms KinEng v_theta
0 0 0 -0 0
1000 0.16771817 444 -0 0.015707963
2000 0.33019304 444 -0 0.031415927
3000 0.4894321 444 -0 0.04712389
4000 0.64879322 444 -0 0.062831853
5000 0.80816507 444 -0 0.078539816
6000 0.96711302 444 -0 0.09424778
7000 1.1265812 444 -0 0.10995574
8000 1.286129 444 -0 0.12566371
9000 1.445487 444 -0 0.14137167
10000 1.6056392 444 -0 0.15707963
11000 1.7650061 444 -0 0.1727876
12000 1.9249642 444 -0 0.18849556
13000 2.0851831 444 -0 0.20420352
14000 2.244523 444 -0 0.21991149
15000 2.4043641 444 -0 0.23561945
16000 2.5638251 444 -0 0.25132741
17000 2.7155962 444 -0 0.26703538
18000 2.866904 444 -0 0.28274334
19000 3.0188181 444 -0 0.2984513
20000 3.17047 444 -0 0.31415927
21000 3.3214712 444 -0 0.32986723
22000 3.472692 444 -0 0.34557519
23000 3.6240032 444 -0 0.36128316
24000 3.7753551 444 -0 0.37699112
25000 3.926239 444 -0 0.39269908
26000 4.0782132 444 -0 0.40840704
27000 4.2301712 444 -0 0.42411501
28000 4.382267 444 -0 0.43982297
29000 4.5339992 444 -0 0.45553093
30000 4.6860211 444 -0 0.4712389
31000 4.8376751 444 -0 0.48694686
32000 4.989748 444 -0 0.50265482
33000 5.1418142 444 -0 0.51836279
34000 5.294476 444 -0 0.53407075
35000 5.4472861 444 -0 0.54977871
36000 5.5999811 444 -0 0.56548668
37000 5.7526181 444 -0 0.58119464
38000 5.9061031 444 -0 0.5969026
39000 6.0593271 444 -0 0.61261057
40000 6.2123802 444 -0 0.62831853
41000 6.3652351 444 -0 0.64402649
42000 6.5186551 444 -0 0.65973446
43000 6.672132 444 -0 0.67544242
44000 6.8245611 444 -0 0.69115038
45000 6.9778051 444 -0 0.70685835
46000 7.131258 444 -0 0.72256631
47000 7.2841291 444 -0 0.73827427
48000 7.4379101 444 -0 0.75398224
49000 7.5915 444 -0 0.7696902
50000 7.7461231 444 -0 0.78539816
51000 7.9047191 444 -0 0.80110613
52000 8.0634432 444 -0 0.81681409
53000 8.2226322 444 -0 0.83252205
54000 8.3817451 444 -0 0.84823002
55000 8.5419021 444 -0 0.86393798
56000 8.701194 444 -0 0.87964594
57000 8.8613491 444 -0 0.89535391
58000 9.0211501 444 -0 0.91106187
59000 9.180917 444 -0 0.92676983
60000 9.341964 444 -0 0.9424778
61000 9.5026722 444 -0 0.95818576
62000 9.6630561 444 -0 0.97389372
63000 9.8236201 444 -0 0.98960169
64000 9.9854801 444 -0 1.0053096
65000 10.148318 444 -0 1.0210176
66000 10.311267 444 -0 1.0367256
67000 10.476498 444 -0 1.0524335
68000 10.640768 444 -0 1.0681415
69000 10.804709 444 -0 1.0838495
70000 10.969271 444 -0 1.0995574
71000 11.133451 444 -0 1.1152654
72000 11.299253 444 -0 1.1309734
73000 11.463999 444 -0 1.1466813
74000 11.62903 444 -0 1.1623893
75000 11.795109 444 -0 1.1780972
76000 11.962154 444 -0 1.1938052
77000 12.1292 444 -0 1.2095132
78000 12.298106 444 -0 1.2252211
79000 12.46744 444 -0 1.2409291
80000 12.637916 444 -0 1.2566371
81000 12.808494 444 -0 1.272345
82000 12.97813 444 -0 1.288053
83000 13.149135 444 -0 1.303761
84000 13.32082 444 -0 1.3194689
85000 13.56205 888 -0 1.3351769
86000 13.908699 888 -0 1.3508848
87000 14.254615 888 -0 1.3665928
88000 14.600851 888 -0 1.3823008
89000 14.946295 888 -0 1.3980087
90000 15.291315 888 -0 1.4137167
91000 15.637396 888 -0 1.4294247
92000 15.981426 888 -0 1.4451326
93000 16.327519 888 -0 1.4608406
94000 16.675434 888 -0 1.4765485
95000 17.023515 888 -0 1.4922565
96000 17.372152 888 -0 1.5079645
97000 17.719346 888 -0 1.5236724
98000 18.067159 888 -0 1.5393804
99000 18.414599 888 -0 1.5550884
100000 18.764775 888 -0 1.5707963
101000 19.114239 888 -0 1.5865043
102000 19.464285 888 -0 1.6022123
103000 19.813956 888 -0 1.6179202
104000 20.163276 888 -0 1.6336282
105000 20.553808 888 -0 1.6493361
106000 20.904093 888 -0 1.6650441
107000 21.25918 888 -0 1.6807521
108000 21.615056 888 -0 1.69646
109000 21.971067 888 -0 1.712168
110000 22.326407 888 -0 1.727876
111000 22.68062 888 -0 1.7435839
112000 23.03653 888 -0 1.7592919
113000 23.39161 888 -0 1.7749998
114000 23.751273 888 -0 1.7907078
115000 24.106946 888 -0 1.8064158
116000 24.461182 888 -0 1.8221237
117000 24.797533 888 -0 1.8378317
118000 25.133924 888 -0 1.8535397
119000 25.472617 888 -0 1.8692476
120000 25.810786 888 -0 1.8849556
121000 26.147399 888 -0 1.9006636
122000 26.485868 888 -0 1.9163715
123000 26.82395 888 -0 1.9320795
124000 27.162345 888 -0 1.9477874
125000 27.501503 888 -0 1.9634954
126000 27.843318 888 -0 1.9792034
127000 28.183379 888 -0 1.9949113
128000 28.525406 888 -0 2.0106193
129000 28.869601 888 -0 2.0263273
130000 29.216232 888 -0 2.0420352
131000 29.562432 888 -0 2.0577432
132000 29.95624 888 -0 2.0734512
133000 30.308919 888 -0 2.0891591
134000 30.662184 888 -0 2.1048671
135000 31.015509 888 -0 2.120575
136000 31.366132 888 -0 2.136283
137000 31.71887 888 -0 2.151991
138000 32.0723 888 -0 2.1676989
139000 32.428657 888 -0 2.1834069
140000 32.781484 888 -0 2.1991149
141000 33.133593 888 -0 2.2148228
142000 33.487376 888 -0 2.2305308
143000 33.838656 888 -0 2.2462387
144000 34.188723 888 -0 2.2619467
145000 34.540083 888 -0 2.2776547
146000 34.895624 888 -0 2.2933626
147000 35.25153 888 -0 2.3090706
148000 35.607482 888 -0 2.3247786
149000 35.9642 888 -0 2.3404865
150000 36.321759 888 -0 2.3561945
151000 36.667172 888 -0 2.3719025
152000 37.013822 888 -0 2.3876104
153000 37.362735 888 -0 2.4033184
154000 37.712576 888 -0 2.4190263
155000 38.063528 888 -0 2.4347343
156000 38.414666 888 -0 2.4504423
157000 38.766119 888 -0 2.4661502
158000 39.115828 888 -0 2.4818582
159000 39.470874 888 -0 2.4975662
160000 39.827871 888 -0 2.5132741
161000 40.184885 888 -0 2.5289821
162000 40.543838 888 -0 2.54469
163000 40.901814 888 -0 2.560398
164000 41.258631 888 -0 2.576106
165000 41.619086 888 -0 2.5918139
166000 41.977332 888 -0 2.6075219
167000 42.33775 888 -0 2.6232299
168000 42.701344 888 -0 2.6389378
169000 43.067663 888 -0 2.6546458
170000 43.461687 1000 -0 2.6703538
171000 43.866086 1000 -0 2.6860617
172000 44.271406 1000 -0 2.7017697
173000 44.677085 1000 -0 2.7174776
174000 45.082441 1000 -0 2.7331856
175000 45.491593 1000 -0 2.7488936
176000 45.903002 1000 -0 2.7646015
177000 46.315031 1000 -0 2.7803095
178000 46.726531 1000 -0 2.7960175
179000 47.140818 1000 -0 2.8117254
180000 47.553784 1000 -0 2.8274334
181000 47.964021 1000 -0 2.8431414
182000 48.376739 1000 -0 2.8588493
183000 48.789612 1000 -0 2.8745573
184000 49.204073 1000 -0 2.8902652
185000 49.642401 1000 -0 2.9059732
186000 50.083479 1000 -0 2.9216812
187000 50.523357 1000 -0 2.9373891
188000 50.963685 1000 -0 2.9530971
189000 51.404166 1000 -0 2.9688051
190000 51.849094 1000 -0 2.984513
191000 52.291805 1000 -0 3.000221
192000 52.731855 1000 -0 3.0159289
193000 53.174104 1000 -0 3.0316369
194000 53.619739 1000 -0 3.0473449
195000 54.061019 1000 -0 3.0630528
196000 54.501149 1000 -0 3.0787608
197000 54.940486 1000 -0 3.0944688
198000 55.381843 1000 -0 3.1101767
199000 55.822243 1000 -0 3.1258847
200000 56.264319 1000 -0 3.1415927
Loop time of 56.2643 on 1 procs for 200000 steps with 1000 atoms
Performance: 14511.970 tau/day, 3554.650 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 4.6309 | 4.6309 | 4.6309 | 0.0 | 8.23
Neigh | 0.071456 | 0.071456 | 0.071456 | 0.0 | 0.13
Comm | 0.50064 | 0.50064 | 0.50064 | 0.0 | 0.89
Output | 0.0039163 | 0.0039163 | 0.0039163 | 0.0 | 0.01
Modify | 50.189 | 50.189 | 50.189 | 0.0 | 89.20
Other | | 0.8688 | | | 1.54
Nlocal: 1000 ave 1000 max 1000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 183 ave 183 max 183 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 3926 ave 3926 max 3926 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 3926
Ave neighs/atom = 3.926
Neighbor list builds = 217
Dangerous builds = 0
unfix ins
run 200000
Neighbor list info ...
2 neighbor list requests
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 1.79826
ghost atom cutoff = 1.79826
binsize = 0.899132 -> bins = 23 23 23
Memory usage per processor = 8.62017 Mbytes
Step CPU Atoms KinEng v_theta
200000 0 1000 0.90078559 3.1415927
201000 0.44072509 1000 0.90377135 3.1573006
202000 0.8800211 1000 0.89194106 3.1730086
203000 1.3210881 1000 0.8940532 3.1887165
204000 1.762887 1000 0.8967696 3.2044245
205000 2.2080901 1000 0.89758718 3.2201325
206000 2.6548181 1000 0.89434418 3.2358404
207000 3.1002531 1000 0.87633906 3.2515484
208000 3.547334 1000 0.86721615 3.2672564
209000 3.993988 1000 0.86214817 3.2829643
210000 4.4423161 1000 0.85463743 3.2986723
211000 4.889446 1000 0.85744914 3.3143802
212000 5.3357229 1000 0.84702799 3.3300882
213000 5.780273 1000 0.84375104 3.3457962
214000 6.2249129 1000 0.83820701 3.3615041
215000 6.670651 1000 0.83566708 3.3772121
216000 7.113143 1000 0.83620798 3.3929201
217000 7.5359521 1000 0.83581605 3.408628
218000 7.9623129 1000 0.84045719 3.424336
219000 8.3878851 1000 0.85410521 3.440044
220000 8.8153811 1000 0.84336839 3.4557519
221000 9.244349 1000 0.85145747 3.4714599
222000 9.6728511 1000 0.8476916 3.4871678
223000 10.104052 1000 0.8412701 3.5028758
224000 10.532736 1000 0.8390277 3.5185838
225000 10.959564 1000 0.8359107 3.5342917
226000 11.38617 1000 0.83920631 3.5499997
227000 11.814104 1000 0.83930526 3.5657077
228000 12.241758 1000 0.83152308 3.5814156
229000 12.67198 1000 0.81211079 3.5971236
230000 13.101597 1000 0.80395018 3.6128316
231000 13.532943 1000 0.79991397 3.6285395
232000 13.969412 1000 0.80828959 3.6442475
233000 14.403885 1000 0.80892923 3.6599554
234000 14.833452 1000 0.82048914 3.6756634
235000 15.266211 1000 0.8174713 3.6913714
236000 15.697822 1000 0.81898551 3.7070793
237000 16.133023 1000 0.82034714 3.7227873
238000 16.569559 1000 0.81950728 3.7384953
239000 17.006308 1000 0.82152915 3.7542032
240000 17.445493 1000 0.83217597 3.7699112
241000 17.885585 1000 0.83464253 3.7856191
242000 18.324268 1000 0.84326166 3.8013271
243000 18.763748 1000 0.84235055 3.8170351
244000 19.203869 1000 0.83325408 3.832743
245000 19.645 1000 0.82577315 3.848451
246000 20.08666 1000 0.83923456 3.864159
247000 20.530596 1000 0.84153419 3.8798669
248000 20.971984 1000 0.85768309 3.8955749
249000 21.413571 1000 0.86910799 3.9112829
250000 21.854153 1000 0.8775521 3.9269908
251000 22.302884 1000 0.87299296 3.9426988
252000 22.753789 1000 0.86613861 3.9584067
253000 23.202458 1000 0.85513456 3.9741147
254000 23.655372 1000 0.84629733 3.9898227
255000 24.108225 1000 0.84154885 4.0055306
256000 24.561535 1000 0.84162715 4.0212386
257000 25.012338 1000 0.83959672 4.0369466
258000 25.466506 1000 0.83577695 4.0526545
259000 25.919168 1000 0.83021368 4.0683625
260000 26.37215 1000 0.81106893 4.0840704
261000 26.823834 1000 0.79884608 4.0997784
262000 27.276505 1000 0.78360303 4.1154864
263000 27.728503 1000 0.77030843 4.1311943
264000 28.181969 1000 0.76127974 4.1469023
265000 28.636329 1000 0.75553065 4.1626103
266000 29.090593 1000 0.75332019 4.1783182
267000 29.549547 1000 0.74670528 4.1940262
268000 30.008774 1000 0.74216141 4.2097342
269000 30.463826 1000 0.74564756 4.2254421
270000 30.920159 1000 0.7416035 4.2411501
271000 31.377192 1000 0.73061389 4.256858
272000 31.836268 1000 0.71620113 4.272566
273000 32.291662 1000 0.70840181 4.288274
274000 32.743646 1000 0.70946906 4.3039819
275000 33.197723 1000 0.70418049 4.3196899
276000 33.651405 1000 0.69591327 4.3353979
277000 34.106289 1000 0.69499716 4.3511058
278000 34.564324 1000 0.69242545 4.3668138
279000 35.020887 1000 0.69690811 4.3825218
280000 35.478222 1000 0.70402124 4.3982297
281000 35.938226 1000 0.71936578 4.4139377
282000 36.39808 1000 0.72439386 4.4296456
283000 36.855587 1000 0.72221632 4.4453536
284000 37.309629 1000 0.70387029 4.4610616
285000 37.791869 1000 0.70505716 4.4767695
286000 38.277853 1000 0.70731734 4.4924775
287000 38.764774 1000 0.71149743 4.5081855
288000 39.24815 1000 0.70994023 4.5238934
289000 39.728005 1000 0.69794225 4.5396014
290000 40.206798 1000 0.6905751 4.5553093
291000 40.678802 1000 0.68652972 4.5710173
292000 41.147991 1000 0.6743341 4.5867253
293000 41.618836 1000 0.67357205 4.6024332
294000 42.08982 1000 0.66465346 4.6181412
295000 42.561323 1000 0.65587678 4.6338492
296000 43.034196 1000 0.65455827 4.6495571
297000 43.505748 1000 0.65135145 4.6652651
298000 43.975299 1000 0.65400349 4.6809731
299000 44.447556 1000 0.66186899 4.696681
300000 44.926073 1000 0.66844193 4.712389
301000 45.402658 1000 0.67720506 4.7280969
302000 45.880643 1000 0.68554918 4.7438049
303000 46.359444 1000 0.69321489 4.7595129
304000 46.841542 1000 0.70345329 4.7752208
305000 47.323539 1000 0.70172137 4.7909288
306000 47.809358 1000 0.70989191 4.8066368
307000 48.291664 1000 0.70546377 4.8223447
308000 48.770327 1000 0.70820389 4.8380527
309000 49.248974 1000 0.69637815 4.8537606
310000 49.72965 1000 0.68679532 4.8694686
311000 50.204503 1000 0.68824984 4.8851766
312000 50.683502 1000 0.68647935 4.9008845
313000 51.161407 1000 0.68289956 4.9165925
314000 51.638365 1000 0.68356788 4.9323005
315000 52.114341 1000 0.68269829 4.9480084
316000 52.590791 1000 0.67961769 4.9637164
317000 53.043198 1000 0.67437047 4.9794244
318000 53.499062 1000 0.66534726 4.9951323
319000 53.954004 1000 0.66052125 5.0108403
320000 54.409776 1000 0.65351962 5.0265482
321000 54.867935 1000 0.64155441 5.0422562
322000 55.324528 1000 0.63463177 5.0579642
323000 55.780399 1000 0.62945691 5.0736721
324000 56.239189 1000 0.63156746 5.0893801
325000 56.697767 1000 0.63883759 5.1050881
326000 57.155746 1000 0.64703516 5.120796
327000 57.618744 1000 0.65532057 5.136504
328000 58.083021 1000 0.66697061 5.152212
329000 58.547646 1000 0.66896271 5.1679199
330000 59.011518 1000 0.66551963 5.1836279
331000 59.478689 1000 0.65083894 5.1993358
332000 59.94887 1000 0.65171641 5.2150438
333000 60.416096 1000 0.65122777 5.2307518
334000 60.889826 1000 0.65844334 5.2464597
335000 61.363105 1000 0.66931264 5.2621677
336000 61.832482 1000 0.66847415 5.2778757
337000 62.300731 1000 0.65863495 5.2935836
338000 62.769011 1000 0.64977739 5.3092916
339000 63.232862 1000 0.6454395 5.3249995
340000 63.699228 1000 0.63484999 5.3407075
341000 64.165101 1000 0.62753448 5.3564155
342000 64.631118 1000 0.62781442 5.3721234
343000 65.099469 1000 0.63813963 5.3878314
344000 65.576568 1000 0.6485183 5.4035394
345000 66.054068 1000 0.67111606 5.4192473
346000 66.531747 1000 0.68435581 5.4349553
347000 67.007296 1000 0.69526046 5.4506633
348000 67.478242 1000 0.6876531 5.4663712
349000 67.944422 1000 0.67962108 5.4820792
350000 68.410281 1000 0.6800934 5.4977871
351000 68.862112 1000 0.67658657 5.5134951
352000 69.316476 1000 0.67043355 5.5292031
353000 69.76356 1000 0.66863154 5.544911
354000 70.212144 1000 0.65806572 5.560619
355000 70.658375 1000 0.6498301 5.576327
356000 71.103688 1000 0.64384284 5.5920349
357000 71.551545 1000 0.64228421 5.6077429
358000 72.001238 1000 0.6408188 5.6234508
359000 72.45158 1000 0.64388002 5.6391588
360000 72.906369 1000 0.64347896 5.6548668
361000 73.358316 1000 0.65055455 5.6705747
362000 73.814119 1000 0.65545061 5.6862827
363000 74.277034 1000 0.6667431 5.7019907
364000 74.737593 1000 0.6869856 5.7176986
365000 75.20209 1000 0.69651407 5.7334066
366000 75.667448 1000 0.70824091 5.7491146
367000 76.132389 1000 0.7144853 5.7648225
368000 76.596067 1000 0.71780876 5.7805305
369000 77.059749 1000 0.7159398 5.7962384
370000 77.519236 1000 0.70648968 5.8119464
371000 77.977404 1000 0.69796557 5.8276544
372000 78.434017 1000 0.69876891 5.8433623
373000 78.887217 1000 0.70908957 5.8590703
374000 79.341658 1000 0.70831124 5.8747783
375000 79.802381 1000 0.70631178 5.8904862
376000 80.265165 1000 0.70533876 5.9061942
377000 80.727821 1000 0.70097225 5.9219022
378000 81.187538 1000 0.70139806 5.9376101
379000 81.645627 1000 0.69691027 5.9533181
380000 82.105692 1000 0.69163881 5.969026
381000 82.56483 1000 0.68973183 5.984734
382000 83.025126 1000 0.68059207 6.000442
383000 83.482786 1000 0.68096466 6.0161499
384000 83.939808 1000 0.6698933 6.0318579
385000 84.418408 1000 0.66795846 6.0475659
386000 84.898757 1000 0.66153854 6.0632738
387000 85.376756 1000 0.66560025 6.0789818
388000 85.853575 1000 0.66671699 6.0946897
389000 86.32865 1000 0.66013733 6.1103977
390000 86.807772 1000 0.66181942 6.1261057
391000 87.290335 1000 0.66281334 6.1418136
392000 87.773899 1000 0.66657879 6.1575216
393000 88.248567 1000 0.66608992 6.1732296
394000 88.723817 1000 0.66128929 6.1889375
395000 89.200089 1000 0.65764538 6.2046455
396000 89.671826 1000 0.65073015 6.2203535
397000 90.142595 1000 0.64967355 6.2360614
398000 90.616654 1000 0.65193957 6.2517694
399000 91.093856 1000 0.64936977 6.2674773
400000 91.571678 1000 0.65849743 6.2831853
Loop time of 91.5717 on 1 procs for 200000 steps with 1000 atoms
Performance: 8916.580 tau/day, 2184.081 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 13.827 | 13.827 | 13.827 | 0.0 | 15.10
Neigh | 0.097679 | 0.097679 | 0.097679 | 0.0 | 0.11
Comm | 1.5668 | 1.5668 | 1.5668 | 0.0 | 1.71
Output | 0.0042615 | 0.0042615 | 0.0042615 | 0.0 | 0.00
Modify | 74.804 | 74.804 | 74.804 | 0.0 | 81.69
Other | | 1.273 | | | 1.39
Nlocal: 1000 ave 1000 max 1000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 289 ave 289 max 289 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 5091 ave 5091 max 5091 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 5091
Ave neighs/atom = 5.091
Neighbor list builds = 160
Dangerous builds = 0
Total wall time: 0:02:27

