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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@23 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2006-09-27 19:50:55 +00:00
parent 24de4ed57b
commit f25713e3b0
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examples/indent/in.indent Normal file
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# 2d indenter simulation
dimension 2
boundary p s p
atom_style atomic
neighbor 0.3 bin
neigh_modify delay 5
# create geometry
lattice hex 0.9
region box block 0 20 0 10 -0.25 0.25
create_box 2 box
create_atoms 1
mass 1 1.0
mass 2 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
group mobile subtract all lower
set lower atom 2
# initial velocities
temperature new mobile full
velocity mobile create 0.2 482748 temp new
fix 1 all nve
fix 2 lower setforce 0.0 0.0 0.0
fix 3 all temp/rescale 100 0.1 0.1 0.01 1.0
# indenter
fix 4 all indent 1000.0 sphere 10 13 0 5.0 vel 0.0 -0.02 0.0
fix 5 all enforce2d
# Run with indenter
timestep 0.003
thermo 1000
thermo_modify temp new
dump 1 all atom 250 dump.indent
run 30000
# Run without indenter
unfix 4
run 30000

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# 2d indenter simulation with minimization instead of dynamics
dimension 2
boundary p s p
atom_style atomic
neighbor 0.3 bin
neigh_modify delay 5
# create geometry
lattice hex 0.9
region box block 0 20 0 10 -0.25 0.25
create_box 2 box
create_atoms 1
mass 1 1.0
mass 2 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
group mobile subtract all lower
set lower atom 2
# initial velocities
fix 2 lower setforce 0.0 0.0 0.0
# indenter
fix 5 all enforce2d
# run with indent
thermo 10
dump 1 all atom 1 tmp.dump
dump_modify 1 scale no
minimize 1.0e-4 1000 1000
fix 4 all indent 5000.0 sphere 10 13.0 0 6.0
fix_modify 4 energy yes thermo yes
minimize 1.0e-4 1000 1000
fix 4 all indent 1000.0 sphere 10 12.5 0 6.0
fix_modify 4 energy yes
minimize 1.0e-4 1000 1000
fix 4 all indent 1000.0 sphere 10 12.0 0 6.0
fix_modify 4 energy yes
minimize 1.0e-4 1000 1000
fix 4 all indent 1000.0 sphere 10 11.4 0 6.0
fix_modify 4 thermo yes
minimize 1.0e-4 1000 1000
fix 4 all indent 1000.0 sphere 10 11.2 0 6.0
fix_modify 4 thermo yes
minimize 1.0e-4 1000 1000
fix 4 all indent 1000.0 sphere 10 11.0 0 6.0
fix_modify 4 thermo yes
minimize 1.0e-4 1000 1000

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examples/indent/log.indent.1Oct06.liberty.4 Normal file
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LAMMPS (1 Oct 2006)
# 2d indenter simulation
dimension 2
boundary p s p
atom_style atomic
neighbor 0.3 bin
neigh_modify delay 5
# create geometry
lattice hex 0.9
region box block 0 20 0 10 -0.25 0.25
create_box 2 box
Created box = (0 0 -0.283174) to (22.6539 19.6189 0.283174)
2 by 2 by 1 processor grid
create_atoms 1
Created 420 atoms
mass 1 1.0
mass 2 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
60 atoms in group lower
group mobile subtract all lower
360 atoms in group mobile
set lower atom 2
60 settings made
# initial velocities
temperature new mobile full
velocity mobile create 0.2 482748 temp new
fix 1 all nve
fix 2 lower setforce 0.0 0.0 0.0
