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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@967 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2007-10-05 17:53:44 +00:00
parent befd8fee68
commit 133fbb4d92
87 changed files with 5902 additions and 5817 deletions
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129
examples/crack/log.crack.22Jun07.liberty.4
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LAMMPS (22 June 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 orthogonal box = (0 0 -0.278569) to (111.428 77.1994 0.278569)
2 by 2 by 1 processor grid
create_atoms 1 box
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 group leftupper type 2
820 settings made for type
set group leftlower type 3
841 settings made for type
set group lower type 4
302 settings made for type
set group upper type 5
302 settings made for type
# initial velocities
compute new mobile temp
velocity mobile create 0.01 887723 temp new
velocity upper set 0.0 0.3 0.0
velocity mobile ramp vy 0.0 0.3 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 200
thermo_modify temp new
neigh_modify exclude type 2 3
dump 1 all atom 500 dump.crack
run 5000
Memory usage per processor = 1.59725 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 0.065996472 -3.2595015 0 -3.1984136 -0.04302381 4792.6107
200 0.060047239 -3.2531973 0 -3.1976162 -0.27194148 4811.0322
400 0.060540328 -3.2510659 0 -3.1950283 -0.51122765 4832.8487
600 0.060577107 -3.2468136 0 -3.190742 -0.71796559 4855.0481
800 0.060812364 -3.241354 0 -3.1850647 -0.89095308 4876.899
1000 0.061815921 -3.2349951 0 -3.1777768 -1.0418483 4899.229
1200 0.063180751 -3.227761 0 -3.1692795 -1.1726472 4913.5762
1400 0.065132588 -3.2198103 0 -3.1595221 -1.279378 4933.6517
1600 0.067270882 -3.2111519 0 -3.1488844 -1.3695054 4952.9497
1800 0.0693778 -3.201954 0 -3.1377363 -1.4352657 4975.6762
2000 0.071252815 -3.1921529 0 -3.1261996 -1.4841334 4994.9699
2200 0.073149176 -3.181847 0 -3.1141384 -1.5151492 5011.4455
2400 0.074908709 -3.1710714 0 -3.1017341 -1.5320377 5034.0712
2600 0.076683014 -3.1599865 0 -3.0890069 -1.5392632 5049.8449
2800 0.078565789 -3.1486031 0 -3.0758808 -1.5361716 5070.8919
3000 0.080066913 -3.1368161 0 -3.0627043 -1.5207043 5089.9281
3200 0.081471767 -3.1247706 0 -3.0493584 -1.4971581 5105.9878
3400 0.08330546 -3.1128524 0 -3.035743 -1.4631308 5124.3294
3600 0.08531273 -3.1009259 0 -3.0219584 -1.4242782 5139.7334
3800 0.086420792 -3.0884931 0 -3.0085 -1.3812881 5151.9744
4000 0.085220498 -3.0759708 0 -2.9970887 -1.3501547 5163.5493
4200 0.08235554 -3.0634364 0 -2.9872062 -1.341062 5178.82
4400 0.08347755 -3.0521602 0 -2.9748914 -1.3473183 5192.4176
4600 0.084114334 -3.0389835 0 -2.9611253 -1.3384039 5209.5435
4800 0.085414901 -3.0273902 0 -2.9483282 -1.3365973 5232.9505
5000 0.087614902 -3.0176386 0 -2.9365402 -1.337001 5251.075
Loop time of 7.15681 on 4 procs for 5000 steps with 8141 atoms
Pair time (%) = 4.67775 (65.3608)
Neigh time (%) = 0.180912 (2.52784)
Comm time (%) = 1.1892 (16.6164)
Outpt time (%) = 0.174089 (2.4325)
Other time (%) = 0.934854 (13.0624)
Nlocal: 2035.25 ave 2062 max 2008 min
Histogram: 1 0 0 0 1 1 0 0 0 1
Nghost: 204.5 ave 246 max 175 min
Histogram: 2 0 0 0 0 0 1 0 0 1
Neighs: 17860.5 ave 18270 max 17548 min
Histogram: 1 0 0 2 0 0 0 0 0 1
Total # of neighbors = 71442
Ave neighs/atom = 8.77558
Neighbor list builds = 98
Dangerous builds = 0

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examples/crack/log.crack.22Jun07.linux.1 → examples/crack/log.crack.5Oct07.linux.1
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LAMMPS (22 June 2007)
LAMMPS (5 Oct 2007)
# 2d LJ crack simulation
dimension 2
@ -46,12 +46,12 @@ group mobile subtract all boundary