609
examples/granregion/log.6Oct16.granregion.mixer.g++.4
View File

@ -1,609 +0,0 @@
LAMMPS (5 Oct 2016)
variable name string mixer
thermo_modify flush yes
variable seed equal 14314
###############################################
# Particle parameters
################################################
variable rlo equal 0.3
variable rhi equal 0.6
variable dlo equal 2.0*${rlo}
variable dlo equal 2.0*0.3
variable dhi equal 2.0*${rhi}
variable dhi equal 2.0*0.6
variable skin equal ${rhi}
variable skin equal 0.6
variable coeffRes equal 0.1
variable coeffFric equal 0.5
variable kn equal 10^5
variable kt equal 0.2*${kn}
variable kt equal 0.2*100000
variable gravity equal 1.0
variable density equal 1.0
variable min_mass equal ${density}*4.0/3.0*PI*${rlo}*${rlo}*${rlo}
variable min_mass equal 1*4.0/3.0*PI*${rlo}*${rlo}*${rlo}
variable min_mass equal 1*4.0/3.0*PI*0.3*${rlo}*${rlo}
variable min_mass equal 1*4.0/3.0*PI*0.3*0.3*${rlo}
variable min_mass equal 1*4.0/3.0*PI*0.3*0.3*0.3
variable a equal (-2.0*log(${coeffRes})/PI)^2
variable a equal (-2.0*log(0.1)/PI)^2
variable gamma_n equal sqrt($a*2*${kn}/${min_mass}/(1+0.25*$a))
variable gamma_n equal sqrt(0.405284734569351*2*${kn}/${min_mass}/(1+0.25*$a))
variable gamma_n equal sqrt(0.405284734569351*2*100000/${min_mass}/(1+0.25*$a))
variable gamma_n equal sqrt(0.405284734569351*2*100000/0.113097335529233/(1+0.25*$a))
variable gamma_n equal sqrt(0.405284734569351*2*100000/0.113097335529233/(1+0.25*0.405284734569351))
variable gamma_t equal ${gamma_n}*0.5
variable gamma_t equal 806.699778405191*0.5
variable tcol equal PI/sqrt(2*${kn}/${min_mass}-${gamma_n}/4.0)
variable tcol equal PI/sqrt(2*100000/${min_mass}-${gamma_n}/4.0)
variable tcol equal PI/sqrt(2*100000/0.113097335529233-${gamma_n}/4.0)
variable tcol equal PI/sqrt(2*100000/0.113097335529233-806.699778405191/4.0)
variable dt equal ${tcol}*0.02
variable dt equal 0.00236257621510454*0.02
timestep ${dt}
timestep 4.72515243020908e-05
###############################################
variable dumpfreq equal 1000
variable logfreq equal 1000
newton on
atom_style sphere
boundary p p f
region boxreg block 0 20 0 20 0 20
create_box 1 boxreg
Created orthogonal box = (0 0 0) to (20 20 20)
1 by 2 by 2 MPI processor grid
pair_style gran/hertz/history ${kn} ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1
pair_style gran/hertz/history 100000 ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1
pair_style gran/hertz/history 100000 20000 ${gamma_n} ${gamma_t} ${coeffFric} 1
pair_style gran/hertz/history 100000 20000 806.699778405191 ${gamma_t} ${coeffFric} 1
pair_style gran/hertz/history 100000 20000 806.699778405191 403.349889202595 ${coeffFric} 1
pair_style gran/hertz/history 100000 20000 806.699778405191 403.349889202595 0.5 1
pair_coeff * *
neighbor ${skin} bin
neighbor 0.6 bin
thermo ${logfreq}
thermo 1000
comm_style brick
comm_modify mode multi group all vel yes
balance 1.1 shift xyz 20 1.1
Neighbor list info ...
2 neighbor list requests
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 0
ghost atom cutoff = 0
binsize = 20 -> bins = 1 1 1
fix bal all balance 10000 1.1 shift xyz 20 1.01
####################### Options specific to pouring #########################
region insreg cylinder z 10 10 8 10 18 side in units box
region cylreg cylinder z 10 10 10 0 20 side in units box
variable theta equal (step/400000)*2*PI
region b1 block 2 18 9 11 0 4 side out rotate v_theta 10 10 0 0 0 1 units box
region b2 block 9 11 2 18 0 3.99999 side out rotate v_theta 10 10 0 0 0 1 units box
region mixer intersect 3 cylreg b1 b2 side in
fix grav all gravity ${gravity} vector 0 0 -1
fix grav all gravity 1 vector 0 0 -1
fix 1 all nve/sphere
fix mixwall all wall/gran/region hertz/history ${kn} ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region mixer
fix mixwall all wall/gran/region hertz/history 100000 ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region mixer
fix mixwall all wall/gran/region hertz/history 100000 20000 ${gamma_n} ${gamma_t} ${coeffFric} 1 region mixer
fix mixwall all wall/gran/region hertz/history 100000 20000 806.699778405191 ${gamma_t} ${coeffFric} 1 region mixer
fix mixwall all wall/gran/region hertz/history 100000 20000 806.699778405191 403.349889202595 ${coeffFric} 1 region mixer
fix mixwall all wall/gran/region hertz/history 100000 20000 806.699778405191 403.349889202595 0.5 1 region mixer
fix ins all pour 1000 1 42424 region insreg diam range ${dlo} ${dhi} dens ${density} ${density}
fix ins all pour 1000 1 42424 region insreg diam range 0.6 ${dhi} dens ${density} ${density}
fix ins all pour 1000 1 42424 region insreg diam range 0.6 1.2 dens ${density} ${density}
fix ins all pour 1000 1 42424 region insreg diam range 0.6 1.2 dens 1 ${density}
fix ins all pour 1000 1 42424 region insreg diam range 0.6 1.2 dens 1 1
Particle insertion: 444 every 84653 steps, 1000 by step 169307
#dump 1 all custom ${dumpfreq} ${name}_pour.dump # id type mass diameter x y z
#dump 2 all image 4000 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 zoom 1.5 # box no 0.0 axes no 0.0 0.0
#dump_modify 2 pad 6
thermo_style custom step cpu atoms ke v_theta
WARNING: New thermo_style command, previous thermo_modify settings will be lost (../output.cpp:690)
thermo_modify flush yes lost warn
run 200000
Neighbor list info ...
2 neighbor list requests
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 1.8
ghost atom cutoff = 1.8
binsize = 0.9 -> bins = 23 23 23
Memory usage per processor = 2.76258 Mbytes
Step CPU Atoms KinEng v_theta
0 0 0 -0 0
1000 0.10398197 444 -0 0.015707963
2000 0.20485091 444 -0 0.031415927
3000 0.3069241 444 -0 0.04712389
4000 0.40875912 444 -0 0.062831853
5000 0.50989199 444 -0 0.078539816
6000 0.60949397 444 -0 0.09424778
7000 0.708915 444 -0 0.10995574
8000 0.80870605 444 -0 0.12566371
9000 0.90752602 444 -0 0.14137167
10000 1.0054469 444 -0 0.15707963
11000 1.072515 444 -0 0.1727876
12000 1.139096 444 -0 0.18849556
13000 1.2049479 444 -0 0.20420352
14000 1.2707851 444 -0 0.21991149
15000 1.3377919 444 -0 0.23561945
16000 1.405757 444 -0 0.25132741
17000 1.471797 444 -0 0.26703538
18000 1.538343 444 -0 0.28274334
19000 1.6035659 444 -0 0.2984513
20000 1.6690421 444 -0 0.31415927
21000 1.729399 444 -0 0.32986723
22000 1.7885301 444 -0 0.34557519
23000 1.8496239 444 -0 0.36128316
24000 1.913486 444 -0 0.37699112
25000 1.977428 444 -0 0.39269908
26000 2.04282 444 -0 0.40840704
27000 2.1089439 444 -0 0.42411501
28000 2.1759491 444 -0 0.43982297
29000 2.243813 444 -0 0.45553093
30000 2.312156 444 -0 0.4712389
31000 2.3742449 444 -0 0.48694686
32000 2.435447 444 -0 0.50265482
33000 2.495765 444 -0 0.51836279
34000 2.556865 444 -0 0.53407075
35000 2.6201291 444 -0 0.54977871
36000 2.6843281 444 -0 0.56548668
37000 2.7505059 444 -0 0.58119464
38000 2.817348 444 -0 0.5969026
39000 2.8837919 444 -0 0.61261057
40000 2.951216 444 -0 0.62831853
41000 3.012845 444 -0 0.64402649
42000 3.074688 444 -0 0.65973446
43000 3.13556 444 -0 0.67544242
44000 3.1965449 444 -0 0.69115038
45000 3.2582009 444 -0 0.70685835
46000 3.3201971 444 -0 0.72256631
47000 3.3819821 444 -0 0.73827427
48000 3.4455171 444 -0 0.75398224
49000 3.508738 444 -0 0.7696902
50000 3.5734961 444 -0 0.78539816
51000 3.6333289 444 -0 0.80110613
52000 3.694531 444 -0 0.81681409
53000 3.757041 444 -0 0.83252205
54000 3.820612 444 -0 0.84823002
55000 3.8852711 444 -0 0.86393798
56000 3.950211 444 -0 0.87964594
57000 4.015795 444 -0 0.89535391
58000 4.0818441 444 -0 0.91106187
59000 4.1476641 444 -0 0.92676983
60000 4.2141221 444 -0 0.9424778
61000 4.276612 444 -0 0.95818576
62000 4.339952 444 -0 0.97389372
63000 4.404351 444 -0 0.98960169
64000 4.4700999 444 -0 1.0053096
65000 4.5364759 444 -0 1.0210176
66000 4.605715 444 -0 1.0367256
67000 4.677629 444 -0 1.0524335
68000 4.7494669 444 -0 1.0681415
69000 4.8212609 444 -0 1.0838495
70000 4.894326 444 -0 1.0995574
71000 4.9639831 444 -0 1.1152654
72000 5.0345671 444 -0 1.1309734
73000 5.1048689 444 -0 1.1466813
74000 5.175498 444 -0 1.1623893
75000 5.2477591 444 -0 1.1780972
76000 5.3205409 444 -0 1.1938052
77000 5.394573 444 -0 1.2095132
78000 5.4685309 444 -0 1.2252211
79000 5.5431759 444 -0 1.2409291
80000 5.6212411 444 -0 1.2566371
81000 5.6890731 444 -0 1.272345
82000 5.7582159 444 -0 1.288053
83000 5.8298571 444 -0 1.303761
84000 5.9029069 444 -0 1.3194689
85000 6.0061591 888 -0 1.3351769
86000 6.1541281 888 -0 1.3508848
87000 6.3004079 888 -0 1.3665928
88000 6.4460659 888 -0 1.3823008
89000 6.591886 888 -0 1.3980087
90000 6.7376239 888 -0 1.4137167
91000 6.850734 888 -0 1.4294247
92000 6.9631939 888 -0 1.4451326
93000 7.0786369 888 -0 1.4608406
94000 7.1958089 888 -0 1.4765485
95000 7.3130219 888 -0 1.4922565
96000 7.430867 888 -0 1.5079645
97000 7.5498819 888 -0 1.5236724
98000 7.673686 888 -0 1.5393804
99000 7.7966969 888 -0 1.5550884
100000 7.921546 888 -0 1.5707963
101000 8.0396931 888 -0 1.5865043
102000 8.1583791 888 -0 1.6022123
103000 8.276613 888 -0 1.6179202
104000 8.3952639 888 -0 1.6336282
105000 8.514308 888 -0 1.6493361
106000 8.6361439 888 -0 1.6650441
107000 8.762326 888 -0 1.6807521
108000 8.8900061 888 -0 1.69646
109000 9.0179789 888 -0 1.712168
110000 9.1496761 888 -0 1.727876
111000 9.2728269 888 -0 1.7435839
112000 9.398078 888 -0 1.7592919
113000 9.519841 888 -0 1.7749998
114000 9.642343 888 -0 1.7907078
115000 9.7643859 888 -0 1.8064158
116000 9.8893411 888 -0 1.8221237
117000 10.01295 888 -0 1.8378317
118000 10.137574 888 -0 1.8535397
119000 10.263738 888 -0 1.8692476
120000 10.388673 888 -0 1.8849556
121000 10.507599 888 -0 1.9006636
122000 10.623901 888 -0 1.9163715
123000 10.740251 888 -0 1.9320795
124000 10.857467 888 -0 1.9477874
125000 10.975856 888 -0 1.9634954
126000 11.096002 888 -0 1.9792034
127000 11.217218 888 -0 1.9949113
128000 11.341925 888 -0 2.0106193
129000 11.467607 888 -0 2.0263273
130000 11.59517 888 -0 2.0420352
131000 11.71358 888 -0 2.0577432
132000 11.833024 888 -0 2.0734512
133000 11.954967 888 -0 2.0891591
134000 12.078482 888 -0 2.1048671
135000 12.202435 888 -0 2.120575
136000 12.327202 888 -0 2.136283
137000 12.453334 888 -0 2.151991
138000 12.583142 888 -0 2.1676989
139000 12.718396 888 -0 2.1834069
140000 12.854459 888 -0 2.1991149
141000 12.981024 888 -0 2.2148228
142000 13.108875 888 -0 2.2305308
143000 13.236802 888 -0 2.2462387
144000 13.36691 888 -0 2.2619467
145000 13.500126 888 -0 2.2776547
146000 13.633748 888 -0 2.2933626
147000 13.769077 888 -0 2.3090706
148000 13.90522 888 -0 2.3247786
149000 14.040417 888 -0 2.3404865
150000 14.176483 888 -0 2.3561945
151000 14.303389 888 -0 2.3719025
152000 14.432187 888 -0 2.3876104
153000 14.559857 888 -0 2.4033184
154000 14.691256 888 -0 2.4190263
155000 14.823413 888 -0 2.4347343
156000 14.956581 888 -0 2.4504423
157000 15.090666 888 -0 2.4661502
158000 15.228012 888 -0 2.4818582
159000 15.364569 888 -0 2.4975662
160000 15.501847 888 -0 2.5132741
161000 15.642772 888 -0 2.5289821
162000 15.783889 888 -0 2.54469
163000 15.926508 888 -0 2.560398
164000 16.07293 888 -0 2.576106
165000 16.221293 888 -0 2.5918139
166000 16.371738 888 -0 2.6075219
167000 16.523027 888 -0 2.6232299
168000 16.675525 888 -0 2.6389378
169000 16.830527 888 -0 2.6546458
170000 16.989955 1000 -0 2.6703538
171000 17.14772 1000 -0 2.6860617
172000 17.305565 1000 -0 2.7017697
173000 17.463517 1000 -0 2.7174776
174000 17.623862 1000 -0 2.7331856
175000 17.788165 1000 -0 2.7488936
176000 17.952028 1000 -0 2.7646015
177000 18.119269 1000 -0 2.7803095
178000 18.285714 1000 -0 2.7960175
179000 18.452439 1000 -0 2.8117254
180000 18.621119 1000 -0 2.8274334
181000 18.777982 1000 -0 2.8431414
182000 18.940248 1000 -0 2.8588493
183000 19.105385 1000 -0 2.8745573
184000 19.273934 1000 -0 2.8902652
185000 19.450922 1000 -0 2.9059732
186000 19.625563 1000 -0 2.9216812
187000 19.801329 1000 -0 2.9373891
188000 19.976869 1000 -0 2.9530971
189000 20.151134 1000 -0 2.9688051
190000 20.319214 1000 -0 2.984513
191000 20.485033 1000 -0 3.000221
192000 20.652254 1000 -0 3.0159289
193000 20.820876 1000 -0 3.0316369
194000 20.988597 1000 -0 3.0473449
195000 21.154705 1000 -0 3.0630528
196000 21.322634 1000 -0 3.0787608
197000 21.489394 1000 -0 3.0944688
198000 21.659512 1000 -0 3.1101767
199000 21.833228 1000 -0 3.1258847
200000 22.006487 1000 -0 3.1415927
Loop time of 22.0065 on 4 procs for 200000 steps with 1000 atoms
Performance: 37102.953 tau/day, 9088.222 timesteps/s
99.1% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.67692 | 1.166 | 1.6704 | 44.4 | 5.30
Neigh | 0.01562 | 0.018723 | 0.0222 | 2.3 | 0.09
Comm | 3.845 | 4.4454 | 5.0282 | 26.1 | 20.20
Output | 0.0043464 | 0.0052906 | 0.0056455 | 0.8 | 0.02
Modify | 12.239 | 13.152 | 14.347 | 25.1 | 59.76
Other | | 3.22 | | | 14.63
Nlocal: 250 ave 257 max 244 min
Histogram: 1 1 0 0 0 0 1 0 0 1
Nghost: 305.75 ave 372 max 242 min
Histogram: 1 0 0 1 0 1 0 0 0 1
Neighs: 982.5 ave 1380 max 572 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Total # of neighbors = 3930
Ave neighs/atom = 3.93
Neighbor list builds = 216
Dangerous builds = 0
unfix ins
run 200000
Neighbor list info ...
2 neighbor list requests
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 1.79826
ghost atom cutoff = 1.79826
binsize = 0.899132 -> bins = 23 23 23
Memory usage per processor = 8.63577 Mbytes
Step CPU Atoms KinEng v_theta
200000 0 1000 0.90316284 3.1415927
201000 0.16518497 1000 0.8867387 3.1573006
202000 0.33065486 1000 0.88745316 3.1730086
203000 0.4991529 1000 0.87793424 3.1887165
204000 0.6695168 1000 0.87009551 3.2044245
205000 0.83599901 1000 0.86431259 3.2201325
206000 1.001833 1000 0.85039776 3.2358404
207000 1.166487 1000 0.82897867 3.2515484
208000 1.3331649 1000 0.82069182 3.2672564
209000 1.5031869 1000 0.82349024 3.2829643
210000 1.6751509 1000 0.81859611 3.2986723
211000 1.846776 1000 0.82053992 3.3143802
212000 2.0198569 1000 0.82832647 3.3300882
213000 2.1932938 1000 0.82676865 3.3457962
214000 2.3676898 1000 0.82425781 3.3615041
215000 2.5424879 1000 0.83127148 3.3772121
216000 2.715348 1000 0.83925992 3.3929201
217000 2.8844988 1000 0.84390181 3.408628
218000 3.0485029 1000 0.85705713 3.424336
219000 3.211767 1000 0.85325946 3.440044
220000 3.3767338 1000 0.85641557 3.4557519
221000 3.5419538 1000 0.86922287 3.4714599
222000 3.710084 1000 0.89591143 3.4871678
223000 3.880873 1000 0.90395821 3.5028758
224000 4.054816 1000 0.91161431 3.5185838
225000 4.2260928 1000 0.92716425 3.5342917
226000 4.3996999 1000 0.91664886 3.5499997
227000 4.5679309 1000 0.9128853 3.5657077
228000 4.7353978 1000 0.91063998 3.5814156
229000 4.9045198 1000 0.90616712 3.5971236
230000 5.079206 1000 0.9042797 3.6128316
231000 5.252316 1000 0.91588137 3.6285395
232000 5.4218178 1000 0.92322871 3.6442475
233000 5.592988 1000 0.92370885 3.6599554
234000 5.753634 1000 0.91531408 3.6756634
235000 5.9159088 1000 0.91016621 3.6913714
236000 6.0817358 1000 0.89501073 3.7070793
237000 6.249059 1000 0.88504426 3.7227873
238000 6.4182718 1000 0.88268268 3.7384953
239000 6.5897119 1000 0.87811868 3.7542032
240000 6.758353 1000 0.88272663 3.7699112
241000 6.928581 1000 0.87751512 3.7856191
242000 7.0978079 1000 0.87017281 3.8013271
243000 7.268832 1000 0.86587613 3.8170351
244000 7.439904 1000 0.85157794 3.832743
245000 7.6105168 1000 0.8291738 3.848451
246000 7.7830069 1000 0.82315948 3.864159
247000 7.9578128 1000 0.81231703 3.8798669
248000 8.134944 1000 0.79931415 3.8955749
249000 8.3061719 1000 0.78877578 3.9112829
250000 8.476692 1000 0.78519942 3.9269908
251000 8.6525538 1000 0.78837716 3.9426988
252000 8.8288019 1000 0.79621044 3.9584067
253000 9.006846 1000 0.78744385 3.9741147
254000 9.1839809 1000 0.78810047 3.9898227
255000 9.3600328 1000 0.79053484 4.0055306
256000 9.538172 1000 0.79976932 4.0212386
257000 9.7188668 1000 0.81724577 4.0369466
258000 9.9032769 1000 0.81135963 4.0526545
259000 10.084928 1000 0.82017101 4.0683625
260000 10.266693 1000 0.82352898 4.0840704
261000 10.449515 1000 0.81662689 4.0997784
262000 10.630166 1000 0.82707216 4.1154864
263000 10.812056 1000 0.82001278 4.1311943
264000 10.991668 1000 0.81136264 4.1469023
265000 11.172162 1000 0.80507755 4.1626103
266000 11.353101 1000 0.80247583 4.1783182
267000 11.533476 1000 0.78870449 4.1940262
268000 11.716022 1000 0.77775428 4.2097342
269000 11.900351 1000 0.78170639 4.2254421
270000 12.083609 1000 0.78023258 4.2411501
271000 12.266298 1000 0.76257507 4.256858
272000 12.449454 1000 0.75871195 4.272566
273000 12.633748 1000 0.75909277 4.288274
274000 12.820916 1000 0.76329234 4.3039819
275000 13.004197 1000 0.76188557 4.3196899
276000 13.188507 1000 0.75974847 4.3353979
277000 13.372202 1000 0.75392834 4.3511058
278000 13.557712 1000 0.74837333 4.3668138
279000 13.747933 1000 0.74268307 4.3825218
280000 13.934871 1000 0.73840427 4.3982297
281000 14.11717 1000 0.73817851 4.4139377
282000 14.30208 1000 0.73666069 4.4296456
283000 14.485039 1000 0.74064713 4.4453536
284000 14.671087 1000 0.73916222 4.4610616
285000 14.863267 1000 0.73225442 4.4767695
286000 15.050005 1000 0.7312283 4.4924775
287000 15.234556 1000 0.72947519 4.5081855
288000 15.422593 1000 0.72469992 4.5238934
289000 15.609153 1000 0.70843645 4.5396014
290000 15.797906 1000 0.69731415 4.5553093
291000 15.983677 1000 0.69099822 4.5710173
292000 16.168935 1000 0.68855366 4.5867253
293000 16.355853 1000 0.69826256 4.6024332
294000 16.544831 1000 0.70211589 4.6181412
295000 16.733875 1000 0.7055847 4.6338492
296000 16.918698 1000 0.69692413 4.6495571
297000 17.100869 1000 0.68027227 4.6652651
298000 17.280404 1000 0.67254493 4.6809731
299000 17.46406 1000 0.67767946 4.696681
300000 17.652748 1000 0.68480172 4.712389
301000 17.84199 1000 0.67864643 4.7280969
302000 18.025759 1000 0.67656342 4.7438049
303000 18.208747 1000 0.67719641 4.7595129
304000 18.391225 1000 0.68049491 4.7752208
305000 18.576276 1000 0.68230722 4.7909288
306000 18.764125 1000 0.67985 4.8066368
307000 18.956063 1000 0.67790944 4.8223447
308000 19.147159 1000 0.6836647 4.8380527
309000 19.339173 1000 0.69705355 4.8537606
310000 19.530591 1000 0.69858847 4.8694686
311000 19.720214 1000 0.69448554 4.8851766
312000 19.907717 1000 0.68878539 4.9008845
313000 20.088793 1000 0.68810484 4.9165925
314000 20.268118 1000 0.68483484 4.9323005
315000 20.445564 1000 0.67732034 4.9480084
316000 20.627415 1000 0.67943319 4.9637164
317000 20.807826 1000 0.67326868 4.9794244
318000 20.983587 1000 0.67762092 4.9951323
319000 21.156655 1000 0.68914624 5.0108403
320000 21.331391 1000 0.69872806 5.0265482
321000 21.506313 1000 0.71510434 5.0422562
322000 21.679505 1000 0.71452122 5.0579642
323000 21.85396 1000 0.71765429 5.0736721
324000 22.02904 1000 0.72748838 5.0893801
325000 22.205191 1000 0.72974854 5.1050881
326000 22.38063 1000 0.73324928 5.120796
327000 22.555817 1000 0.72479525 5.136504
328000 22.729859 1000 0.71942855 5.152212
329000 22.903234 1000 0.71890587 5.1679199
330000 23.078575 1000 0.73495891 5.1836279
331000 23.252865 1000 0.74306733 5.1993358
332000 23.427175 1000 0.75274051 5.2150438
333000 23.604881 1000 0.75981346 5.2307518
334000 23.789045 1000 0.75410165 5.2464597
335000 23.971105 1000 0.74802374 5.2621677
336000 24.150954 1000 0.73111266 5.2778757
337000 24.331991 1000 0.72226021 5.2935836
338000 24.515157 1000 0.70866271 5.3092916
339000 24.69639 1000 0.70253496 5.3249995
340000 24.879524 1000 0.69381505 5.3407075
341000 25.061928 1000 0.68285569 5.3564155
342000 25.2437 1000 0.67262303 5.3721234
343000 25.423809 1000 0.67160137 5.3878314
344000 25.605531 1000 0.67658439 5.4035394
345000 25.78848 1000 0.67113748 5.4192473
346000 25.969866 1000 0.67506296 5.4349553
347000 26.152485 1000 0.67686518 5.4506633
348000 26.335445 1000 0.68878941 5.4663712
349000 26.522271 1000 0.70728493 5.4820792
350000 26.709942 1000 0.70870657 5.4977871
351000 26.889998 1000 0.71541489 5.5134951
352000 27.069872 1000 0.71827633 5.5292031
353000 27.249259 1000 0.7099127 5.544911
354000 27.428386 1000 0.70507946 5.560619
355000 27.607797 1000 0.70709703 5.576327
356000 27.788887 1000 0.70637714 5.5920349
357000 27.975344 1000 0.7088694 5.6077429
358000 28.164236 1000 0.70907948 5.6234508
359000 28.352999 1000 0.71504714 5.6391588
360000 28.539172 1000 0.71417205 5.6548668
361000 28.722691 1000 0.70716852 5.6705747
362000 28.906856 1000 0.70193967 5.6862827
363000 29.087598 1000 0.69786793 5.7019907
364000 29.268141 1000 0.68714789 5.7176986
365000 29.450765 1000 0.68170443 5.7334066
366000 29.633131 1000 0.67832571 5.7491146
367000 29.816219 1000 0.67809457 5.7648225
368000 29.999479 1000 0.66886004 5.7805305
369000 30.182675 1000 0.67233336 5.7962384
370000 30.36698 1000 0.67433369 5.8119464
371000 30.550787 1000 0.67478226 5.8276544
372000 30.736018 1000 0.67882814 5.8433623
373000 30.922576 1000 0.68494254 5.8590703
374000 31.107558 1000 0.69046765 5.8747783
375000 31.291329 1000 0.69398953 5.8904862
376000 31.474582 1000 0.68692367 5.9061942
377000 31.656979 1000 0.674184 5.9219022
378000 31.83851 1000 0.65899449 5.9376101
379000 32.019869 1000 0.65198402 5.9533181
380000 32.200375 1000 0.64366122 5.969026
381000 32.381651 1000 0.64443345 5.984734
382000 32.561897 1000 0.64655912 6.000442
383000 32.743947 1000 0.64894161 6.0161499
384000 32.927231 1000 0.65259561 6.0318579
385000 33.11882 1000 0.65230446 6.0475659
386000 33.311072 1000 0.64177598 6.0632738
387000 33.50435 1000 0.63900349 6.0789818
388000 33.695734 1000 0.64611067 6.0946897
389000 33.885915 1000 0.64943993 6.1103977
390000 34.076093 1000 0.66303716 6.1261057
391000 34.264909 1000 0.68916583 6.1418136
392000 34.45411 1000 0.71501556 6.1575216
393000 34.644116 1000 0.73685375 6.1732296
394000 34.834608 1000 0.74461041 6.1889375
395000 35.025693 1000 0.75251204 6.2046455
396000 35.217372 1000 0.75493054 6.2203535
397000 35.407008 1000 0.77028775 6.2360614
398000 35.594868 1000 0.7686439 6.2517694
399000 35.778411 1000 0.75167376 6.2674773
400000 35.962646 1000 0.73505917 6.2831853
Loop time of 35.9627 on 4 procs for 200000 steps with 1000 atoms
Performance: 22704.278 tau/day, 5561.323 timesteps/s
99.0% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 2.0549 | 3.4094 | 4.9773 | 72.1 | 9.48
Neigh | 0.022087 | 0.026923 | 0.032716 | 2.9 | 0.07
Comm | 7.3555 | 9.2143 | 10.854 | 53.0 | 25.62
Output | 0.0046289 | 0.0058927 | 0.0071292 | 1.4 | 0.02
Modify | 17.504 | 19.601 | 22.342 | 44.9 | 54.50
Other | | 3.705 | | | 10.30
Nlocal: 250 ave 269 max 225 min
Histogram: 1 0 0 0 0 1 0 1 0 1
Nghost: 408.5 ave 500 max 320 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Neighs: 1262.25 ave 1665 max 880 min
Histogram: 1 0 1 0 0 0 0 1 0 1
Total # of neighbors = 5049
Ave neighs/atom = 5.049
Neighbor list builds = 166
Dangerous builds = 0
Total wall time: 0:00:57