fix 3 all temp/rescale 100 0.1 0.1 0.01 1.0
# indenter
fix 4 all indent 1000.0 sphere 10 13 0 5.0 vel 0.0 -0.02 0.0
fix 5 all enforce2d
# Run with indenter
timestep 0.003
thermo 1000
thermo_modify temp new
dump 1 all atom 250 dump.indent
run 30000
Memory usage per processor = 1.44615 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 0.2 -3.1727576 0 -3.0020433 -1.6911656 251.71282
1000 0.11576832 -3.0966334 0 -2.9978168 -0.24095347 250.17681
2000 0.11528823 -3.0962223 0 -2.9978155 -0.45030047 250.45856
3000 0.11379051 -3.0840496 0 -2.9869213 -0.5022142 251.7439
4000 0.11595816 -3.085882 0 -2.9869034 -0.047829504 249.09265
5000 0.11272851 -3.0844605 0 -2.9882386 -0.57244294 252.48573
6000 0.12387775 -3.0900283 0 -2.9842898 0.0072734647 249.1402
7000 0.1113616 -3.0914902 0 -2.9964351 -0.12742916 250.29327
8000 0.1167364 -3.0879355 0 -2.9882926 0.20678001 250.17825
9000 0.11504768 -3.0918767 0 -2.9936753 0.35261539 249.40265
10000 0.11864876 -3.0776022 0 -2.976327 0.45724638 249.80407
11000 0.12749806 -3.0769801 0 -2.9681514 0.7106404 248.1776
12000 0.11068569 -3.0664256 0 -2.9719474 0.77940328 248.88714
13000 0.11341038 -3.0596733 0 -2.9628694 1.1566167 249.36303
14000 0.1176102 -3.058063 0 -2.9576743 1.2083864 249.05567
15000 0.12582681 -3.054119 0 -2.9467168 1.052489 254.01805
16000 0.11716135 -3.0359809 0 -2.9359753 1.1111189 259.94911
17000 0.11836201 -3.0276208 0 -2.9265904 1.0821175 257.98321
18000 0.12271549 -3.0171543 0 -2.9124079 1.5119093 264.99586
19000 0.11746211 -3.0102935 0 -2.9100312 1.6305879 267.60889
20000 0.12090524 -2.9967767 0 -2.8935754 1.7995263 268.87142
21000 0.12612028 -2.994907 0 -2.8872544 1.8540136 271.56724
22000 0.1167364 -2.9800486 0 -2.8804058 1.5103597 276.50496
23000 0.11371517 -3.0043157 0 -2.9072517 1.1335811 275.4202
24000 0.12132941 -3.0096869 0 -2.9061236 1.4605526 274.49424
25000 0.12720095 -3.0069871 0 -2.898412 1.6853695 271.79073
26000 0.11378571 -2.9920984 0 -2.8949742 1.5810259 275.70735
27000 0.12075739 -2.9937473 0 -2.8906722 1.1417712 284.83703
28000 0.11405151 -2.9959463 0 -2.8985951 1.1975088 282.69832
29000 0.11973002 -2.9904314 0 -2.8882333 0.95237047 287.29831
30000 0.11503912 -2.9700786 0 -2.8718845 1.3547537 288.9147
Loop time of 6.5358 on 4 procs for 30000 steps with 420 atoms
Pair time (%) = 1.41006 (21.5744)
Neigh time (%) = 0.0485178 (0.742339)
Comm time (%) = 3.8256 (58.533)
Outpt time (%) = 0.108883 (1.66595)
Other time (%) = 1.14274 (17.4844)
Nlocal: 105 ave 125 max 84 min
Histogram: 1 1 0 0 0 0 0 0 1 1
Nghost: 94.5 ave 103 max 86 min
Histogram: 1 1 0 0 0 0 0 0 1 1
Neighs: 921.75 ave 1178 max 667 min
Histogram: 2 0 0 0 0 0 0 0 1 1
Total # of neighbors = 3687
Ave neighs/atom = 8.77857
Neighbor list builds = 617
Dangerous builds = 0
# Run without indenter
unfix 4
run 30000
Memory usage per processor = 1.44672 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
30000 0.11503912 -2.9700786 0 -2.8718845 1.3561767 288.61154
31000 0.11044364 -3.0076121 0 -2.9133406 -0.52779902 292.44389
32000 0.12019156 -2.9928375 0 -2.8902454 -0.4563394 294.0201
33000 0.11776824 -3.0170498 0 -2.9165262 0.23283576 288.29221