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
841 atoms in group leftupper
group leftlower region leftlower
841 atoms in group leftlower
set group leftupper type 2
820 settings made for type
841 settings made for type
set group leftlower type 3
841 settings made for type
set group lower type 4
@ -80,41 +80,41 @@ thermo_modify temp new
neigh_modify exclude type 2 3
dump 1 all atom 500 dump.crack
run 5000
Memory usage per processor = 2.04243 Mbytes
Memory usage per processor = 1.94786 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 0.065655433 -3.2595015 0 -3.1987293 -0.043381291 4792.6107
200 0.060090071 -3.2531939 0 -3.1975731 -0.27682436 4811.1142
400 0.060537254 -3.2509976 0 -3.1949629 -0.51538634 4833.6384
600 0.060833381 -3.2466952 0 -3.1903864 -0.72165405 4854.5327
800 0.061681012 -3.2413218 0 -3.1842284 -0.89573177 4876.5182
1000 0.062387584 -3.2349276 0 -3.1771802 -1.046532 4897.0644
1200 0.063713197 -3.2276097 0 -3.1686353 -1.1733596 4916.992
1400 0.065408625 -3.2196611 0 -3.1591173 -1.2802996 4937.9378
1600 0.067583821 -3.2110381 0 -3.1484809 -1.3713947 4956.9814
1800 0.069328584 -3.2018539 0 -3.1376817 -1.4389808 4974.9955
2000 0.071019398 -3.192111 0 -3.1263738 -1.4879518 4992.2457
2200 0.072997487 -3.1818704 0 -3.1143022 -1.5204135 5014.7654
2400 0.075005457 -3.1712316 0 -3.1018048 -1.5359222 5031.8024
2600 0.076848328 -3.1601006 0 -3.088968 -1.5313163 5052.4867
2800 0.078676694 -3.148775 0 -3.07595 -1.5154187 5070.2113
3000 0.080718743 -3.137326 0 -3.0626108 -1.4892046 5087.256
3200 0.083100049 -3.1260245 0 -3.0491051 -1.4538734 5106.4445
3400 0.085430328 -3.1146626 0 -3.0355863 -1.4172254 5127.5606
3600 0.087402049 -3.1029496 0 -3.0220482 -1.3687184 5142.5301
3800 0.089013695 -3.0908222 0 -3.0084291 -1.3168466 5156.5957
4000 0.089818767 -3.079408 0 -2.9962696 -1.2722766 5169.2872
4200 0.085852921 -3.0668561 0 -2.9873886 -1.2424995 5184.3213
4400 0.086203112 -3.0559681 0 -2.9761765 -1.2315726 5195.5481
4600 0.086772028 -3.0437629 0 -2.9634447 -1.2220387 5213.9452
4800 0.088200815 -3.0328504 0 -2.9512097 -1.2296115 5232.6714
5000 0.08942145 -3.0228831 0 -2.9401125 -1.2228214 5255.2593
Loop time of 45.1427 on 1 procs for 5000 steps with 8141 atoms
0 0.065655433 -3.2595015 0 -3.1987293 -0.036254085 8602.1883
200 0.060090071 -3.2531939 0 -3.1975731 -0.23134429 8635.3999
400 0.060537254 -3.2509976 0 -3.1949629 -0.4307124 8675.8282
600 0.060833381 -3.2466952 0 -3.1903864 -0.60309195 8713.3311
800 0.061681012 -3.2413218 0 -3.1842284 -0.74857006 8752.7925
1000 0.062387584 -3.2349276 0 -3.1771802 -0.87459498 8789.6707
1200 0.063713197 -3.2276097 0 -3.1686353 -0.98058579 8825.4383
1400 0.065408625 -3.2196611 0 -3.1591173 -1.0699564 8863.0337
1600 0.067583821 -3.2110381 0 -3.1484809 -1.1460853 8897.2148
1800 0.069328584 -3.2018539 0 -3.1376817 -1.2025675 8929.5481
2000 0.071019398 -3.192111 0 -3.1263738 -1.243493 8960.5103
2200 0.072997487 -3.1818704 0 -3.1143022 -1.2706215 9000.9304
2400 0.075005457 -3.1712316 0 -3.1018048 -1.2835823 9031.5099
2600 0.076848328 -3.1601006 0 -3.088968 -1.279733 9068.6358
2800 0.078676694 -3.148775 0 -3.07595 -1.2664473 9100.4495
3000 0.080718743 -3.137326 0 -3.0626108 -1.2445399 9131.0428
3200 0.083100049 -3.1260245 0 -3.0491051 -1.2150134 9165.484
3400 0.085430328 -3.1146626 0 -3.0355863 -1.1843864 9203.385
3600 0.087402049 -3.1029496 0 -3.0220482 -1.1438487 9230.2535
3800 0.089013695 -3.0908222 0 -3.0084291 -1.100499 9255.4996
4000 0.089818767 -3.079408 0 -2.9962696 -1.0632516 9278.2794
4200 0.085852921 -3.0668561 0 -2.9873886 -1.0383666 9305.2639
4400 0.086203112 -3.0559681 0 -2.9761765 -1.0292349 9325.4147
4600 0.086772028 -3.0437629 0 -2.9634447 -1.0212674 9358.4354
4800 0.088200815 -3.0328504 0 -2.9512097 -1.027596 9392.0468