32
examples/hugoniostat/in.hugoniostat
View File

@ -15,7 +15,7 @@
units lj units lj
boundary p p p boundary p p p
atom_style atomic atom_style atomic
# Set up FCC lattice with z axis along <110> # Set up FCC lattice with z axis along <110>
@ -39,10 +39,10 @@ pair_coeff * * 1.0 0.8908987
fix 3 all box/relax aniso 0.0 vmax 1.0e-4 nreset 100 fix 3 all box/relax aniso 0.0 vmax 1.0e-4 nreset 100
thermo 100 thermo 100
thermo_style custom step temp pe etotal pxx pyy pzz lx ly lz thermo_style custom step temp pe etotal pxx pyy pzz lx ly lz
min_modify line quadratic min_modify line quadratic
minimize 0.0 1.0e-6 10000 100000 minimize 0.0 1.0e-6 10000 100000
# Define initial velocity # Define initial velocity
@ -51,8 +51,6 @@ write_restart restart.equil
# Start Run #1 # Start Run #1
log log.nodrag
clear clear
read_restart restart.equil read_restart restart.equil
@ -87,22 +85,20 @@ thermo_style custom step temp ke epair etotal pzz v_tau lz f_myhug v_dele v_us v
fix stress all print 10 "${time} ${pzz} ${tau} " screen no append stress_vs_t.dat title '#time pzz tau (no drag)' fix stress all print 10 "${time} ${pzz} ${tau} " screen no append stress_vs_t.dat title '#time pzz tau (no drag)'
#dump id all atom 500 dump.hugoniostat #dump id all atom 500 dump.hugoniostat
#dump 2 all image 500 image.*.jpg type type & #dump 2 all image 500 image.*.jpg type type &
# axes yes 0.8 0.02 view 60 -30 # axes yes 0.8 0.02 view 60 -30
#dump_modify 2 pad 5 #dump_modify 2 pad 5
#dump 3 all movie 500 movie.mpg type type & #dump 3 all movie 500 movie.mpg type type &
# axes yes 0.8 0.02 view 60 -30 # axes yes 0.8 0.02 view 60 -30
#dump_modify 3 pad 5 #dump_modify 3 pad 5
run 10000 run 10000
# Start Run #2 # Start Run #2
log log.drag
clear clear
read_restart restart.equil read_restart restart.equil
@ -137,12 +133,10 @@ thermo_style custom step temp ke epair etotal pzz v_tau lz f_myhug v_dele v_us v
fix stress all print 10 "${time} ${pzz} ${tau} " screen no append stress_vs_t.dat title '#time pzz tau (with drag)' fix stress all print 10 "${time} ${pzz} ${tau} " screen no append stress_vs_t.dat title '#time pzz tau (with drag)'
run 10000 run 10000
# Start Run #3 # Start Run #3
log log.nhchains
clear clear
read_restart restart.equil read_restart restart.equil
@ -177,5 +171,5 @@ thermo_style custom step temp ke epair etotal pzz v_tau lz f_myhug v_dele v_us v
fix stress all print 10 "${time} ${pzz} ${tau} " screen no append stress_vs_t.dat title '#time pzz tau (Nose-Hoover chain)' fix stress all print 10 "${time} ${pzz} ${tau} " screen no append stress_vs_t.dat title '#time pzz tau (Nose-Hoover chain)'
run 10000 run 10000