34000 0.11371582 -3.0135113 0 -2.9164467 0.0061511438 287.56456
35000 0.11235735 -3.0121578 0 -2.9162528 -0.46926625 292.5539
36000 0.1167364 -3.0268323 0 -2.9271895 0.060047839 287.80848
37000 0.11117485 -3.022005 0 -2.9271093 -0.118142 289.78382
38000 0.10552007 -3.0174083 0 -2.9273394 -0.6700554 288.73054
39000 0.12214122 -3.0318714 0 -2.9276151 -0.020293363 284.90615
40000 0.1167364 -3.0374431 0 -2.9378003 -0.2576625 282.39621
41000 0.12078959 -3.0407878 0 -2.9376852 -0.32963004 283.00597
42000 0.12532766 -3.0592415 0 -2.9522654 -0.13855832 275.59038
43000 0.12195787 -3.0696533 0 -2.9655536 -0.59184637 276.4371
44000 0.11819255 -3.0663983 0 -2.9655125 -0.40728614 275.67698
45000 0.11276783 -3.0618054 0 -2.96555 -0.10571263 272.71725
46000 0.11003631 -3.0594741 0 -2.9655503 -0.3808265 275.07036
47000 0.11854167 -3.0792116 0 -2.9780278 -0.40824195 274.01648
48000 0.10827298 -3.0704447 0 -2.978026 -0.22213637 271.58418
49000 0.10975304 -3.0717077 0 -2.9780256 -0.4821176 274.12844
50000 0.11981935 -3.0677955 0 -2.9655211 -0.26816116 274.19059
51000 0.12079404 -3.0686263 0 -2.9655199 -0.33188148 274.5802
52000 0.11731632 -3.076662 0 -2.9765241 -0.48748579 274.88209
53000 0.11451375 -3.0742688 0 -2.9765231 -0.25944149 274.6574
54000 0.11308706 -3.0730497 0 -2.9765218 -0.44356549 274.44162
55000 0.11323885 -3.07318 0 -2.9765225 -0.34236444 275.44349
56000 0.11199118 -3.072113 0 -2.9765205 -0.33585978 274.06495
57000 0.11740244 -3.0767352 0 -2.9765239 -0.59185176 275.0556
58000 0.1159403 -3.0755277 0 -2.9765644 -0.28617471 274.30591
59000 0.12463828 -3.0829133 0 -2.9765256 -0.40473725 273.86499
60000 0.12095326 -3.069233 0 -2.9659907 -0.39935619 276.71426
Loop time of 6.56165 on 4 procs for 30000 steps with 420 atoms
Pair time (%) = 1.39105 (21.1996)
Neigh time (%) = 0.0485317 (0.739626)
Comm time (%) = 3.91511 (59.6666)
Outpt time (%) = 0.117233 (1.78663)
Other time (%) = 1.08973 (16.6075)
Nlocal: 105 ave 120 max 86 min
Histogram: 1 0 1 0 0 0 0 0 0 2
Nghost: 87 ave 92 max 84 min
Histogram: 1 0 2 0 0 0 0 0 0 1
Neighs: 892.5 ave 1086 max 676 min
Histogram: 1 1 0 0 0 0 0 0 0 2
Total # of neighbors = 3570
Ave neighs/atom = 8.5
Neighbor list builds = 625
Dangerous builds = 0

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examples/indent/log.indent.1Oct06.linux.1 Normal file
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LAMMPS (1 Oct 2006)
# 2d indenter simulation
dimension 2
boundary p s p
atom_style atomic
neighbor 0.3 bin
neigh_modify delay 5
# create geometry
lattice hex 0.9
region box block 0 20 0 10 -0.25 0.25
create_box 2 box
Created box = (0 0 -0.283174) to (22.6539 19.6189 0.283174)
1 by 1 by 1 processor grid
create_atoms 1
Created 420 atoms
mass 1 1.0
mass 2 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
60 atoms in group lower
group mobile subtract all lower
360 atoms in group mobile
set lower atom 2
60 settings made
# initial velocities
temperature new mobile full
velocity mobile create 0.2 482748 temp new
fix 1 all nve
fix 2 lower setforce 0.0 0.0 0.0
fix 3 all temp/rescale 100 0.1 0.1 0.01 1.0
# indenter
fix 4 all indent 1000.0 sphere 10 13 0 5.0 vel 0.0 -0.02 0.0
fix 5 all enforce2d
