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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@646 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2007-06-22 23:46:37 +00:00
parent b704a82daf
commit e3fa1c4ef6
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154
examples/crack/log.crack.12Feb07.liberty.4
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LAMMPS (12 Feb 2007)
# 2d LJ crack simulation
dimension 2
boundary s s p
atom_style atomic
neighbor 0.3 bin
neigh_modify delay 5
# create geometry
lattice hex 0.93
Lattice spacing in x,y,z = 1.11428 1.92998 1.11428
region box block 0 100 0 40 -0.25 0.25
create_box 5 box
Created box = (0 0 -0.278569) to (111.428 77.1994 0.278569)
2 by 2 by 1 processor grid
create_atoms 1
Created 8141 atoms
mass 1 1.0
mass 2 1.0
mass 3 1.0
mass 4 1.0
mass 5 1.0
# LJ potentials
pair_style lj/cut 2.5
pair_coeff * * 1.0 1.0 2.5
# define groups
region 1 block INF INF INF 1.25 INF INF
group lower region 1
302 atoms in group lower
region 2 block INF INF 38.75 INF INF INF
group upper region 2
302 atoms in group upper
group boundary union lower upper
604 atoms in group boundary
group mobile subtract all boundary
7537 atoms in group mobile
region leftupper block INF 20 20 INF INF INF
region leftlower block INF 20 INF 20 INF INF
group leftupper region leftupper
820 atoms in group leftupper
group leftlower region leftlower
841 atoms in group leftlower
set leftupper atom 2
820 settings made
set leftlower atom 3
841 settings made
set lower atom 4
302 settings made
set upper atom 5
302 settings made
# initial velocities
compute new mobile temp
velocity mobile create 0.01 887723 temp new
velocity upper set 0.0 0.02 0.0
velocity mobile ramp vy 0.0 0.02 y 1.25 38.75 sum yes
# fixes
fix 1 all nve
fix 2 boundary setforce NULL 0.0 0.0
# run
timestep 0.003
thermo 1000
thermo_modify temp new
neigh_modify exclude type 2 3
dump 1 all atom 250 dump.crack
run 50000
Memory usage per processor = 1.59725 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 0.010256158 -3.2595015 0 -3.2500081 -0.10145141 4792.6107
1000 0.0050480673 -3.2546391 0 -3.2499665 -0.12639136 4792.6107
2000 0.0051369915 -3.2543578 0 -3.2496028 -0.15975041 4807.2492
3000 0.0052553075 -3.2540343 0 -3.2491699 -0.1774021 4810.8238
4000 0.0050641166 -3.2533514 0 -3.2486639 -0.19022921 4811.9955
5000 0.0050025515 -3.2525683 0 -3.2479378 -0.24015028 4816.2645
6000 0.0049701482 -3.2516756 0 -3.2470751 -0.30916368 4828.9736
7000 0.0051250335 -3.2507402 0 -3.2459963 -0.39169622 4833.0704
8000 0.0048713476 -3.2493641 0 -3.2448551 -0.47693724 4840.7084
9000 0.0049779793 -3.2481153 0 -3.2435076 -0.53299012 4846.9925
10000 0.0049128574 -3.2466686 0 -3.2421212 -0.55373718 4857.8418
11000 0.0049168986 -3.2450986 0 -3.2405474 -0.55984041 4861.948
12000 0.0048612336 -3.2434103 0 -3.2389106 -0.58141697 4864.2222
13000 0.0047721181 -3.2414759 0 -3.2370587 -0.62552646 4869.2639
14000 0.0048830775 -3.2396196 0 -3.2350997 -0.69800852 4875.2845
15000 0.0048743586 -3.2375595 0 -3.2330476 -0.76818454 4889.0238
16000 0.0046772021 -3.2352919 0 -3.2309626 -0.82750427 4897.7014
17000 0.0047699454 -3.2330635 0 -3.2286483 -0.8579342 4904.3594
18000 0.0047753426 -3.2307014 0 -3.2262813 -0.86808974 4910.4271
19000 0.0047514879 -3.2281706 0 -3.2237725 -0.85125679 4912.8684
20000 0.0048479568 -3.2256981 0 -3.2212107 -0.83903361 4916.6492
21000 0.0050005972 -3.223304 0 -3.2186754 -0.86141301 4923.3107
22000 0.0051837721 -3.2210129 0 -3.2162147 -0.91497358 4935.0337
23000 0.0055014883 -3.2187173 0 -3.213625 -0.98259066 4945.2474
24000 0.0059415321 -3.2164221 0 -3.2109225 -1.0173765 4957.1622
25000 0.0064260911 -3.2142138 0 -3.2082656 -0.99854249 4959.1051
26000 0.0068764456 -3.2118739 0 -3.2055089 -0.96174337 4961.1023