401
examples/hugoniostat/log.27Nov18.hugoniostat.g++.1 Normal file
View File

@ -0,0 +1,401 @@
LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# This script reproduces stress trajectories from Fig. 1 in
# Ravelo, Holian, Germann, and Lomdahl, PRB 70 014103 (2004)
#
# Three thermostatting scenarios are visited: undamped (nodrag),
# damped (drag) and Nose-Hoover chain (nhchains).
#
# The axial and shear stress trajectories are printed to the
# file "stress_vs_t.dat". For the damped case, the original figure
# seems to be a plot of 2*tau, rather than tau.
#
# The script also demonstrates how to
# orient a crystal along <110>,
# and how to use the lj/cubic pair style.
units lj
boundary p p p
atom_style atomic
# Set up FCC lattice with z axis along <110>
lattice fcc 1.4142136 orient x 0 0 1 orient y 1 -1 0 orient z 1 1 0
Lattice spacing in x,y,z = 1.41421 2 2
region mycell block 0.0 5.0 0.0 5.0 0.0 5.0 units lattice
create_box 1 mycell
Created orthogonal box = (0 0 0) to (7.07107 10 10)
1 by 1 by 1 MPI processor grid
mass * 1.0
create_atoms 1 box
Created 1000 atoms
Time spent = 0.000465155 secs
# Using units of Rmin, so sigma = 2^-1/6 = 0.8908987
pair_style lj/cubic
pair_coeff * * 1.0 0.8908987
# Relax box dimensions
fix 3 all box/relax aniso 0.0 vmax 1.0e-4 nreset 100
thermo 100
thermo_style custom step temp pe etotal pxx pyy pzz lx ly lz
min_modify line quadratic
minimize 0.0 1.0e-6 10000 100000
WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168)
Neighbor list info ...
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 1.84754
ghost atom cutoff = 1.84754
binsize = 0.923769, bins = 8 11 11
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cubic, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/3d/newton
bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.247 | 4.247 | 4.247 Mbytes
Step Temp PotEng TotEng Pxx Pyy Pzz Lx Ly Lz
0 0 -6.2937539 -6.2937539 -2.7722431 -2.7722431 -2.7722431 7.0710677 9.9999999 9.9999999
100 0 -6.3319018 -6.3319018 -0.75971321 -0.75971321 -0.75971321 7.0003571 9.8999999 9.8999999
134 0 -6.3344257 -6.3344257 -4.5005818e-13 -4.9677973e-13 -4.9219424e-13 6.9780266 9.8684199 9.8684199
Loop time of 0.0724094 on 1 procs for 134 steps with 1000 atoms
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-6.2937539309 -6.33442568056 -6.33442568056
Force two-norm initial, final = 3395.29 5.83329e-10
Force max component initial, final = 1960.27 3.42093e-10
Final line search alpha, max atom move = 1 3.42093e-10
Iterations, force evaluations = 134 137
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.054599 | 0.054599 | 0.054599 | 0.0 | 75.40
Neigh | 0.0011106 | 0.0011106 | 0.0011106 | 0.0 | 1.53
Comm | 0.002012 | 0.002012 | 0.002012 | 0.0 | 2.78
Output | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.03
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 0.01467 | | | 20.26
Nlocal: 1000 ave 1000 max 1000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1724 ave 1724 max 1724 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 21000 ave 21000 max 21000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 21000
Ave neighs/atom = 21
Neighbor list builds = 1
Dangerous builds = 0
# Define initial velocity
velocity all create 0.01 87287 mom yes rot yes dist gaussian
write_restart restart.equil
# Start Run #1
clear
using 1 OpenMP thread(s) per MPI task
read_restart restart.equil
restoring atom style atomic from restart
orthogonal box = (0.0465206 0.06579 0.06579) to (7.02455 9.93421 9.93421)
1 by 1 by 1 MPI processor grid
restoring pair style lj/cubic from restart
1000 atoms
neighbor 0.2 bin
neigh_modify every 1 delay 0 check yes
timestep 0.001
reset_timestep 0
# Pzz = 40.0, drag/damping term off
fix myhug all nphug temp 1.0 1.0 10.0 z 40.0 40.0 70.0 drag 0.0 tchain 1 pchain 0
# Specify reference state from paper, times 1000 atoms
fix_modify myhug e0 -6334.0 p0 0.0 v0 680.73519
# Add fix energy to ouput etotal
fix_modify myhug energy yes
# Define output
variable dele equal f_myhug[1] # energy delta [temperature]
variable us equal f_myhug[2] # shock velocity [distance/time]
variable up equal f_myhug[3] # particle velocity [distance/time]
variable pzz equal pzz # axial stress
variable tau equal 0.5*(pzz-0.5*(pxx+pyy)) # shear stress
variable time equal dt*step
thermo 1000
thermo_style custom step temp ke epair etotal pzz v_tau lz f_myhug v_dele v_us v_up
fix stress all print 10 "${time} ${pzz} ${tau} " screen no append stress_vs_t.dat title '#time pzz tau (no drag)'
#dump id all atom 500 dump.hugoniostat
#dump 2 all image 500 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30
#dump_modify 2 pad 5
#dump 3 all movie 500 movie.mpg type type # axes yes 0.8 0.02 view 60 -30
#dump_modify 3 pad 5
run 10000
Neighbor list info ...
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 1.74754
ghost atom cutoff = 1.74754
binsize = 0.873769, bins = 8 12 12
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cubic, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/3d/newton
bin: standard
Per MPI rank memory allocation (min/avg/max) = 2.771 | 2.771 | 2.771 Mbytes
Step Temp KinEng E_pair TotEng Pzz v_tau Lz f_myhug v_dele v_us v_up
0 0.01 0.014985 -6.3344257 -6.3194407 0.014381062 -0.0002397183 9.8684199 0 -0.0048551451 2.3814196 0.0041108654
1000 0.0093381489 0.013993216 -2.170443 -6.3381216 129.15286 58.544417 8.3142516 -4.1816719 0.93744258 23.519053 3.7381989
2000 0.24794909 0.37155171 -5.8915802 -6.0429087 8.3850692 1.3744507 9.5938765 -0.5228803 -0.2435043 13.910468 0.4103393
3000 0.38920701 0.5832267 -3.768677 -6.6246124 72.742761 28.486747 8.623805 -3.439162 0.003825459 19.697379 2.5139668
4000 0.67009971 1.0041444 -4.2080644 -6.1365367 35.596179 3.9344133 8.7508422 -2.9326167 -0.58039603 14.529822 1.6677129
5000 0.41848975 0.62710689 -4.8393088 -6.1026724 30.626544 4.6387208 8.7827245 -1.8904705 -0.31996439 13.670884 1.5250343
6000 0.22410139 0.33581594 -3.7652941 -6.0923259 50.807437 7.2229456 8.2549488 -2.6628477 -0.017396966 14.4806 2.3884652
7000 0.095001485 0.14235972 -4.5436753 -6.7307217 35.8743 3.4938089 8.4476287 -2.3294061 -0.052272192 12.957528 1.8846881
8000 0.043277437 0.064851239 -4.6264096 -6.2447456 39.658659 6.7266325 8.4327483 -1.6831873 0.070488482 13.553882 1.9918311
9000 0.018271956 0.027380526 -4.4239627 -6.3085661 41.708324 5.9081923 8.3463321 -1.9119839 0.091057512 13.503882 2.1025305
10000 0.0082840001 0.012413574 -4.622252 -6.3316699 39.830379 6.5596321 8.4109569 -1.7218314 0.099435465 13.482451 2.0110543
Loop time of 6.20702 on 1 procs for 10000 steps with 1000 atoms
Performance: 139197.321 tau/day, 1611.080 timesteps/s
98.8% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 5.0198 | 5.0198 | 5.0198 | 0.0 | 80.87
Neigh | 0.21405 | 0.21405 | 0.21405 | 0.0 | 3.45
Comm | 0.16164 | 0.16164 | 0.16164 | 0.0 | 2.60
Output | 0.00053501 | 0.00053501 | 0.00053501 | 0.0 | 0.01
Modify | 0.7419 | 0.7419 | 0.7419 | 0.0 | 11.95
Other | | 0.06911 | | | 1.11
Nlocal: 1000 ave 1000 max 1000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1886 ave 1886 max 1886 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 20874 ave 20874 max 20874 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 20874
Ave neighs/atom = 20.874
Neighbor list builds = 188
Dangerous builds = 0
# Start Run #2
clear
using 1 OpenMP thread(s) per MPI task
read_restart restart.equil
restoring atom style atomic from restart
orthogonal box = (0.0465206 0.06579 0.06579) to (7.02455 9.93421 9.93421)
1 by 1 by 1 MPI processor grid
restoring pair style lj/cubic from restart
1000 atoms
neighbor 0.2 bin
neigh_modify every 1 delay 0 check yes
timestep 0.001
reset_timestep 0
# Pzz = 40.0, drag/damping term on
fix myhug all nphug temp 1.0 1.0 1.0 z 40.0 40.0 70.0 drag 200.0 tchain 1 pchain 0
# Specify reference state from paper, times 1000 atoms
fix_modify myhug e0 -6334.0 p0 0.0 v0 680.73519
# Add fix energy to ouput etotal
fix_modify myhug energy yes
# Define output
variable dele equal f_myhug[1] # energy delta [temperature]
variable us equal f_myhug[2] # shock velocity [distance/time]
variable up equal f_myhug[3] # particle velocity [distance/time]
variable pzz equal pzz # axial stress
variable tau equal 0.5*(pzz-0.5*(pxx+pyy)) # shear stress
variable time equal dt*step
thermo 1000
thermo_style custom step temp ke epair etotal pzz v_tau lz f_myhug v_dele v_us v_up
fix stress all print 10 "${time} ${pzz} ${tau} " screen no append stress_vs_t.dat title '#time pzz tau (with drag)'
run 10000
Neighbor list info ...
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 1.74754
ghost atom cutoff = 1.74754
binsize = 0.873769, bins = 8 12 12
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cubic, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/3d/newton
bin: standard
Per MPI rank memory allocation (min/avg/max) = 2.771 | 2.771 | 2.771 Mbytes
Step Temp KinEng E_pair TotEng Pzz v_tau Lz f_myhug v_dele v_us v_up
0 0.01 0.014985 -6.3344257 -6.3194407 0.014381062 -0.0002397183 9.8684199 0 -0.0048551451 2.3814196 0.0041108654
1000 0.0062572991 0.0093765627 -5.9890874 -7.64465 18.918117 7.5844397 9.2338165 -1.6649392 0.02341947 13.976996 0.92138738
2000 0.006845108 0.010257394 -5.4565813 -7.9786876 37.064254 15.537266 8.9496404 -2.5323637 0.1023062 16.325405 1.5455017
3000 0.0073276109 0.010980425 -5.3663425 -7.9938818 39.907292 16.807488 8.9154852 -2.6385197 0.11818131 16.639049 1.6326833
4000 0.0069296915 0.010384143 -5.3623404 -8.0023271 40.010741 16.851482 8.9144328 -2.6503708 0.11868152 16.651571 1.6356847
5000 0.0076142476 0.01140995 -5.3631447 -8.0108329 39.997648 16.846756 8.9145416 -2.6590981 0.11841154 16.649778 1.6353255
6000 0.0077053839 0.011546518 -5.3628542 -8.0192007 39.991597 16.840313 8.9145803 -2.6678931 0.11818376 16.648851 1.6351691
7000 0.0077405662 0.011599239 -5.3623534 -8.0275624 40.000448 16.844008 8.9145774 -2.6768081 0.11809914 16.650669 1.6353525
8000 0.008067359 0.012088937 -5.3623759 -8.0359471 39.995327 16.840134 8.9146099 -2.6856601 0.11787118 16.649881 1.6352204
9000 0.0083223114 0.012470984 -5.3622992 -8.0443714 40.00571 16.847763 8.9146503 -2.6945431 0.11781538 16.652389 1.6353987
10000 0.0091249143 0.013673684 -5.3630142 -8.0529573 39.987196 16.837314 8.9146848 -2.7036168 0.11743028 16.648831 1.6349911
Loop time of 5.48047 on 1 procs for 10000 steps with 1000 atoms
Performance: 157650.687 tau/day, 1824.661 timesteps/s
98.8% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 4.5166 | 4.5166 | 4.5166 | 0.0 | 82.41
Neigh | 0.012162 | 0.012162 | 0.012162 | 0.0 | 0.22
Comm | 0.14168 | 0.14168 | 0.14168 | 0.0 | 2.59
Output | 0.00053787 | 0.00053787 | 0.00053787 | 0.0 | 0.01
Modify | 0.74394 | 0.74394 | 0.74394 | 0.0 | 13.57
Other | | 0.06553 | | | 1.20
Nlocal: 1000 ave 1000 max 1000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1724 ave 1724 max 1724 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 21000 ave 21000 max 21000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 21000
Ave neighs/atom = 21
Neighbor list builds = 11
Dangerous builds = 0
# Start Run #3
clear
using 1 OpenMP thread(s) per MPI task
read_restart restart.equil
restoring atom style atomic from restart
orthogonal box = (0.0465206 0.06579 0.06579) to (7.02455 9.93421 9.93421)
1 by 1 by 1 MPI processor grid
restoring pair style lj/cubic from restart
1000 atoms
neighbor 0.2 bin
neigh_modify every 1 delay 0 check yes
timestep 0.001
reset_timestep 0
# Pzz = 40.0, drag/damping term off, Nose-Hoover chains
fix myhug all nphug temp 1.0 1.0 1.0 z 40.0 40.0 70.0
# Specify reference state from paper, times 1000 atoms
fix_modify myhug e0 -6334.0 p0 0.0 v0 680.73519
# Add fix energy to ouput etotal
fix_modify myhug energy yes
# Define output
variable dele equal f_myhug[1] # energy delta [temperature]
variable us equal f_myhug[2] # shock velocity [distance/time]
variable up equal f_myhug[3] # particle velocity [distance/time]
variable pzz equal pzz # axial stress
variable tau equal 0.5*(pzz-0.5*(pxx+pyy)) # shear stress
variable time equal dt*step
thermo 1000
thermo_style custom step temp ke epair etotal pzz v_tau lz f_myhug v_dele v_us v_up
fix stress all print 10 "${time} ${pzz} ${tau} " screen no append stress_vs_t.dat title '#time pzz tau (Nose-Hoover chain)'
run 10000
Neighbor list info ...
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 1.74754
ghost atom cutoff = 1.74754
binsize = 0.873769, bins = 8 12 12
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cubic, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/3d/newton
bin: standard
Per MPI rank memory allocation (min/avg/max) = 2.771 | 2.771 | 2.771 Mbytes
Step Temp KinEng E_pair TotEng Pzz v_tau Lz f_myhug v_dele v_us v_up
0 0.01 0.014985 -6.3344257 -6.3194407 0.014381062 -0.0002397183 9.8684199 0 -0.0048551451 2.3814196 0.0041108654
1000 0.0083300394 0.012482564 -5.5023188 -6.3233387 35.610076 14.886667 8.9677982 -0.83350251 0.093761848 16.159481 1.500112
2000 0.020386462 0.030549113 -5.2949349 -6.2805556 41.760388 17.563305 8.896033 -1.0161699 0.11780863 16.85284 1.6868235
3000 0.049693152 0.074465188 -5.3469434 -6.2493961 39.030372 16.123483 8.9325594 -0.9769179 0.073097387 16.601986 1.6003716
4000 0.11859514 0.17771482 -5.207077 -6.3242752 40.941558 16.507785 8.9213147 -1.2949131 0.018189678 16.904156 1.6487282
5000 0.13014573 0.19502337 -5.2610248 -6.269279 39.059628 15.609345 8.9431685 -1.2032776 -0.00023747376 16.701437 1.5920344
6000 0.1381307 0.20698886 -5.171005 -6.2931942 40.904837 16.242165 8.9222854 -1.3291781 -0.0044770368 16.905086 1.6471589
7000 0.12107326 0.18142828 -5.2602554 -6.2438099 39.060928 15.57765 8.9397525 -1.1649827 0.0055890257 16.671524 1.594944
8000 0.14333636 0.21478954 -5.1717123 -6.304602 40.876188 16.205815 8.9218142 -1.3476793 -0.0069396327 16.895033 1.6469846
9000 0.12159663 0.18221255 -5.2591911 -6.2587685 39.228648 15.677869 8.9376641 -1.18179 0.0077357066 16.688862 1.6001283
10000 0.15321883 0.22959841 -5.1881787 -6.3448453 40.666451 16.146177 8.922851 -1.386265 -0.0091929687 16.860705 1.6418699
Loop time of 5.6426 on 1 procs for 10000 steps with 1000 atoms
Performance: 153120.907 tau/day, 1772.233 timesteps/s
98.7% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 4.5653 | 4.5653 | 4.5653 | 0.0 | 80.91
Neigh | 0.10885 | 0.10885 | 0.10885 | 0.0 | 1.93
Comm | 0.14695 | 0.14695 | 0.14695 | 0.0 | 2.60
Output | 0.00055218 | 0.00055218 | 0.00055218 | 0.0 | 0.01
Modify | 0.75364 | 0.75364 | 0.75364 | 0.0 | 13.36
Other | | 0.0673 | | | 1.19
Nlocal: 1000 ave 1000 max 1000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1724 ave 1724 max 1724 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 20654 ave 20654 max 20654 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 20654
Ave neighs/atom = 20.654
Neighbor list builds = 94
Dangerous builds = 0
Total wall time: 0:00:17