5000 0.08942145 -3.0228831 0 -2.9401125 -1.0219214 9432.5895
Loop time of 12.9899 on 1 procs for 5000 steps with 8141 atoms
Pair time (%) = 36.1309 (80.0372)
Neigh time (%) = 1.29244 (2.86301)
Comm time (%) = 0.075937 (0.168216)
Outpt time (%) = 0.437291 (0.968687)
Other time (%) = 7.20605 (15.9628)
Pair time (%) = 11.1566 (85.8867)
Neigh time (%) = 0.3929 (3.02466)
Comm time (%) = 0.00858808 (0.0661137)
Outpt time (%) = 0.113567 (0.874275)
Other time (%) = 1.31825 (10.1483)
Nlocal: 8141 ave 8141 max 8141 min
Histogram: 1 0 0 0 0 0 0 0 0 0

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examples/crack/log.crack.5Oct07.linux.4 Normal file
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LAMMPS (5 Oct 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 orthogonal box = (0 0 -0.278569) to (111.428 77.1994 0.278569)
2 by 2 by 1 processor grid
create_atoms 1 box
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
841 atoms in group leftupper
group leftlower region leftlower
841 atoms in group leftlower
set group leftupper type 2
841 settings made for type
set group leftlower type 3
841 settings made for type
set group lower type 4
302 settings made for type
set group upper type 5
302 settings made for type
# initial velocities
compute new mobile temp
velocity mobile create 0.01 887723 temp new
velocity upper set 0.0 0.3 0.0
velocity mobile ramp vy 0.0 0.3 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 200
thermo_modify temp new
neigh_modify exclude type 2 3
dump 1 all atom 500 dump.crack
run 5000
Memory usage per processor = 1.48887 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 0.065997177 -3.2595015 0 -3.1984129 -0.035954718 8602.1883
200 0.060038948 -3.253189 0 -3.1976155 -0.22766954 8635.1229
400 0.060546481 -3.2510709 0 -3.1950277 -0.42828826 8674.4108
600 0.060580716 -3.2468162 0 -3.1907413 -0.60041431 8714.1872
800 0.060806514 -3.241348 0 -3.185064 -0.74528707 8753.0176
1000 0.06181595 -3.2349944 0 -3.1777762 -0.8716433 8793.5158
1200 0.063175404 -3.2277554 0 -3.1692788 -0.98049057 8819.7019
1400 0.065129472 -3.2198034 0 -3.159518 -1.0694359 8855.3817
1600 0.067258319 -3.2111274 0 -3.1488716 -1.1445455 8889.1999
1800 0.069393919 -3.2019692 0 -3.1377365 -1.1995445 8930.2901
2000 0.07128093 -3.1921624 0 -3.1261831 -1.2400341 8965.5702
2200 0.073248099 -3.1818812 0 -3.114081 -1.2653291 8994.1741
2400 0.075068232 -3.1711705 0 -3.1016856 -1.2777213 9035.0033
2600 0.076794061 -3.160066 0 -3.0889837 -1.2759869 9070.0027
2800 0.07876477 -3.1487145 0 -3.075808 -1.2642785 9102.721
3000 0.080596945 -3.1372363 0 -3.0626339 -1.2393574 9139.2753
3200 0.082282083 -3.1254232 0 -3.049261 -1.2059897 9165.9158
3400 0.084294646 -3.1136555 0 -3.0356304 -1.1676855 9201.297
3600 0.086725204 -3.102118 0 -3.0218431 -1.1268035 9229.7361
3800 0.089269145 -3.090924 0 -3.0082944 -1.0904239 9261.5209
4000 0.091383162 -3.0795096 0 -2.9949232 -1.0585032 9293.4417
4200 0.092671959 -3.0678751 0 -2.9820957 -1.0394459 9327.7894
4400 0.09056253 -3.0560492 0 -2.9722224 -1.0327842 9358.5052
4600 0.088770595 -3.0446045 0 -2.9624363 -1.0281074 9387.8048
4800 0.089473674 -3.0337454 0 -2.9509265 -1.023674 9423.1942
5000 0.089916902 -3.023759 0 -2.9405298 -1.0178836 9448.3239
Loop time of 5.34534 on 4 procs for 5000 steps with 8141 atoms
Pair time (%) = 2.82892 (52.923)
Neigh time (%) = 0.103983 (1.9453)
Comm time (%) = 1.56182 (29.2182)
Outpt time (%) = 0.110218 (2.06195)
Other time (%) = 0.740409 (13.8515)
Nlocal: 2035.25 ave 2064 max 2015 min
Histogram: 1 1 0 0 0 1 0 0 0 1
Nghost: 198.25 ave 249 max 150 min
Histogram: 1 0 1 0 0 0 0 1 0 1
Neighs: 17849.5 ave 18249 max 17601 min
Histogram: 1 1 0 0 1 0 0 0 0 1
Total # of neighbors = 71398
Ave neighs/atom = 8.77018
Neighbor list builds = 106
Dangerous builds = 0