27000 0.0067647514 -3.2089962 0 -3.2027346 -0.91577995 4957.1713
28000 0.0073747742 -3.2067583 0 -3.199932 -0.9190562 4964.7136
29000 0.0081414686 -3.2046855 0 -3.1971496 -0.97705845 4980.1961
30000 0.0088053861 -3.2024749 0 -3.1943244 -0.99081318 4997.4212
31000 0.0093650101 -3.2005673 0 -3.1918989 -1.0220683 5011.6892
32000 0.0098581693 -3.1984747 0 -3.1893498 -1.0266826 5014.6599
33000 0.011028173 -3.1969382 0 -3.1867302 -0.94832256 5010.2518
34000 0.011643915 -3.1949468 0 -3.184169 -0.90746422 5017.2254
35000 0.01332772 -3.1938256 0 -3.1814891 -0.85591111 5047.1343
36000 0.014454124 -3.1918323 0 -3.1784532 -0.86634436 5054.2179
37000 0.016378188 -3.190944 0 -3.175784 -0.92602308 5077.4837
38000 0.017843754 -3.1898052 0 -3.1732887 -0.90546324 5086.0006
39000 0.019366756 -3.1887586 0 -3.1708323 -0.80190332 5089.7603
40000 0.022135202 -3.1894278 0 -3.168939 -0.71192011 5093.5652
41000 0.024807374 -3.1902712 0 -3.1673089 -0.629612 5095.3221
42000 0.027696152 -3.1913199 0 -3.1656837 -0.65566924 5086.8449
43000 0.028906545 -3.1904171 0 -3.1636605 -0.62599838 5095.1026
44000 0.029856229 -3.1894006 0 -3.161765 -0.63227312 5109.8945
45000 0.031334749 -3.1888949 0 -3.1598907 -0.62759443 5122.9902
46000 0.034602854 -3.1903219 0 -3.1582927 -0.67305941 5123.8907
47000 0.034415071 -3.1883711 0 -3.1565157 -0.67895291 5133.6318
48000 0.035822122 -3.188003 0 -3.1548452 -0.56873296 5146.4656
49000 0.035461417 -3.1863792 0 -3.1535553 -0.49114989 5146.0215
50000 0.036039942 -3.1854474 0 -3.152088 -0.47443899 5165.9937
Loop time of 71.7721 on 4 procs for 50000 steps with 8141 atoms
Pair time (%) = 45.6852 (63.6532)
Neigh time (%) = 0.910263 (1.26827)
Comm time (%) = 11.0603 (15.4103)
Outpt time (%) = 3.16426 (4.40877)
Other time (%) = 10.9521 (15.2595)
Nlocal: 2035.25 ave 2093 max 1983 min
Histogram: 1 0 0 1 0 1 0 0 0 1
Nghost: 201.5 ave 246 max 141 min
Histogram: 1 0 0 1 0 0 0 0 0 2
Neighs: 17745.5 ave 18295 max 17485 min
Histogram: 2 1 0 0 0 0 0 0 0 1
Total # of neighbors = 70982
Ave neighs/atom = 8.71908
Neighbor list builds = 491
Dangerous builds = 0

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examples/crack/log.crack.12Feb07.linux.1
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LAMMPS (12 Feb 2007)
# 2d LJ crack simulation
dimension 2
boundary s s p
atom_style atomic
neighbor 0.3 bin
neigh_modify delay 5
# create geometry
lattice hex 0.93
Lattice spacing in x,y,z = 1.11428 1.92998 1.11428
region box block 0 100 0 40 -0.25 0.25
create_box 5 box
Created box = (0 0 -0.278569) to (111.428 77.1994 0.278569)
1 by 1 by 1 processor grid
create_atoms 1
Created 8141 atoms
mass 1 1.0
mass 2 1.0
mass 3 1.0
mass 4 1.0
mass 5 1.0
# LJ potentials
pair_style lj/cut 2.5
pair_coeff * * 1.0 1.0 2.5
# define groups
region 1 block INF INF INF 1.25 INF INF
group lower region 1
302 atoms in group lower
region 2 block INF INF 38.75 INF INF INF
group upper region 2
302 atoms in group upper
group boundary union lower upper
604 atoms in group boundary
group mobile subtract all boundary
7537 atoms in group mobile
region leftupper block INF 20 20 INF INF INF
region leftlower block INF 20 INF 20 INF INF
group leftupper region leftupper
820 atoms in group leftupper
group leftlower region leftlower
841 atoms in group leftlower
set leftupper atom 2
820 settings made
set leftlower atom 3
841 settings made
set lower atom 4
302 settings made
set upper atom 5
302 settings made
# initial velocities
compute new mobile temp
velocity mobile create 0.01 887723 temp new
velocity upper set 0.0 0.02 0.0
velocity mobile ramp vy 0.0 0.02 y 1.25 38.75 sum yes
# fixes
fix 1 all nve
fix 2 boundary setforce NULL 0.0 0.0
# run
timestep 0.003
thermo 1000
thermo_modify temp new
neigh_modify exclude type 2 3
dump 1 all atom 250 dump.crack
run 50000