401
examples/hugoniostat/log.27Nov18.hugoniostat.g++.4 Normal file
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LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# This script reproduces stress trajectories from Fig. 1 in
# Ravelo, Holian, Germann, and Lomdahl, PRB 70 014103 (2004)
#
# Three thermostatting scenarios are visited: undamped (nodrag),
# damped (drag) and Nose-Hoover chain (nhchains).
#
# The axial and shear stress trajectories are printed to the
# file "stress_vs_t.dat". For the damped case, the original figure
# seems to be a plot of 2*tau, rather than tau.
#
# The script also demonstrates how to
# orient a crystal along <110>,
# and how to use the lj/cubic pair style.
units lj
boundary p p p
atom_style atomic
# Set up FCC lattice with z axis along <110>
lattice fcc 1.4142136 orient x 0 0 1 orient y 1 -1 0 orient z 1 1 0
Lattice spacing in x,y,z = 1.41421 2 2
region mycell block 0.0 5.0 0.0 5.0 0.0 5.0 units lattice
create_box 1 mycell
Created orthogonal box = (0 0 0) to (7.07107 10 10)
1 by 2 by 2 MPI processor grid
mass * 1.0
create_atoms 1 box
Created 1000 atoms
Time spent = 0.0003438 secs
# Using units of Rmin, so sigma = 2^-1/6 = 0.8908987
pair_style lj/cubic
pair_coeff * * 1.0 0.8908987
# Relax box dimensions
fix 3 all box/relax aniso 0.0 vmax 1.0e-4 nreset 100
thermo 100
thermo_style custom step temp pe etotal pxx pyy pzz lx ly lz
min_modify line quadratic
minimize 0.0 1.0e-6 10000 100000
WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168)
Neighbor list info ...
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 1.84754
ghost atom cutoff = 1.84754
binsize = 0.923769, bins = 8 11 11
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cubic, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/3d/newton
bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.211 | 4.211 | 4.211 Mbytes
Step Temp PotEng TotEng Pxx Pyy Pzz Lx Ly Lz
0 0 -6.2937539 -6.2937539 -2.7722431 -2.7722431 -2.7722431 7.0710677 9.9999999 9.9999999
100 0 -6.3319018 -6.3319018 -0.75971321 -0.75971321 -0.75971321 7.0003571 9.8999999 9.8999999
134 0 -6.3344257 -6.3344257 -4.5046204e-13 -4.92206e-13 -4.9610344e-13 6.9780266 9.8684199 9.8684199
Loop time of 0.0269771 on 4 procs for 134 steps with 1000 atoms
94.3% CPU use with 4 MPI tasks x 1 OpenMP threads
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-6.2937539309 -6.33442568056 -6.33442568056
Force two-norm initial, final = 3395.29 5.80609e-10
Force max component initial, final = 1960.27 3.41627e-10
Final line search alpha, max atom move = 1 3.41627e-10
Iterations, force evaluations = 134 137
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.011534 | 0.013897 | 0.016008 | 1.3 | 51.51
Neigh | 0.00024176 | 0.00029498 | 0.00035191 | 0.0 | 1.09
Comm | 0.0029764 | 0.0050126 | 0.0073018 | 2.2 | 18.58
Output | 1.8835e-05 | 1.9968e-05 | 2.2888e-05 | 0.0 | 0.07
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 0.007753 | | | 28.74
Nlocal: 250 ave 305 max 205 min
Histogram: 1 0 0 0 2 0 0 0 0 1
Nghost: 829 ave 874 max 774 min
Histogram: 1 0 0 0 0 0 2 0 0 1
Neighs: 5250 ave 6445 max 4305 min
Histogram: 1 0 0 2 0 0 0 0 0 1
Total # of neighbors = 21000
Ave neighs/atom = 21
Neighbor list builds = 1
Dangerous builds = 0
# Define initial velocity
velocity all create 0.01 87287 mom yes rot yes dist gaussian
write_restart restart.equil
# Start Run #1
clear
using 1 OpenMP thread(s) per MPI task
read_restart restart.equil
restoring atom style atomic from restart
orthogonal box = (0.0465206 0.06579 0.06579) to (7.02455 9.93421 9.93421)
1 by 2 by 2 MPI processor grid
restoring pair style lj/cubic from restart
1000 atoms
neighbor 0.2 bin
neigh_modify every 1 delay 0 check yes
timestep 0.001
reset_timestep 0
# Pzz = 40.0, drag/damping term off
fix myhug all nphug temp 1.0 1.0 10.0 z 40.0 40.0 70.0 drag 0.0 tchain 1 pchain 0
# Specify reference state from paper, times 1000 atoms
fix_modify myhug e0 -6334.0 p0 0.0 v0 680.73519
# Add fix energy to ouput etotal
fix_modify myhug energy yes
# Define output
variable dele equal f_myhug[1] # energy delta [temperature]
variable us equal f_myhug[2] # shock velocity [distance/time]
variable up equal f_myhug[3] # particle velocity [distance/time]
variable pzz equal pzz # axial stress
variable tau equal 0.5*(pzz-0.5*(pxx+pyy)) # shear stress
variable time equal dt*step
thermo 1000
thermo_style custom step temp ke epair etotal pzz v_tau lz f_myhug v_dele v_us v_up
fix stress all print 10 "${time} ${pzz} ${tau} " screen no append stress_vs_t.dat title '#time pzz tau (no drag)'
#dump id all atom 500 dump.hugoniostat
#dump 2 all image 500 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30
#dump_modify 2 pad 5
#dump 3 all movie 500 movie.mpg type type # axes yes 0.8 0.02 view 60 -30
#dump_modify 3 pad 5
run 10000
Neighbor list info ...
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 1.74754
ghost atom cutoff = 1.74754
binsize = 0.873769, bins = 8 12 12
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cubic, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/3d/newton
bin: standard
Per MPI rank memory allocation (min/avg/max) = 2.717 | 2.809 | 3.086 Mbytes
Step Temp KinEng E_pair TotEng Pzz v_tau Lz f_myhug v_dele v_us v_up
0 0.01 0.014985 -6.3344257 -6.3194407 0.014347835 -0.00026463907 9.8684199 0 -0.0048551516 2.3786668 0.0041061135
1000 0.010586668 0.015864122 -2.1721826 -6.3380886 129.03334 58.456626 8.3141284 -4.1817701 0.93542408 23.507246 3.7366154
2000 0.3321368 0.49770699 -5.584787 -6.0546694 12.097343 1.2026972 9.4615963 -0.96758935 -0.3571439 13.858218 0.5942385
3000 0.46981685 0.70402055 -3.9208474 -6.3911005 63.005989 22.559106 8.6828663 -3.1742737 -0.16958917 18.776521 2.2842567
4000 0.54866493 0.82217439 -4.1703408 -6.2427645 38.408608 4.9066022 8.6573289 -2.894598 -0.45434132 14.506935 1.8023166
5000 0.30625495 0.45892304 -4.7355785 -6.186448 35.000599 6.2097986 8.6658098 -1.9097925 -0.19603125 13.896448 1.7145489
6000 0.13938196 0.20886386 -4.303964 -5.7629121 50.370681 12.189231 8.3966581 -1.6678119 0.11451271 15.088809 2.2724852
7000 0.055349516 0.082941249 -5.2031342 -6.8043199 30.859256 6.5562297 8.6850282 -1.684127 0.020586458 13.152479 1.5971879
8000 0.027926794 0.0418483 -4.5281656 -5.4484008 48.145681 12.229919 8.4107051 -0.96208352 0.19922201 14.821877 2.2112219
9000 0.018195086 0.027265336 -4.9847444 -6.5712684 37.347655 8.7291385 8.5606968 -1.6137894 0.10912534 13.773573 1.8458438
10000 0.0082893467 0.012421586 -5.0130076 -6.6821423 36.46118 8.3386716 8.5689995 -1.6815563 0.1065388 13.651975 1.8180818
Loop time of 2.01177 on 4 procs for 10000 steps with 1000 atoms
Performance: 429472.539 tau/day, 4970.747 timesteps/s
98.1% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 1.2437 | 1.2651 | 1.2843 | 1.7 | 62.89
Neigh | 0.051696 | 0.052503 | 0.053247 | 0.3 | 2.61
Comm | 0.24826 | 0.26724 | 0.28867 | 3.5 | 13.28
Output | 0.00058603 | 0.00085759 | 0.0016623 | 0.0 | 0.04
Modify | 0.37363 | 0.37671 | 0.38189 | 0.5 | 18.73
Other | | 0.04935 | | | 2.45
Nlocal: 250 ave 260 max 240 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Nghost: 927.5 ave 934 max 921 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Neighs: 5048.5 ave 5203 max 4889 min
Histogram: 1 1 0 0 0 0 0 0 1 1
Total # of neighbors = 20194
Ave neighs/atom = 20.194
Neighbor list builds = 175
Dangerous builds = 0
# Start Run #2
clear
using 1 OpenMP thread(s) per MPI task
read_restart restart.equil
restoring atom style atomic from restart
orthogonal box = (0.0465206 0.06579 0.06579) to (7.02455 9.93421 9.93421)
1 by 2 by 2 MPI processor grid
restoring pair style lj/cubic from restart
1000 atoms
neighbor 0.2 bin
neigh_modify every 1 delay 0 check yes
timestep 0.001
reset_timestep 0
# Pzz = 40.0, drag/damping term on
fix myhug all nphug temp 1.0 1.0 1.0 z 40.0 40.0 70.0 drag 200.0 tchain 1 pchain 0
# Specify reference state from paper, times 1000 atoms
fix_modify myhug e0 -6334.0 p0 0.0 v0 680.73519
# Add fix energy to ouput etotal
fix_modify myhug energy yes
# Define output
variable dele equal f_myhug[1] # energy delta [temperature]
variable us equal f_myhug[2] # shock velocity [distance/time]
variable up equal f_myhug[3] # particle velocity [distance/time]
variable pzz equal pzz # axial stress
variable tau equal 0.5*(pzz-0.5*(pxx+pyy)) # shear stress
variable time equal dt*step
thermo 1000
thermo_style custom step temp ke epair etotal pzz v_tau lz f_myhug v_dele v_us v_up
fix stress all print 10 "${time} ${pzz} ${tau} " screen no append stress_vs_t.dat title '#time pzz tau (with drag)'
run 10000
Neighbor list info ...
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 1.74754
ghost atom cutoff = 1.74754
binsize = 0.873769, bins = 8 12 12
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cubic, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/3d/newton
bin: standard
Per MPI rank memory allocation (min/avg/max) = 2.717 | 2.809 | 3.086 Mbytes
Step Temp KinEng E_pair TotEng Pzz v_tau Lz f_myhug v_dele v_us v_up
0 0.01 0.014985 -6.3344257 -6.3194407 0.014347835 -0.00026463907 9.8684199 0 -0.0048551516 2.3786668 0.0041061135
1000 0.0063089138 0.0094539073 -5.9892326 -7.6448129 18.914956 7.5823222 9.2337797 -1.6650342 0.023426454 13.975434 0.92133642
2000 0.0068813683 0.01031173 -5.4566765 -7.9789037 37.064192 15.537213 8.9495783 -2.5325388 0.10234565 16.32485 1.5455517
3000 0.0072427316 0.010853233 -5.3662818 -7.9940958 39.906002 16.80569 8.9154322 -2.6386672 0.11821344 16.638326 1.6327015
4000 0.0070936522 0.010629838 -5.3626164 -8.0025859 40.007994 16.850321 8.9143648 -2.6505993 0.11869226 16.650416 1.6356859
5000 0.0074091958 0.01110268 -5.3628943 -8.0110325 39.998199 16.845204 8.9144816 -2.6592409 0.11846422 16.649379 1.6353872
6000 0.0077388573 0.011596678 -5.3629264 -8.0194804 39.995216 16.842807 8.9145056 -2.6681507 0.11826582 16.648964 1.635306
7000 0.0076023298 0.011392091 -5.3621083 -8.0277598 39.998343 16.839762 8.9144789 -2.6770435 0.11810824 16.649386 1.6353924
8000 0.007691692 0.011526001 -5.361706 -8.0360632 40.000701 16.839078 8.9144843 -2.6858833 0.11795313 16.649923 1.6354361
9000 0.0082153298 0.012310672 -5.3620899 -8.0446091 40.006134 16.845865 8.914544 -2.6948299 0.11785259 16.651566 1.6354969
10000 0.0088368792 0.013242063 -5.3625357 -8.0530825 39.989575 16.835079 8.914577 -2.7037888 0.1174907 16.648402 1.6351306
Loop time of 1.80214 on 4 procs for 10000 steps with 1000 atoms
Performance: 479429.980 tau/day, 5548.958 timesteps/s
98.4% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 1.1353 | 1.1591 | 1.1787 | 1.5 | 64.32
Neigh | 0.0028975 | 0.0029137 | 0.0029218 | 0.0 | 0.16
Comm | 0.20882 | 0.22752 | 0.25213 | 3.4 | 12.62
Output | 0.00058103 | 0.0007953 | 0.0014329 | 0.0 | 0.04
Modify | 0.36598 | 0.36908 | 0.37078 | 0.3 | 20.48
Other | | 0.04277 | | | 2.37
Nlocal: 250 ave 258 max 239 min
Histogram: 1 0 0 0 1 0 0 0 1 1
Nghost: 829 ave 840 max 821 min
Histogram: 1 1 0 0 0 1 0 0 0 1
Neighs: 5250 ave 5360 max 5090 min
Histogram: 1 0 0 0 1 0 0 0 0 2
Total # of neighbors = 21000
Ave neighs/atom = 21
Neighbor list builds = 10
Dangerous builds = 0
# Start Run #3
clear
using 1 OpenMP thread(s) per MPI task
read_restart restart.equil
restoring atom style atomic from restart
orthogonal box = (0.0465206 0.06579 0.06579) to (7.02455 9.93421 9.93421)
1 by 2 by 2 MPI processor grid
restoring pair style lj/cubic from restart
1000 atoms
neighbor 0.2 bin
neigh_modify every 1 delay 0 check yes
timestep 0.001
reset_timestep 0
# Pzz = 40.0, drag/damping term off, Nose-Hoover chains
fix myhug all nphug temp 1.0 1.0 1.0 z 40.0 40.0 70.0
# Specify reference state from paper, times 1000 atoms
fix_modify myhug e0 -6334.0 p0 0.0 v0 680.73519
# Add fix energy to ouput etotal
fix_modify myhug energy yes
# Define output
variable dele equal f_myhug[1] # energy delta [temperature]
variable us equal f_myhug[2] # shock velocity [distance/time]
variable up equal f_myhug[3] # particle velocity [distance/time]
variable pzz equal pzz # axial stress
variable tau equal 0.5*(pzz-0.5*(pxx+pyy)) # shear stress
variable time equal dt*step
thermo 1000
thermo_style custom step temp ke epair etotal pzz v_tau lz f_myhug v_dele v_us v_up
fix stress all print 10 "${time} ${pzz} ${tau} " screen no append stress_vs_t.dat title '#time pzz tau (Nose-Hoover chain)'
run 10000
Neighbor list info ...
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 1.74754
ghost atom cutoff = 1.74754
binsize = 0.873769, bins = 8 12 12
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cubic, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/3d/newton
bin: standard
Per MPI rank memory allocation (min/avg/max) = 2.717 | 2.809 | 3.086 Mbytes
Step Temp KinEng E_pair TotEng Pzz v_tau Lz f_myhug v_dele v_us v_up
0 0.01 0.014985 -6.3344257 -6.3194407 0.014347835 -0.00026463907 9.8684199 0 -0.0048551516 2.3786668 0.0041061135
1000 0.0078345827 0.011740122 -5.501714 -6.3232649 35.616592 14.888101 8.9677603 -0.833291 0.093891974 16.160626 1.5002802
2000 0.019260469 0.028861813 -5.2936047 -6.2784351 41.771445 17.563018 8.895899 -1.0136922 0.11811779 16.853929 1.687161
3000 0.048111305 0.072094791 -5.3454082 -6.2447367 39.061491 16.137184 8.932261 -0.97142325 0.073850675 16.606004 1.6012602
4000 0.11854629 0.17764161 -5.2071426 -6.3210422 40.843054 16.426156 8.9202992 -1.2915412 0.017621345 16.874925 1.6476105
5000 0.13634167 0.204308 -5.2645153 -6.3135608 39.098316 15.628006 8.9407716 -1.2533534 -0.00067532215 16.688495 1.5948471
6000 0.14222646 0.21312635 -5.1774703 -6.3289809 40.888616 16.260775 8.9214855 -1.3646369 -0.0041713956 16.89472 1.6475159
7000 0.12683662 0.19006468 -5.2679846 -6.2838171 39.084233 15.633883 8.939337 -1.2058972 0.0057260888 16.672835 1.5957701
8000 0.14531516 0.21775476 -5.1737923 -6.3237483 40.861161 16.191124 8.9199968 -1.3677107 -0.0065481979 16.876021 1.6482339
9000 0.12123357 0.18166851 -5.2546748 -6.2570254 39.276123 15.677988 8.9363522 -1.1840191 0.0075191856 16.687414 1.6022039
10000 0.14771416 0.22134967 -5.1833988 -6.3104954 40.578265 16.080163 8.9245634 -1.3484463 -0.0098090911 16.857414 1.6386293
Loop time of 1.8702 on 4 procs for 10000 steps with 1000 atoms
Performance: 461983.152 tau/day, 5347.027 timesteps/s
98.4% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 1.1723 | 1.1812 | 1.1956 | 0.9 | 63.16
Neigh | 0.028221 | 0.030409 | 0.035555 | 1.7 | 1.63
Comm | 0.22963 | 0.24139 | 0.25155 | 1.6 | 12.91
Output | 0.00055218 | 0.00077897 | 0.0014515 | 0.0 | 0.04
Modify | 0.37165 | 0.37241 | 0.3732 | 0.1 | 19.91
Other | | 0.04404 | | | 2.35
Nlocal: 250 ave 257 max 244 min
Histogram: 1 0 0 1 1 0 0 0 0 1
Nghost: 832.25 ave 840 max 822 min
Histogram: 1 0 0 0 0 0 2 0 0 1
Neighs: 5144.25 ave 5282 max 4949 min
Histogram: 1 0 0 0 0 1 0 1 0 1
Total # of neighbors = 20577
Ave neighs/atom = 20.577
Neighbor list builds = 95
Dangerous builds = 0
Total wall time: 0:00:05

55
examples/indent/log.5Oct16.indent.g++.1 → examples/indent/log.27Nov18.indent.g++.1
View File

@ -1,4 +1,5 @@
LAMMPS (5 Oct 2016) LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# 2d indenter simulation # 2d indenter simulation
dimension 2 dimension 2
@ -18,6 +19,7 @@ Created orthogonal box = (0 0 -0.283174) to (22.6539 19.6189 0.283174)
1 by 1 by 1 MPI processor grid 1 by 1 by 1 MPI processor grid
create_atoms 1 box create_atoms 1 box
Created 420 atoms Created 420 atoms
Time spent = 0.000351191 secs
mass 1 1.0 mass 1 1.0
mass 2 1.0 mass 2 1.0
@ -57,7 +59,7 @@ fix 5 all enforce2d
thermo 1000 thermo 1000
thermo_modify temp new thermo_modify temp new
WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474) WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:488)
#dump 1 all atom 250 dump.indent #dump 1 all atom 250 dump.indent
@ -69,13 +71,18 @@ WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474
run 30000 run 30000
Neighbor list info ... Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 5 steps, check yes update every 1 steps, delay 5 steps, check yes
max neighbors/atom: 2000, page size: 100000 max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 2.8 master list distance cutoff = 2.8
ghost atom cutoff = 2.8 ghost atom cutoff = 2.8
binsize = 1.4 -> bins = 17 15 1 binsize = 1.4, bins = 17 15 1
Memory usage per processor = 2.4697 Mbytes 1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/2d/newton
bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.043 | 3.043 | 3.043 Mbytes
Step Temp E_pair E_mol TotEng Press Volume Step Temp E_pair E_mol TotEng Press Volume
0 0.2 -3.1727576 0 -3.0018052 -1.436185 444.53333 0 0.2 -3.1727576 0 -3.0018052 -1.436185 444.53333
1000 0.11974254 -3.0876892 0 -2.9853378 -0.037059247 440.78771 1000 0.11974254 -3.0876892 0 -2.9853378 -0.037059247 440.78771
@ -108,20 +115,20 @@ Step Temp E_pair E_mol TotEng Press Volume
28000 0.1183178 -3.0017823 0 -2.9006488 1.3477212 474.08453 28000 0.1183178 -3.0017823 0 -2.9006488 1.3477212 474.08453
29000 0.118332 -2.9855957 0 -2.88445 1.4002777 478.49231 29000 0.118332 -2.9855957 0 -2.88445 1.4002777 478.49231
30000 0.11691453 -2.9721091 0 -2.872175 1.6266108 479.0394 30000 0.11691453 -2.9721091 0 -2.872175 1.6266108 479.0394
Loop time of 2.36919 on 1 procs for 30000 steps with 420 atoms Loop time of 2.58797 on 1 procs for 30000 steps with 420 atoms
Performance: 3282134.431 tau/day, 12662.556 timesteps/s Performance: 3004676.853 tau/day, 11592.117 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 1.7824 | 1.7824 | 1.7824 | 0.0 | 75.23 Pair | 1.7803 | 1.7803 | 1.7803 | 0.0 | 68.79
Neigh | 0.073035 | 0.073035 | 0.073035 | 0.0 | 3.08 Neigh | 0.074505 | 0.074505 | 0.074505 | 0.0 | 2.88
Comm | 0.023414 | 0.023414 | 0.023414 | 0.0 | 0.99 Comm | 0.038266 | 0.038266 | 0.038266 | 0.0 | 1.48
Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.01 Output | 0.00033927 | 0.00033927 | 0.00033927 | 0.0 | 0.01
Modify | 0.42744 | 0.42744 | 0.42744 | 0.0 | 18.04 Modify | 0.61562 | 0.61562 | 0.61562 | 0.0 | 23.79
Other | | 0.06268 | | | 2.65 Other | | 0.07897 | | | 3.05
Nlocal: 420 ave 420 max 420 min Nlocal: 420 ave 420 max 420 min
Histogram: 1 0 0 0 0 0 0 0 0 0 Histogram: 1 0 0 0 0 0 0 0 0 0
@ -139,7 +146,7 @@ Dangerous builds = 0
unfix 4 unfix 4
run 30000 run 30000
Memory usage per processor = 2.46978 Mbytes Per MPI rank memory allocation (min/avg/max) = 3.043 | 3.043 | 3.043 Mbytes
Step Temp E_pair E_mol TotEng Press Volume Step Temp E_pair E_mol TotEng Press Volume
30000 0.11691453 -2.9721091 0 -2.872175 1.6267079 479.0108 30000 0.11691453 -2.9721091 0 -2.872175 1.6267079 479.0108
31000 0.10925212 -3.0270482 0 -2.9336637 -0.33277278 488.93429 31000 0.10925212 -3.0270482 0 -2.9336637 -0.33277278 488.93429
@ -172,20 +179,20 @@ Step Temp E_pair E_mol TotEng Press Volume
58000 0.10703451 -3.04105 0 -2.949561 -0.2673909 482.03847 58000 0.10703451 -3.04105 0 -2.949561 -0.2673909 482.03847
59000 0.11041464 -3.0439806 0 -2.9496023 -0.17616699 481.33957 59000 0.11041464 -3.0439806 0 -2.9496023 -0.17616699 481.33957
60000 0.12014097 -3.05226 0 -2.949568 -0.21176633 481.15213 60000 0.12014097 -3.05226 0 -2.949568 -0.21176633 481.15213
Loop time of 2.11008 on 1 procs for 30000 steps with 420 atoms Loop time of 2.20628 on 1 procs for 30000 steps with 420 atoms
Performance: 3685166.663 tau/day, 14217.464 timesteps/s Performance: 3524485.426 tau/day, 13597.552 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 1.7612 | 1.7612 | 1.7612 | 0.0 | 83.46 Pair | 1.7599 | 1.7599 | 1.7599 | 0.0 | 79.77
Neigh | 0.072587 | 0.072587 | 0.072587 | 0.0 | 3.44 Neigh | 0.074152 | 0.074152 | 0.074152 | 0.0 | 3.36
Comm | 0.023835 | 0.023835 | 0.023835 | 0.0 | 1.13 Comm | 0.037216 | 0.037216 | 0.037216 | 0.0 | 1.69
Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.01 Output | 0.00033259 | 0.00033259 | 0.00033259 | 0.0 | 0.02
Modify | 0.19556 | 0.19556 | 0.19556 | 0.0 | 9.27 Modify | 0.25688 | 0.25688 | 0.25688 | 0.0 | 11.64
Other | | 0.05669 | | | 2.69 Other | | 0.07779 | | | 3.53
Nlocal: 420 ave 420 max 420 min Nlocal: 420 ave 420 max 420 min
Histogram: 1 0 0 0 0 0 0 0 0 0 Histogram: 1 0 0 0 0 0 0 0 0 0

57
examples/indent/log.5Oct16.indent.g++.4 → examples/indent/log.27Nov18.indent.g++.4
View File

@ -1,4 +1,5 @@
LAMMPS (5 Oct 2016) LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# 2d indenter simulation # 2d indenter simulation
dimension 2 dimension 2
@ -18,6 +19,7 @@ Created orthogonal box = (0 0 -0.283174) to (22.6539 19.6189 0.283174)
2 by 2 by 1 MPI processor grid 2 by 2 by 1 MPI processor grid
create_atoms 1 box create_atoms 1 box
Created 420 atoms Created 420 atoms
Time spent = 0.00031352 secs
mass 1 1.0 mass 1 1.0
mass 2 1.0 mass 2 1.0
@ -57,7 +59,7 @@ fix 5 all enforce2d
thermo 1000 thermo 1000
thermo_modify temp new thermo_modify temp new
WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474) WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:488)
#dump 1 all atom 250 dump.indent #dump 1 all atom 250 dump.indent
@ -69,13 +71,18 @@ WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474
run 30000 run 30000
Neighbor list info ... Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 5 steps, check yes update every 1 steps, delay 5 steps, check yes
max neighbors/atom: 2000, page size: 100000 max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 2.8 master list distance cutoff = 2.8
ghost atom cutoff = 2.8 ghost atom cutoff = 2.8
binsize = 1.4 -> bins = 17 15 1 binsize = 1.4, bins = 17 15 1
Memory usage per processor = 2.47636 Mbytes 1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/2d/newton
bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.047 | 3.047 | 3.047 Mbytes
Step Temp E_pair E_mol TotEng Press Volume Step Temp E_pair E_mol TotEng Press Volume
0 0.2 -3.1727576 0 -3.0018052 -1.436185 444.53333 0 0.2 -3.1727576 0 -3.0018052 -1.436185 444.53333
1000 0.11573595 -3.0964873 0 -2.9975606 -0.20448672 441.83732 1000 0.11573595 -3.0964873 0 -2.9975606 -0.20448672 441.83732
@ -108,20 +115,20 @@ Step Temp E_pair E_mol TotEng Press Volume
28000 0.11718062 -2.993818 0 -2.8936565 1.143781 478.94786 28000 0.11718062 -2.993818 0 -2.8936565 1.143781 478.94786
29000 0.10922042 -2.9873887 0 -2.8940313 1.6184815 473.13968 29000 0.10922042 -2.9873887 0 -2.8940313 1.6184815 473.13968
30000 0.11475456 -2.9749758 0 -2.876888 1.8682946 472.49357 30000 0.11475456 -2.9749758 0 -2.876888 1.8682946 472.49357
Loop time of 1.05783 on 4 procs for 30000 steps with 420 atoms Loop time of 1.15893 on 4 procs for 30000 steps with 420 atoms
Performance: 7350928.409 tau/day, 28360.063 timesteps/s Performance: 6709635.246 tau/day, 25885.938 timesteps/s
99.2% CPU use with 4 MPI tasks x no OpenMP threads 97.7% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.40826 | 0.46628 | 0.5198 | 6.6 | 44.08 Pair | 0.39848 | 0.4603 | 0.53798 | 8.6 | 39.72
Neigh | 0.017807 | 0.019817 | 0.021682 | 1.1 | 1.87 Neigh | 0.018286 | 0.020391 | 0.022765 | 1.4 | 1.76
Comm | 0.22255 | 0.26884 | 0.31893 | 8.2 | 25.41 Comm | 0.18903 | 0.27493 | 0.34712 | 13.2 | 23.72
Output | 0.0005722 | 0.00060749 | 0.00070214 | 0.2 | 0.06 Output | 0.00055623 | 0.00077116 | 0.0014129 | 0.0 | 0.07
Modify | 0.18744 | 0.19364 | 0.20341 | 1.5 | 18.31 Modify | 0.28166 | 0.29302 | 0.30362 | 1.5 | 25.28
Other | | 0.1086 | | | 10.27 Other | | 0.1095 | | | 9.45
Nlocal: 105 ave 115 max 90 min Nlocal: 105 ave 115 max 90 min
Histogram: 1 0 0 0 1 0 0 0 0 2 Histogram: 1 0 0 0 1 0 0 0 0 2
@ -139,7 +146,7 @@ Dangerous builds = 0
unfix 4 unfix 4
run 30000 run 30000
Memory usage per processor = 2.47641 Mbytes Per MPI rank memory allocation (min/avg/max) = 3.047 | 3.048 | 3.048 Mbytes
Step Temp E_pair E_mol TotEng Press Volume Step Temp E_pair E_mol TotEng Press Volume
30000 0.11475456 -2.9749758 0 -2.876888 1.8675667 472.67773 30000 0.11475456 -2.9749758 0 -2.876888 1.8675667 472.67773
31000 0.11574891 -3.0442299 0 -2.9452921 -0.72600606 489.16618 31000 0.11574891 -3.0442299 0 -2.9452921 -0.72600606 489.16618
@ -172,20 +179,20 @@ Step Temp E_pair E_mol TotEng Press Volume
58000 0.11858604 -3.0812503 0 -2.9798874 -0.17502776 463.2168 58000 0.11858604 -3.0812503 0 -2.9798874 -0.17502776 463.2168
59000 0.11344551 -3.0768536 0 -2.9798847 -0.32382437 465.29204 59000 0.11344551 -3.0768536 0 -2.9798847 -0.32382437 465.29204
60000 0.11637998 -3.0793607 0 -2.9798836 -0.45942931 466.04868 60000 0.11637998 -3.0793607 0 -2.9798836 -0.45942931 466.04868
Loop time of 0.87344 on 4 procs for 30000 steps with 420 atoms Loop time of 0.903556 on 4 procs for 30000 steps with 420 atoms
Performance: 8902734.020 tau/day, 34346.968 timesteps/s Performance: 8605992.311 tau/day, 33202.131 timesteps/s
99.3% CPU use with 4 MPI tasks x no OpenMP threads 97.8% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.38824 | 0.45201 | 0.49914 | 6.9 | 51.75 Pair | 0.3899 | 0.45567 | 0.53041 | 8.7 | 50.43
Neigh | 0.0175 | 0.020234 | 0.022472 | 1.5 | 2.32 Neigh | 0.017401 | 0.021048 | 0.024747 | 2.1 | 2.33
Comm | 0.21322 | 0.26426 | 0.33067 | 10.0 | 30.25 Comm | 0.17915 | 0.26432 | 0.34168 | 13.8 | 29.25
Output | 0.00049305 | 0.00051773 | 0.00058699 | 0.2 | 0.06 Output | 0.00051928 | 0.00093985 | 0.0021935 | 0.0 | 0.10
Modify | 0.04793 | 0.053404 | 0.05745 | 1.8 | 6.11 Modify | 0.067609 | 0.075224 | 0.08228 | 2.4 | 8.33
Other | | 0.08302 | | | 9.50 Other | | 0.08635 | | | 9.56
Nlocal: 105 ave 112 max 98 min Nlocal: 105 ave 112 max 98 min
Histogram: 1 0 1 0 0 0 0 1 0 1 Histogram: 1 0 1 0 0 0 0 1 0 1
@ -198,4 +205,4 @@ Total # of neighbors = 3569
Ave neighs/atom = 8.49762 Ave neighs/atom = 8.49762
Neighbor list builds = 634 Neighbor list builds = 634
Dangerous builds = 0 Dangerous builds = 0
Total wall time: 0:00:01 Total wall time: 0:00:02

153
examples/indent/log.5Oct16.indent.min.g++.1 → examples/indent/log.27Nov18.indent.min.g++.1
View File