Memory usage per processor = 2.04243 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 0.010233422 -3.2595015 0 -3.2500292 -0.10147524 4792.6107
1000 0.0051057052 -3.2546357 0 -3.2499098 -0.13099352 4792.6107
2000 0.0051305159 -3.2543693 0 -3.2496204 -0.16341482 4807.4758
3000 0.005186568 -3.2539935 0 -3.2491927 -0.17782954 4808.2338
4000 0.005087842 -3.2533474 0 -3.248638 -0.18347851 4814.6291
5000 0.004952798 -3.2525326 0 -3.2479482 -0.23680218 4819.1809
6000 0.004991209 -3.2516461 0 -3.2470261 -0.30814679 4826.0224
7000 0.004944807 -3.2506197 0 -3.2460426 -0.39136722 4830.7072
8000 0.0049376929 -3.2494443 0 -3.2448739 -0.48674075 4839.3787
9000 0.0050078092 -3.2482053 0 -3.24357 -0.53039175 4853.1439
10000 0.004983781 -3.2466688 0 -3.2420557 -0.55385151 4857.416
11000 0.0049723432 -3.2451304 0 -3.2405279 -0.56009417 4862.5452
12000 0.0049013912 -3.243408 0 -3.2388712 -0.57381742 4865.356
13000 0.0048043804 -3.2415478 0 -3.2371007 -0.62822628 4866.3058
14000 0.0048263329 -3.2395963 0 -3.2351289 -0.69278151 4872.0789
15000 0.0047872575 -3.2375073 0 -3.2330761 -0.77081332 4885.8904
16000 0.0047945553 -3.2353167 0 -3.2308787 -0.82826028 4893.1664
17000 0.0047216486 -3.2330128 0 -3.2286423 -0.86086905 4902.0617
18000 0.0047886085 -3.2306714 0 -3.226239 -0.86709584 4912.8232
19000 0.0048029287 -3.2282267 0 -3.223781 -0.8478792 4914.5926
20000 0.0049477774 -3.22582 0 -3.2212403 -0.83551748 4917.3514
21000 0.0050097792 -3.2233599 0 -3.2187228 -0.83827951 4924.4496
22000 0.0052037073 -3.2210367 0 -3.21622 -0.87712941 4935.4747
23000 0.005250599 -3.2186209 0 -3.2137608 -0.95723098 4947.854
24000 0.0056583383 -3.2164899 0 -3.2112524 -0.99733057 4959.3194
25000 0.006177144 -3.2143646 0 -3.2086469 -0.99156085 4966.2512
26000 0.0065570098 -3.2120894 0 -3.2060201 -0.94420666 4960.9584
27000 0.0065182894 -3.2093666 0 -3.2033331 -0.87993179 4961.9079
28000 0.0068038044 -3.2067846 0 -3.2004869 -0.86598793 4967.889
29000 0.0077170662 -3.2049416 0 -3.1977985 -0.91334819 4981.938
30000 0.0081816546 -3.2027043 0 -3.1951312 -0.9653003 4996.292
31000 0.0089120184 -3.2008682 0 -3.192619 -0.99183522 5012.9271
32000 0.0095675926 -3.1988646 0 -3.1900086 -0.98991289 5018.881
33000 0.010803233 -3.1974474 0 -3.1874477 -0.94112056 5012.4944
34000 0.011158338 -3.195224 0 -3.1848955 -0.8851475 5006.3799
35000 0.011756558 -3.193118 0 -3.1822359 -0.83787524 5002.794
36000 0.011908028 -3.1908083 0 -3.179786 -0.82041394 5013.2137
37000 0.014248791 -3.1903606 0 -3.1771716 -0.86591483 5045.4357
38000 0.015514642 -3.1889367 0 -3.1745759 -0.84629532 5058.8659
39000 0.017625744 -3.1886096 0 -3.1722948 -0.72912473 5086.8791
40000 0.020166221 -3.1891916 0 -3.1705253 -0.57976268 5092.6354
41000 0.024585629 -3.191961 0 -3.169204 -0.45986861 5092.2489
42000 0.025792679 -3.191911 0 -3.1680367 -0.41104431 5084.743
43000 0.027413976 -3.1918738 0 -3.1664988 -0.317039 5103.4238
44000 0.029084803 -3.1924106 0 -3.165489 -0.35382128 5093.6381
45000 0.028426053 -3.1910339 0 -3.1647221 -0.40685905 5115.0911
46000 0.028866755 -3.190439 0 -3.1637193 -0.44541816 5121.2964
47000 0.02908918 -3.189657 0 -3.1627313 -0.4265388 5149.429
48000 0.028710143 -3.1882276 0 -3.1616528 -0.45494173 5166.6376
49000 0.03082438 -3.1885404 0 -3.1600086 -0.4068 5164.3287
50000 0.032521821 -3.1887517 0 -3.1586487 -0.31047628 5170.302
Loop time of 449.517 on 1 procs for 50000 steps with 8141 atoms
Pair time (%) = 363.166 (80.7903)
Neigh time (%) = 6.23528 (1.38711)
Comm time (%) = 0.552309 (0.122867)
Outpt time (%) = 7.92898 (1.76389)
Other time (%) = 71.6341 (15.9358)
Nlocal: 8141 ave 8141 max 8141 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: 70714 ave 70714 max 70714 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 70714
Ave neighs/atom = 8.68616
Neighbor list builds = 488
Dangerous builds = 0