@ -1,4 +1,5 @@
LAMMPS (5 Oct 2016) LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# 2d indenter simulation with minimization instead of dynamics # 2d indenter simulation with minimization instead of dynamics
dimension 2 dimension 2
@ -18,6 +19,7 @@ Created orthogonal box = (0 0 -0.283174) to (22.6539 19.6189 0.283174)
1 by 1 by 1 MPI processor grid 1 by 1 by 1 MPI processor grid
create_atoms 1 box create_atoms 1 box
Created 420 atoms Created 420 atoms
Time spent = 0.000453234 secs
mass * 1.0 mass * 1.0
@ -57,24 +59,29 @@ thermo 10
#dump_modify 3 pad 4 #dump_modify 3 pad 4
minimize 1.0e-6 1.0e-6 1000 1000 minimize 1.0e-6 1.0e-6 1000 1000
WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168)
Neighbor list info ... Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 0 steps, check yes update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000 max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 2.8 master list distance cutoff = 2.8
ghost atom cutoff = 2.8 ghost atom cutoff = 2.8
binsize = 1.4 -> bins = 17 15 1 binsize = 1.4, bins = 17 15 1
Memory usage per processor = 3.5947 Mbytes 1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/2d/newton
bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.168 | 4.168 | 4.168 Mbytes
Step Temp E_pair E_mol TotEng Press Volume Step Temp E_pair E_mol TotEng Press Volume
0 0 -3.1727576 0 -3.1727576 -1.5977027 444.53333 0 0 -3.1727576 0 -3.1727576 -1.5977027 444.53333
10 0 -3.1815908 0 -3.1815908 -1.1226904 440.57558 10 0 -3.1815908 0 -3.1815908 -1.1226904 440.57558
20 0 -3.1895471 0 -3.1895471 -0.86027602 436.93033 20 0 -3.1895471 0 -3.1895471 -0.86027602 436.93033
30 0 -3.1908366 0 -3.1908366 -0.72179223 436.93033 30 0 -3.1908366 0 -3.1908366 -0.72179223 436.93033
35 0 -3.1909386 0 -3.1909386 -0.69788745 433.53082 35 0 -3.1909386 0 -3.1909386 -0.69788745 433.53082
Loop time of 0.00874686 on 1 procs for 35 steps with 420 atoms Loop time of 0.00889349 on 1 procs for 35 steps with 420 atoms
102.9% CPU use with 1 MPI tasks x no OpenMP threads 98.1% CPU use with 1 MPI tasks x 1 OpenMP threads
Minimization stats: Minimization stats:
Stopping criterion = energy tolerance Stopping criterion = energy tolerance
@ -88,12 +95,12 @@ Minimization stats:
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.0074182 | 0.0074182 | 0.0074182 | 0.0 | 84.81 Pair | 0.0073352 | 0.0073352 | 0.0073352 | 0.0 | 82.48
Neigh | 0.00042582 | 0.00042582 | 0.00042582 | 0.0 | 4.87 Neigh | 0.00039649 | 0.00039649 | 0.00039649 | 0.0 | 4.46
Comm | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.83 Comm | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 1.11
Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.25 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.31
Modify | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 1.27 Modify | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 1.90
Other | | 0.0006967 | | | 7.96 Other | | 0.0008671 | | | 9.75
Nlocal: 420 ave 420 max 420 min Nlocal: 420 ave 420 max 420 min
Histogram: 1 0 0 0 0 0 0 0 0 0 Histogram: 1 0 0 0 0 0 0 0 0 0
@ -114,8 +121,8 @@ fix 4 all indent $k sphere 10 13.0 0 6.0
fix 4 all indent 4414.24643457407 sphere 10 13.0 0 6.0 fix 4 all indent 4414.24643457407 sphere 10 13.0 0 6.0
fix_modify 4 energy yes fix_modify 4 energy yes
minimize 1.0e-6 1.0e-6 1000 1000 minimize 1.0e-6 1.0e-6 1000 1000
WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168)
Memory usage per processor = 3.5947 Mbytes Per MPI rank memory allocation (min/avg/max) = 4.168 | 4.168 | 4.168 Mbytes
Step Temp E_pair E_mol TotEng Press Volume Step Temp E_pair E_mol TotEng Press Volume
35 0 -3.1909386 0 -2.174369 -0.6944516 435.67574 35 0 -3.1909386 0 -2.174369 -0.6944516 435.67574
40 0 -3.1462704 0 -3.1261242 -0.20646557 435.67534 40 0 -3.1462704 0 -3.1261242 -0.20646557 435.67534
@ -127,9 +134,9 @@ Step Temp E_pair E_mol TotEng Press Volume
100 0 -3.1812307 0 -3.1805381 -0.15305004 434.96379 100 0 -3.1812307 0 -3.1805381 -0.15305004 434.96379
110 0 -3.1812588 0 -3.1805938 -0.12504604 432.50683 110 0 -3.1812588 0 -3.1805938 -0.12504604 432.50683
111 0 -3.1812728 0 -3.1805961 -0.12407116 432.50683 111 0 -3.1812728 0 -3.1805961 -0.12407116 432.50683
Loop time of 0.02054 on 1 procs for 76 steps with 420 atoms Loop time of 0.0211506 on 1 procs for 76 steps with 420 atoms
97.4% CPU use with 1 MPI tasks x no OpenMP threads 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads
Minimization stats: Minimization stats:
Stopping criterion = energy tolerance Stopping criterion = energy tolerance
@ -143,12 +150,12 @@ Minimization stats:
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.015534 | 0.015534 | 0.015534 | 0.0 | 75.63 Pair | 0.015347 | 0.015347 | 0.015347 | 0.0 | 72.56
Neigh | 0.0021462 | 0.0021462 | 0.0021462 | 0.0 | 10.45 Neigh | 0.002106 | 0.002106 | 0.002106 | 0.0 | 9.96
Comm | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.93 Comm | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 1.21
Output | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.31 Output | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.34
Modify | 0.00095463 | 0.00095463 | 0.00095463 | 0.0 | 4.65 Modify | 0.0013864 | 0.0013864 | 0.0013864 | 0.0 | 6.55
Other | | 0.001651 | | | 8.04 Other | | 0.001985 | | | 9.38
Nlocal: 420 ave 420 max 420 min Nlocal: 420 ave 420 max 420 min
Histogram: 1 0 0 0 0 0 0 0 0 0 Histogram: 1 0 0 0 0 0 0 0 0 0
@ -166,8 +173,8 @@ fix 4 all indent ${k1} sphere 10 12.5 0 6.0
fix 4 all indent 882.849286914813 sphere 10 12.5 0 6.0 fix 4 all indent 882.849286914813 sphere 10 12.5 0 6.0
fix_modify 4 energy yes fix_modify 4 energy yes
minimize 1.0e-6 1.0e-6 1000 1000 minimize 1.0e-6 1.0e-6 1000 1000
WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168)
Memory usage per processor = 3.5947 Mbytes Per MPI rank memory allocation (min/avg/max) = 4.168 | 4.168 | 4.168 Mbytes
Step Temp E_pair E_mol TotEng Press Volume Step Temp E_pair E_mol TotEng Press Volume
111 0 -3.1812728 0 -0.21796953 -0.12362158 434.07977 111 0 -3.1812728 0 -0.21796953 -0.12362158 434.07977
120 0 -2.9592755 0 -2.8003562 1.9418398 434.0832 120 0 -2.9592755 0 -2.8003562 1.9418398 434.0832
@ -179,9 +186,9 @@ Step Temp E_pair E_mol TotEng Press Volume
180 0 -3.1041304 0 -3.0969544 1.3751461 430.37017 180 0 -3.1041304 0 -3.0969544 1.3751461 430.37017
190 0 -3.1043441 0 -3.0970791 1.392095 430.37017 190 0 -3.1043441 0 -3.0970791 1.392095 430.37017
193 0 -3.1043345 0 -3.0970891 1.3934777 430.37017 193 0 -3.1043345 0 -3.0970891 1.3934777 430.37017
Loop time of 0.0210519 on 1 procs for 82 steps with 420 atoms Loop time of 0.0218823 on 1 procs for 82 steps with 420 atoms
104.5% CPU use with 1 MPI tasks x no OpenMP threads 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads
Minimization stats: Minimization stats:
Stopping criterion = energy tolerance Stopping criterion = energy tolerance
@ -195,12 +202,12 @@ Minimization stats:
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.01655 | 0.01655 | 0.01655 | 0.0 | 78.62 Pair | 0.016445 | 0.016445 | 0.016445 | 0.0 | 75.15
Neigh | 0.0016158 | 0.0016158 | 0.0016158 | 0.0 | 7.68 Neigh | 0.0015912 | 0.0015912 | 0.0015912 | 0.0 | 7.27
Comm | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.77 Comm | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 1.14
Output | 5.4359e-05 | 5.4359e-05 | 5.4359e-05 | 0.0 | 0.26 Output | 7.1526e-05 | 7.1526e-05 | 7.1526e-05 | 0.0 | 0.33
Modify | 0.0010245 | 0.0010245 | 0.0010245 | 0.0 | 4.87 Modify | 0.0014741 | 0.0014741 | 0.0014741 | 0.0 | 6.74
Other | | 0.001646 | | | 7.82 Other | | 0.002051 | | | 9.37
Nlocal: 420 ave 420 max 420 min Nlocal: 420 ave 420 max 420 min
Histogram: 1 0 0 0 0 0 0 0 0 0 Histogram: 1 0 0 0 0 0 0 0 0 0
@ -218,8 +225,8 @@ fix 4 all indent ${k1} sphere 10 12.0 0 6.0
fix 4 all indent 882.849286914813 sphere 10 12.0 0 6.0 fix 4 all indent 882.849286914813 sphere 10 12.0 0 6.0
fix_modify 4 energy yes fix_modify 4 energy yes
minimize 1.0e-6 1.0e-6 1000 1000 minimize 1.0e-6 1.0e-6 1000 1000
WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168)
Memory usage per processor = 3.5947 Mbytes Per MPI rank memory allocation (min/avg/max) = 4.168 | 4.168 | 4.168 Mbytes
Step Temp E_pair E_mol TotEng Press Volume Step Temp E_pair E_mol TotEng Press Volume
193 0 -3.1043345 0 2.0111862 1.3910056 431.13503 193 0 -3.1043345 0 2.0111862 1.3910056 431.13503
200 0 -2.5918177 0 -1.931934 5.51119 430.91952 200 0 -2.5918177 0 -1.931934 5.51119 430.91952
@ -235,9 +242,9 @@ Step Temp E_pair E_mol TotEng Press Volume
300 0 -3.1107855 0 -3.1043751 1.0663324 470.76888 300 0 -3.1107855 0 -3.1043751 1.0663324 470.76888
310 0 -3.1124671 0 -3.1059633 1.0375877 473.02275 310 0 -3.1124671 0 -3.1059633 1.0375877 473.02275
316 0 -3.1126981 0 -3.1061297 1.0266662 473.02275 316 0 -3.1126981 0 -3.1061297 1.0266662 473.02275
Loop time of 0.0372601 on 1 procs for 123 steps with 420 atoms Loop time of 0.0387044 on 1 procs for 123 steps with 420 atoms
99.3% CPU use with 1 MPI tasks x no OpenMP threads 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads
Minimization stats: Minimization stats:
Stopping criterion = linesearch alpha is zero Stopping criterion = linesearch alpha is zero
@ -251,12 +258,12 @@ Minimization stats:
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.028822 | 0.028822 | 0.028822 | 0.0 | 77.35 Pair | 0.028596 | 0.028596 | 0.028596 | 0.0 | 73.88
Neigh | 0.0035007 | 0.0035007 | 0.0035007 | 0.0 | 9.40 Neigh | 0.0035679 | 0.0035679 | 0.0035679 | 0.0 | 9.22
Comm | 0.00031781 | 0.00031781 | 0.00031781 | 0.0 | 0.85 Comm | 0.00047278 | 0.00047278 | 0.00047278 | 0.0 | 1.22
Output | 8.1539e-05 | 8.1539e-05 | 8.1539e-05 | 0.0 | 0.22 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.29
Modify | 0.0017815 | 0.0017815 | 0.0017815 | 0.0 | 4.78 Modify | 0.0025539 | 0.0025539 | 0.0025539 | 0.0 | 6.60
Other | | 0.002757 | | | 7.40 Other | | 0.003402 | | | 8.79
Nlocal: 420 ave 420 max 420 min Nlocal: 420 ave 420 max 420 min
Histogram: 1 0 0 0 0 0 0 0 0 0 Histogram: 1 0 0 0 0 0 0 0 0 0
@ -274,8 +281,8 @@ fix 4 all indent ${k1} sphere 10 11.4 0 6.0
fix 4 all indent 882.849286914813 sphere 10 11.4 0 6.0 fix 4 all indent 882.849286914813 sphere 10 11.4 0 6.0
fix_modify 4 energy yes fix_modify 4 energy yes
minimize 1.0e-6 1.0e-6 1000 1000 minimize 1.0e-6 1.0e-6 1000 1000
WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168)
Memory usage per processor = 3.5947 Mbytes Per MPI rank memory allocation (min/avg/max) = 4.168 | 4.168 | 4.168 Mbytes
Step Temp E_pair E_mol TotEng Press Volume Step Temp E_pair E_mol TotEng Press Volume
316 0 -3.1126981 0 5.3552772 1.0307152 471.16452 316 0 -3.1126981 0 5.3552772 1.0307152 471.16452
320 0 -2.7131804 0 0.70918694 3.910187 471.16482 320 0 -2.7131804 0 0.70918694 3.910187 471.16482
@ -294,9 +301,9 @@ Step Temp E_pair E_mol TotEng Press Volume
450 0 -3.0420658 0 -3.0294992 1.6461313 493.96169 450 0 -3.0420658 0 -3.0294992 1.6461313 493.96169
460 0 -3.0443144 0 -3.0312966 1.6701433 493.56812 460 0 -3.0443144 0 -3.0312966 1.6701433 493.56812
465 0 -3.0444584 0 -3.0313908 1.6713796 493.56812 465 0 -3.0444584 0 -3.0313908 1.6713796 493.56812
Loop time of 0.0447221 on 1 procs for 149 steps with 420 atoms Loop time of 0.046638 on 1 procs for 149 steps with 420 atoms
96.1% CPU use with 1 MPI tasks x no OpenMP threads 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads
Minimization stats: Minimization stats:
Stopping criterion = linesearch alpha is zero Stopping criterion = linesearch alpha is zero
@ -310,12 +317,12 @@ Minimization stats:
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.034669 | 0.034669 | 0.034669 | 0.0 | 77.52 Pair | 0.034523 | 0.034523 | 0.034523 | 0.0 | 74.02
Neigh | 0.0041096 | 0.0041096 | 0.0041096 | 0.0 | 9.19 Neigh | 0.0042307 | 0.0042307 | 0.0042307 | 0.0 | 9.07
Comm | 0.00039029 | 0.00039029 | 0.00039029 | 0.0 | 0.87 Comm | 0.00056744 | 0.00056744 | 0.00056744 | 0.0 | 1.22
Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.24 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.30
Modify | 0.0021372 | 0.0021372 | 0.0021372 | 0.0 | 4.78 Modify | 0.0030701 | 0.0030701 | 0.0030701 | 0.0 | 6.58
Other | | 0.00331 | | | 7.40 Other | | 0.004109 | | | 8.81
Nlocal: 420 ave 420 max 420 min Nlocal: 420 ave 420 max 420 min
Histogram: 1 0 0 0 0 0 0 0 0 0 Histogram: 1 0 0 0 0 0 0 0 0 0
@ -333,8 +340,8 @@ fix 4 all indent ${k1} sphere 10 11.2 0 6.0
fix 4 all indent 882.849286914813 sphere 10 11.2 0 6.0 fix 4 all indent 882.849286914813 sphere 10 11.2 0 6.0
fix_modify 4 energy yes fix_modify 4 energy yes
minimize 1.0e-6 1.0e-6 1000 1000 minimize 1.0e-6 1.0e-6 1000 1000
WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168)
Memory usage per processor = 3.59478 Mbytes Per MPI rank memory allocation (min/avg/max) = 4.168 | 4.168 | 4.168 Mbytes
Step Temp E_pair E_mol TotEng Press Volume Step Temp E_pair E_mol TotEng Press Volume
465 0 -3.0444584 0 -2.5580192 1.6715946 493.50462 465 0 -3.0444584 0 -2.5580192 1.6715946 493.50462
470 0 -2.9426683 0 -2.8814986 2.6421083 493.54443 470 0 -2.9426683 0 -2.8814986 2.6421083 493.54443
@ -357,9 +364,9 @@ Step Temp E_pair E_mol TotEng Press Volume
640 0 -3.0778611 0 -3.0710808 1.1946248 520.31492 640 0 -3.0778611 0 -3.0710808 1.1946248 520.31492
650 0 -3.0781525 0 -3.0715363 1.2031624 520.31492 650 0 -3.0781525 0 -3.0715363 1.2031624 520.31492
651 0 -3.0781525 0 -3.0715363 1.2031624 520.31492 651 0 -3.0781525 0 -3.0715363 1.2031624 520.31492
Loop time of 0.055048 on 1 procs for 186 steps with 420 atoms Loop time of 0.0571101 on 1 procs for 186 steps with 420 atoms
99.9% CPU use with 1 MPI tasks x no OpenMP threads 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads
Minimization stats: Minimization stats:
Stopping criterion = linesearch alpha is zero Stopping criterion = linesearch alpha is zero
@ -373,12 +380,12 @@ Minimization stats:
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.042811 | 0.042811 | 0.042811 | 0.0 | 77.77 Pair | 0.042337 | 0.042337 | 0.042337 | 0.0 | 74.13
Neigh | 0.0048847 | 0.0048847 | 0.0048847 | 0.0 | 8.87 Neigh | 0.0050063 | 0.0050063 | 0.0050063 | 0.0 | 8.77
Comm | 0.00049543 | 0.00049543 | 0.00049543 | 0.0 | 0.90 Comm | 0.00071383 | 0.00071383 | 0.00071383 | 0.0 | 1.25
Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.24 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.30
Modify | 0.0026782 | 0.0026782 | 0.0026782 | 0.0 | 4.87 Modify | 0.0038519 | 0.0038519 | 0.0038519 | 0.0 | 6.74
Other | | 0.004047 | | | 7.35 Other | | 0.005029 | | | 8.81
Nlocal: 420 ave 420 max 420 min Nlocal: 420 ave 420 max 420 min
Histogram: 1 0 0 0 0 0 0 0 0 0 Histogram: 1 0 0 0 0 0 0 0 0 0
@ -396,8 +403,8 @@ fix 4 all indent ${k1} sphere 10 11.0 0 6.0
fix 4 all indent 882.849286914813 sphere 10 11.0 0 6.0 fix 4 all indent 882.849286914813 sphere 10 11.0 0 6.0
fix_modify 4 energy yes fix_modify 4 energy yes
minimize 1.0e-6 1.0e-6 1000 1000 minimize 1.0e-6 1.0e-6 1000 1000
WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168)
Memory usage per processor = 3.59487 Mbytes Per MPI rank memory allocation (min/avg/max) = 4.169 | 4.169 | 4.169 Mbytes
Step Temp E_pair E_mol TotEng Press Volume Step Temp E_pair E_mol TotEng Press Volume
651 0 -3.0781525 0 -2.6488207 1.2032064 520.29591 651 0 -3.0781525 0 -2.6488207 1.2032064 520.29591
660 0 -3.0085949 0 -2.9796645 1.9715308 520.26872 660 0 -3.0085949 0 -2.9796645 1.9715308 520.26872
@ -415,9 +422,9 @@ Step Temp E_pair E_mol TotEng Press Volume
780 0 -3.065994 0 -3.0566273 1.931796 521.52157 780 0 -3.065994 0 -3.0566273 1.931796 521.52157
790 0 -3.0675084 0 -3.0577936 1.9283059 520.99202 790 0 -3.0675084 0 -3.0577936 1.9283059 520.99202
799 0 -3.0677005 0 -3.057959 1.9288603 520.99202 799 0 -3.0677005 0 -3.057959 1.9288603 520.99202
Loop time of 0.043978 on 1 procs for 148 steps with 420 atoms Loop time of 0.0457094 on 1 procs for 148 steps with 420 atoms
100.0% CPU use with 1 MPI tasks x no OpenMP threads 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads
Minimization stats: Minimization stats:
Stopping criterion = linesearch alpha is zero Stopping criterion = linesearch alpha is zero
@ -431,12 +438,12 @@ Minimization stats:
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.034369 | 0.034369 | 0.034369 | 0.0 | 78.15 Pair | 0.03413 | 0.03413 | 0.03413 | 0.0 | 74.67
Neigh | 0.0036526 | 0.0036526 | 0.0036526 | 0.0 | 8.31 Neigh | 0.0037162 | 0.0037162 | 0.0037162 | 0.0 | 8.13
Comm | 0.00038934 | 0.00038934 | 0.00038934 | 0.0 | 0.89 Comm | 0.00058603 | 0.00058603 | 0.00058603 | 0.0 | 1.28
Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.21 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.28
Modify | 0.0021935 | 0.0021935 | 0.0021935 | 0.0 | 4.99 Modify | 0.0031106 | 0.0031106 | 0.0031106 | 0.0 | 6.81
Other | | 0.00328 | | | 7.46 Other | | 0.00404 | | | 8.84
Nlocal: 420 ave 420 max 420 min Nlocal: 420 ave 420 max 420 min
Histogram: 1 0 0 0 0 0 0 0 0 0 Histogram: 1 0 0 0 0 0 0 0 0 0

153
examples/indent/log.5Oct16.indent.min.g++.4 → examples/indent/log.27Nov18.indent.min.g++.4
View File

@ -1,4 +1,5 @@
LAMMPS (5 Oct 2016) LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# 2d indenter simulation with minimization instead of dynamics # 2d indenter simulation with minimization instead of dynamics
dimension 2 dimension 2
@ -18,6 +19,7 @@ Created orthogonal box = (0 0 -0.283174) to (22.6539 19.6189 0.283174)
2 by 2 by 1 MPI processor grid 2 by 2 by 1 MPI processor grid
create_atoms 1 box create_atoms 1 box
Created 420 atoms Created 420 atoms
Time spent = 0.000312805 secs
mass * 1.0 mass * 1.0
@ -57,24 +59,29 @@ thermo 10
#dump_modify 3 pad 4 #dump_modify 3 pad 4
minimize 1.0e-6 1.0e-6 1000 1000 minimize 1.0e-6 1.0e-6 1000 1000
WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168)
Neighbor list info ... Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 0 steps, check yes update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000 max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 2.8 master list distance cutoff = 2.8
ghost atom cutoff = 2.8 ghost atom cutoff = 2.8
binsize = 1.4 -> bins = 17 15 1 binsize = 1.4, bins = 17 15 1
Memory usage per processor = 3.60136 Mbytes 1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/2d/newton
bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.172 | 4.172 | 4.172 Mbytes
Step Temp E_pair E_mol TotEng Press Volume Step Temp E_pair E_mol TotEng Press Volume
0 0 -3.1727576 0 -3.1727576 -1.5977027 444.53333 0 0 -3.1727576 0 -3.1727576 -1.5977027 444.53333
10 0 -3.1815908 0 -3.1815908 -1.1226904 440.57558 10 0 -3.1815908 0 -3.1815908 -1.1226904 440.57558
20 0 -3.1895471 0 -3.1895471 -0.86027602 436.93033 20 0 -3.1895471 0 -3.1895471 -0.86027602 436.93033
30 0 -3.1908366 0 -3.1908366 -0.72179223 436.93033 30 0 -3.1908366 0 -3.1908366 -0.72179223 436.93033
35 0 -3.1909386 0 -3.1909386 -0.69788745 433.53082 35 0 -3.1909386 0 -3.1909386 -0.69788745 433.53082
Loop time of 0.00329685 on 4 procs for 35 steps with 420 atoms Loop time of 0.00425965 on 4 procs for 35 steps with 420 atoms
75.8% CPU use with 4 MPI tasks x no OpenMP threads 91.0% CPU use with 4 MPI tasks x 1 OpenMP threads
Minimization stats: Minimization stats:
Stopping criterion = energy tolerance Stopping criterion = energy tolerance
@ -88,12 +95,12 @@ Minimization stats:
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.0018942 | 0.0019329 | 0.0019758 | 0.1 | 58.63 Pair | 0.0018404 | 0.0020409 | 0.002239 | 0.3 | 47.91
Neigh | 0.00011587 | 0.000121 | 0.00012612 | 0.0 | 3.67 Neigh | 0.00011182 | 0.00011867 | 0.00012565 | 0.0 | 2.79
Comm | 0.00034523 | 0.00040966 | 0.00046587 | 0.3 | 12.43 Comm | 0.00071144 | 0.0010059 | 0.0013125 | 0.7 | 23.62
Output | 4.3869e-05 | 4.667e-05 | 5.2929e-05 | 0.1 | 1.42 Output | 4.1723e-05 | 4.4882e-05 | 5.1022e-05 | 0.0 | 1.05
Modify | 2.4796e-05 | 3.7432e-05 | 5.0306e-05 | 0.2 | 1.14 Modify | 4.7445e-05 | 5.6326e-05 | 6.4611e-05 | 0.0 | 1.32
Other | | 0.0007492 | | | 22.73 Other | | 0.0009929 | | | 23.31
Nlocal: 105 ave 111 max 99 min Nlocal: 105 ave 111 max 99 min
Histogram: 1 1 0 0 0 0 0 0 1 1 Histogram: 1 1 0 0 0 0 0 0 1 1
@ -114,8 +121,8 @@ fix 4 all indent $k sphere 10 13.0 0 6.0
fix 4 all indent 4414.24643457407 sphere 10 13.0 0 6.0 fix 4 all indent 4414.24643457407 sphere 10 13.0 0 6.0
fix_modify 4 energy yes fix_modify 4 energy yes
minimize 1.0e-6 1.0e-6 1000 1000 minimize 1.0e-6 1.0e-6 1000 1000
WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168)
Memory usage per processor = 3.60136 Mbytes Per MPI rank memory allocation (min/avg/max) = 4.172 | 4.172 | 4.172 Mbytes
Step Temp E_pair E_mol TotEng Press Volume Step Temp E_pair E_mol TotEng Press Volume
35 0 -3.1909386 0 -2.174369 -0.6944516 435.67574 35 0 -3.1909386 0 -2.174369 -0.6944516 435.67574
40 0 -3.1462704 0 -3.1261242 -0.20646557 435.67534 40 0 -3.1462704 0 -3.1261242 -0.20646557 435.67534
@ -127,9 +134,9 @@ Step Temp E_pair E_mol TotEng Press Volume
100 0 -3.1812307 0 -3.1805381 -0.15305002 434.96379 100 0 -3.1812307 0 -3.1805381 -0.15305002 434.96379
110 0 -3.1812588 0 -3.1805938 -0.12504601 432.50683 110 0 -3.1812588 0 -3.1805938 -0.12504601 432.50683
111 0 -3.1812728 0 -3.1805961 -0.12407115 432.50683 111 0 -3.1812728 0 -3.1805961 -0.12407115 432.50683
Loop time of 0.00908947 on 4 procs for 76 steps with 420 atoms Loop time of 0.009408 on 4 procs for 76 steps with 420 atoms
96.2% CPU use with 4 MPI tasks x no OpenMP threads 98.4% CPU use with 4 MPI tasks x 1 OpenMP threads
Minimization stats: Minimization stats:
Stopping criterion = energy tolerance Stopping criterion = energy tolerance
@ -143,12 +150,12 @@ Minimization stats:
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.0037253 | 0.0040306 | 0.0043435 | 0.5 | 44.34 Pair | 0.0035956 | 0.0040194 | 0.0043173 | 0.5 | 42.72
Neigh | 0.00058532 | 0.00061685 | 0.00064421 | 0.1 | 6.79 Neigh | 0.00058937 | 0.00061256 | 0.00065064 | 0.0 | 6.51
Comm | 0.0012383 | 0.0015994 | 0.0019143 | 0.8 | 17.60 Comm | 0.0012782 | 0.0017276 | 0.0023015 | 1.0 | 18.36
Output | 0.00012493 | 0.0001325 | 0.00015235 | 0.1 | 1.46 Output | 0.00012088 | 0.00013882 | 0.00018907 | 0.0 | 1.48
Modify | 0.00026274 | 0.00028539 | 0.00030255 | 0.1 | 3.14 Modify | 0.00037575 | 0.00040001 | 0.00041938 | 0.0 | 4.25
Other | | 0.002425 | | | 26.68 Other | | 0.00251 | | | 26.68
Nlocal: 105 ave 111 max 99 min Nlocal: 105 ave 111 max 99 min
Histogram: 1 1 0 0 0 0 0 0 1 1 Histogram: 1 1 0 0 0 0 0 0 1 1
@ -166,8 +173,8 @@ fix 4 all indent ${k1} sphere 10 12.5 0 6.0
fix 4 all indent 882.849286914813 sphere 10 12.5 0 6.0 fix 4 all indent 882.849286914813 sphere 10 12.5 0 6.0
fix_modify 4 energy yes fix_modify 4 energy yes
minimize 1.0e-6 1.0e-6 1000 1000 minimize 1.0e-6 1.0e-6 1000 1000
WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168)
Memory usage per processor = 3.60136 Mbytes Per MPI rank memory allocation (min/avg/max) = 4.172 | 4.172 | 4.172 Mbytes
Step Temp E_pair E_mol TotEng Press Volume Step Temp E_pair E_mol TotEng Press Volume
111 0 -3.1812728 0 -0.21796955 -0.12362156 434.07977 111 0 -3.1812728 0 -0.21796955 -0.12362156 434.07977
120 0 -2.9592755 0 -2.8003562 1.9418398 434.0832 120 0 -2.9592755 0 -2.8003562 1.9418398 434.0832
@ -179,9 +186,9 @@ Step Temp E_pair E_mol TotEng Press Volume
180 0 -3.1041304 0 -3.0969544 1.3751455 430.37021 180 0 -3.1041304 0 -3.0969544 1.3751455 430.37021
190 0 -3.1043441 0 -3.0970791 1.3920926 430.37021 190 0 -3.1043441 0 -3.0970791 1.3920926 430.37021
193 0 -3.1043346 0 -3.0970891 1.3934753 430.37021 193 0 -3.1043346 0 -3.0970891 1.3934753 430.37021
Loop time of 0.00948715 on 4 procs for 82 steps with 420 atoms Loop time of 0.00970888 on 4 procs for 82 steps with 420 atoms
100.1% CPU use with 4 MPI tasks x no OpenMP threads 98.4% CPU use with 4 MPI tasks x 1 OpenMP threads
Minimization stats: Minimization stats:
Stopping criterion = energy tolerance Stopping criterion = energy tolerance
@ -195,12 +202,12 @@ Minimization stats:
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.0037739 | 0.0042151 | 0.0046482 | 0.6 | 44.43 Pair | 0.0038064 | 0.0043663 | 0.0049345 | 0.7 | 44.97
Neigh | 0.00041008 | 0.0004425 | 0.00048161 | 0.1 | 4.66 Neigh | 0.00041938 | 0.00044787 | 0.00046825 | 0.0 | 4.61
Comm | 0.0013449 | 0.0018466 | 0.0023468 | 1.1 | 19.46 Comm | 0.0012298 | 0.0018778 | 0.0025084 | 1.2 | 19.34
Output | 0.00012422 | 0.00013196 | 0.00015044 | 0.1 | 1.39 Output | 0.00010872 | 0.00013095 | 0.00019455 | 0.0 | 1.35
Modify | 0.00026131 | 0.00028855 | 0.00030518 | 0.1 | 3.04 Modify | 0.0003829 | 0.00042218 | 0.00045204 | 0.0 | 4.35
Other | | 0.002563 | | | 27.01 Other | | 0.002464 | | | 25.38
Nlocal: 105 ave 112 max 98 min Nlocal: 105 ave 112 max 98 min
Histogram: 1 0 1 0 0 0 0 1 0 1 Histogram: 1 0 1 0 0 0 0 1 0 1
@ -218,8 +225,8 @@ fix 4 all indent ${k1} sphere 10 12.0 0 6.0
fix 4 all indent 882.849286914813 sphere 10 12.0 0 6.0 fix 4 all indent 882.849286914813 sphere 10 12.0 0 6.0
fix_modify 4 energy yes fix_modify 4 energy yes
minimize 1.0e-6 1.0e-6 1000 1000 minimize 1.0e-6 1.0e-6 1000 1000
WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168)
Memory usage per processor = 3.60136 Mbytes Per MPI rank memory allocation (min/avg/max) = 4.172 | 4.172 | 4.172 Mbytes
Step Temp E_pair E_mol TotEng Press Volume Step Temp E_pair E_mol TotEng Press Volume
193 0 -3.1043346 0 2.0111873 1.3910032 431.13505 193 0 -3.1043346 0 2.0111873 1.3910032 431.13505
200 0 -2.5918062 0 -1.93191 5.511262 430.91953 200 0 -2.5918062 0 -1.93191 5.511262 430.91953
@ -235,9 +242,9 @@ Step Temp E_pair E_mol TotEng Press Volume
300 0 -3.1109522 0 -3.1046995 1.064904 470.50807 300 0 -3.1109522 0 -3.1046995 1.064904 470.50807
310 0 -3.1123989 0 -3.105985 1.0430839 470.40952 310 0 -3.1123989 0 -3.105985 1.0430839 470.40952
313 0 -3.1125022 0 -3.1060453 1.0390872 470.40952 313 0 -3.1125022 0 -3.1060453 1.0390872 470.40952
Loop time of 0.016437 on 4 procs for 120 steps with 420 atoms Loop time of 0.0169249 on 4 procs for 120 steps with 420 atoms
95.8% CPU use with 4 MPI tasks x no OpenMP threads 95.2% CPU use with 4 MPI tasks x 1 OpenMP threads
Minimization stats: Minimization stats:
Stopping criterion = linesearch alpha is zero Stopping criterion = linesearch alpha is zero
@ -251,12 +258,12 @@ Minimization stats:
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.0060949 | 0.0071945 | 0.008219 | 1.2 | 43.77 Pair | 0.0061595 | 0.0073055 | 0.0083787 | 1.2 | 43.16
Neigh | 0.00081253 | 0.00092614 | 0.0010352 | 0.3 | 5.63 Neigh | 0.00085759 | 0.00095439 | 0.0010619 | 0.0 | 5.64
Comm | 0.0022275 | 0.0035025 | 0.0047491 | 2.1 | 21.31 Comm | 0.0020378 | 0.0032984 | 0.0046635 | 2.1 | 19.49
Output | 0.00018907 | 0.00019854 | 0.00022316 | 0.1 | 1.21 Output | 0.00016832 | 0.00020832 | 0.00032616 | 0.0 | 1.23
Modify | 0.00045967 | 0.00049853 | 0.0005331 | 0.1 | 3.03 Modify | 0.0006628 | 0.00078654 | 0.00090957 | 0.0 | 4.65
Other | | 0.004117 | | | 25.05 Other | | 0.004372 | | | 25.83
Nlocal: 105 ave 123 max 90 min Nlocal: 105 ave 123 max 90 min
Histogram: 2 0 0 0 0 0 0 0 1 1 Histogram: 2 0 0 0 0 0 0 0 1 1
@ -274,8 +281,8 @@ fix 4 all indent ${k1} sphere 10 11.4 0 6.0
fix 4 all indent 882.849286914813 sphere 10 11.4 0 6.0 fix 4 all indent 882.849286914813 sphere 10 11.4 0 6.0
fix_modify 4 energy yes fix_modify 4 energy yes
minimize 1.0e-6 1.0e-6 1000 1000 minimize 1.0e-6 1.0e-6 1000 1000
WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168)
Memory usage per processor = 3.60136 Mbytes Per MPI rank memory allocation (min/avg/max) = 4.172 | 4.172 | 4.173 Mbytes
Step Temp E_pair E_mol TotEng Press Volume Step Temp E_pair E_mol TotEng Press Volume
313 0 -3.1125022 0 5.3341053 1.0377311 471.02427 313 0 -3.1125022 0 5.3341053 1.0377311 471.02427
320 0 -2.402824 0 -0.86170235 6.1550233 471.02943 320 0 -2.402824 0 -0.86170235 6.1550233 471.02943
@ -289,9 +296,9 @@ Step Temp E_pair E_mol TotEng Press Volume
400 0 -3.0098108 0 -2.9963408 2.0798685 490.87751 400 0 -3.0098108 0 -2.9963408 2.0798685 490.87751
410 0 -3.0142937 0 -3.0017605 2.0015139 491.52711 410 0 -3.0142937 0 -3.0017605 2.0015139 491.52711
417 0 -3.0148998 0 -3.0024932 1.9909706 492.48053 417 0 -3.0148998 0 -3.0024932 1.9909706 492.48053
Loop time of 0.0132418 on 4 procs for 104 steps with 420 atoms Loop time of 0.0135124 on 4 procs for 104 steps with 420 atoms
94.4% CPU use with 4 MPI tasks x no OpenMP threads 90.7% CPU use with 4 MPI tasks x 1 OpenMP threads
Minimization stats: Minimization stats:
Stopping criterion = energy tolerance Stopping criterion = energy tolerance
@ -305,12 +312,12 @@ Minimization stats:
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.0043645 | 0.0054896 | 0.0065427 | 1.4 | 41.46 Pair | 0.0043001 | 0.0056325 | 0.0068884 | 1.5 | 41.68
Neigh | 0.00071716 | 0.00088716 | 0.0010509 | 0.5 | 6.70 Neigh | 0.0007472 | 0.00091684 | 0.0010941 | 0.0 | 6.79
Comm | 0.0017078 | 0.0030243 | 0.0044179 | 2.3 | 22.84 Comm | 0.0015268 | 0.0030602 | 0.0046747 | 2.4 | 22.65
Output | 0.00015879 | 0.00016719 | 0.00018978 | 0.1 | 1.26 Output | 0.00014591 | 0.00017387 | 0.00025606 | 0.0 | 1.29
Modify | 0.00033998 | 0.00038028 | 0.00042176 | 0.2 | 2.87 Modify | 0.00047064 | 0.00054699 | 0.00062537 | 0.0 | 4.05
Other | | 0.003293 | | | 24.87 Other | | 0.003182 | | | 23.55
Nlocal: 105 ave 121 max 89 min Nlocal: 105 ave 121 max 89 min
Histogram: 2 0 0 0 0 0 0 0 0 2 Histogram: 2 0 0 0 0 0 0 0 0 2
@ -328,8 +335,8 @@ fix 4 all indent ${k1} sphere 10 11.2 0 6.0
fix 4 all indent 882.849286914813 sphere 10 11.2 0 6.0 fix 4 all indent 882.849286914813 sphere 10 11.2 0 6.0
fix_modify 4 energy yes fix_modify 4 energy yes
minimize 1.0e-6 1.0e-6 1000 1000 minimize 1.0e-6 1.0e-6 1000 1000
WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168)
Memory usage per processor = 3.60141 Mbytes Per MPI rank memory allocation (min/avg/max) = 4.172 | 4.173 | 4.173 Mbytes
Step Temp E_pair E_mol TotEng Press Volume Step Temp E_pair E_mol TotEng Press Volume
417 0 -3.0148998 0 -2.4816986 1.9918498 492.26314 417 0 -3.0148998 0 -2.4816986 1.9918498 492.26314
420 0 -2.9209943 0 -2.7871779 2.8201475 492.26417 420 0 -2.9209943 0 -2.7871779 2.8201475 492.26417
@ -352,9 +359,9 @@ Step Temp E_pair E_mol TotEng Press Volume
590 0 -3.114722 0 -3.1095528 0.90665975 515.99746 590 0 -3.114722 0 -3.1095528 0.90665975 515.99746
600 0 -3.1149189 0 -3.1096744 0.88783587 515.99746 600 0 -3.1149189 0 -3.1096744 0.88783587 515.99746
605 0 -3.1149612 0 -3.1097106 0.88187936 515.99746 605 0 -3.1149612 0 -3.1097106 0.88187936 515.99746
Loop time of 0.0257494 on 4 procs for 188 steps with 420 atoms Loop time of 0.0262601 on 4 procs for 188 steps with 420 atoms
98.0% CPU use with 4 MPI tasks x no OpenMP threads 95.8% CPU use with 4 MPI tasks x 1 OpenMP threads
Minimization stats: Minimization stats:
Stopping criterion = linesearch alpha is zero Stopping criterion = linesearch alpha is zero
@ -368,12 +375,12 @@ Minimization stats:
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.0080748 | 0.010793 | 0.013608 | 2.6 | 41.91 Pair | 0.0080013 | 0.010975 | 0.013789 | 2.6 | 41.79
Neigh | 0.000983 | 0.0012598 | 0.0015397 | 0.8 | 4.89 Neigh | 0.001025 | 0.001315 | 0.0016329 | 0.8 | 5.01
Comm | 0.003365 | 0.0064785 | 0.0095432 | 3.8 | 25.16 Comm | 0.0033126 | 0.0065627 | 0.010028 | 3.9 | 24.99
Output | 0.0002985 | 0.00031477 | 0.00035667 | 0.1 | 1.22 Output | 0.00025845 | 0.00032175 | 0.00050783 | 0.0 | 1.23
Modify | 0.00062346 | 0.0007531 | 0.00086522 | 0.4 | 2.92 Modify | 0.00088954 | 0.0010915 | 0.0012805 | 0.6 | 4.16
Other | | 0.00615 | | | 23.89 Other | | 0.005994 | | | 22.83
Nlocal: 105 ave 125 max 84 min Nlocal: 105 ave 125 max 84 min
Histogram: 2 0 0 0 0 0 0 0 0 2 Histogram: 2 0 0 0 0 0 0 0 0 2
@ -391,8 +398,8 @@ fix 4 all indent ${k1} sphere 10 11.0 0 6.0
fix 4 all indent 882.849286914813 sphere 10 11.0 0 6.0 fix 4 all indent 882.849286914813 sphere 10 11.0 0 6.0
fix_modify 4 energy yes fix_modify 4 energy yes
minimize 1.0e-6 1.0e-6 1000 1000 minimize 1.0e-6 1.0e-6 1000 1000
WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168)
Memory usage per processor = 3.60141 Mbytes Per MPI rank memory allocation (min/avg/max) = 4.172 | 4.173 | 4.173 Mbytes
Step Temp E_pair E_mol TotEng Press Volume Step Temp E_pair E_mol TotEng Press Volume
605 0 -3.1149612 0 -2.7562264 0.88153856 516.19694 605 0 -3.1149612 0 -2.7562264 0.88153856 516.19694
610 0 -3.0480145 0 -3.0046036 1.5377628 516.18952 610 0 -3.0480145 0 -3.0046036 1.5377628 516.18952
@ -408,9 +415,9 @@ Step Temp E_pair E_mol TotEng Press Volume
710 0 -3.0738836 0 -3.0635305 1.6674853 516.40455 710 0 -3.0738836 0 -3.0635305 1.6674853 516.40455
720 0 -3.0744809 0 -3.0640016 1.6430059 516.40455 720 0 -3.0744809 0 -3.0640016 1.6430059 516.40455
729 0 -3.074692 0 -3.0641622 1.6351234 517.12194 729 0 -3.074692 0 -3.0641622 1.6351234 517.12194
Loop time of 0.017405 on 4 procs for 124 steps with 420 atoms Loop time of 0.0187363 on 4 procs for 124 steps with 420 atoms
97.7% CPU use with 4 MPI tasks x no OpenMP threads 94.5% CPU use with 4 MPI tasks x 1 OpenMP threads
Minimization stats: Minimization stats:
Stopping criterion = linesearch alpha is zero Stopping criterion = linesearch alpha is zero
@ -424,12 +431,12 @@ Minimization stats:
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.0049167 | 0.0073144 | 0.0095913 | 2.7 | 42.02 Pair | 0.0051301 | 0.0074221 | 0.0098505 | 2.6 | 39.61
Neigh | 0.00037408 | 0.00051659 | 0.00065827 | 0.6 | 2.97 Neigh | 0.00038052 | 0.00054228 | 0.00068402 | 0.0 | 2.89
Comm | 0.0021894 | 0.0047411 | 0.0072858 | 3.6 | 27.24 Comm | 0.0018504 | 0.004572 | 0.007129 | 3.8 | 24.40
Output | 0.00018907 | 0.0001967 | 0.00021863 | 0.1 | 1.13 Output | 0.00017834 | 0.00021213 | 0.00030828 | 0.0 | 1.13
Modify | 0.00040865 | 0.00051677 | 0.00060606 | 0.4 | 2.97 Modify | 0.00057554 | 0.00075471 | 0.00091839 | 0.0 | 4.03
Other | | 0.004119 | | | 23.67 Other | | 0.005233 | | | 27.93
Nlocal: 105 ave 131 max 78 min Nlocal: 105 ave 131 max 78 min
Histogram: 2 0 0 0 0 0 0 0 0 2 Histogram: 2 0 0 0 0 0 0 0 0 2