# Run with indenter
timestep 0.003
thermo 1000
thermo_modify temp new
dump 1 all atom 250 dump.indent
run 30000
Memory usage per processor = 1.45035 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 0.2 -3.1727576 0 -3.0020433 -1.6911656 251.71282
1000 0.11979027 -3.0878285 0 -2.9855789 -0.043690155 249.58001
2000 0.12095292 -3.0888211 0 -2.9855791 -0.46999358 251.6098
3000 0.1167364 -3.0841547 0 -2.9845118 -0.41054969 250.8041
4000 0.12249143 -3.1004175 0 -2.9958623 -0.060853986 248.47717
5000 0.10957873 -3.0886367 0 -2.9951034 -0.57642649 251.31708
6000 0.12346008 -3.0985964 0 -2.9932144 -0.072968634 250.46216
7000 0.10994736 -3.0850721 0 -2.9912241 -0.20324168 251.37979
8000 0.11557891 -3.086042 0 -2.9873871 0.22717975 249.49714
9000 0.12016755 -3.084536 0 -2.9819645 0.33218396 248.89256
10000 0.12659552 -3.0852403 0 -2.977182 0.40666454 249.67836
11000 0.12524777 -3.0736607 0 -2.9667528 0.77561215 248.69926
12000 0.11844672 -3.0571177 0 -2.9560149 0.77334207 249.761
13000 0.12031569 -3.0583679 0 -2.9556699 1.2700141 247.59077
14000 0.1167364 -3.0548463 0 -2.9552034 1.0859393 250.18904
15000 0.1167364 -3.0549235 0 -2.9552806 1.2995978 251.78491
16000 0.12471788 -3.052462 0 -2.9460064 1.6452635 249.66328
17000 0.12078161 -3.0356476 0 -2.9325519 1.9172373 248.00711
18000 0.11737985 -3.0294795 0 -2.9292874 1.9843046 254.0314
19000 0.12273219 -3.0164914 0 -2.9117307 1.9954937 251.85839
20000 0.12550051 -3.0011844 0 -2.8940608 1.779848 260.26132
21000 0.12036751 -2.9934276 0 -2.8906853 1.3693509 269.07657
22000 0.12307091 -3.0182302 0 -2.9131804 0.94154126 269.78997
23000 0.11949164 -3.0176126 0 -2.9156179 1.19816 265.98797
24000 0.1167364 -3.020151 0 -2.9205082 0.95639973 266.25197
25000 0.12252115 -3.0162117 0 -2.9116312 1.5771822 264.20779
26000 0.11367117 -3.0238072 0 -2.9267808 0.71311555 265.96581
27000 0.12007686 -3.0147427 0 -2.9122485 1.185271 266.21643
28000 0.11526199 -3.0019986 0 -2.9036143 1.2838023 267.44914
29000 0.12754217 -3.0122896 0 -2.9034233 1.3382791 269.93381
30000 0.12108464 -2.9981686 0 -2.8948142 1.0638866 269.70142
Loop time of 16.0381 on 1 procs for 30000 steps with 420 atoms
Pair time (%) = 12.7017 (79.1969)
Neigh time (%) = 0.325385 (2.02882)
Comm time (%) = 0.319287 (1.9908)
Outpt time (%) = 0.343728 (2.14319)
Other time (%) = 2.34803 (14.6403)
Nlocal: 420 ave 420 max 420 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 111 ave 111 max 111 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 3647 ave 3647 max 3647 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 3647
Ave neighs/atom = 8.68333
Neighbor list builds = 621
Dangerous builds = 0
# Run without indenter
unfix 4
run 30000
Memory usage per processor = 1.45035 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
30000 0.12108464 -2.9981686 0 -2.8948142 1.0650921 269.39617
31000 0.10657868 -3.0036168 0 -2.9126443 -0.0032557036 272.44965
32000 0.1167364 -3.0371073 0 -2.9374644 -0.35201197 275.67834
33000 0.11914647 -3.0500345 0 -2.9483345 0.061830594 274.41844
34000 0.11331538 -3.062714 0 -2.9659912 -0.45332011 275.96007
35000 0.11038437 -3.0765417 0 -2.9823208 -0.36244079 275.11931
36000 0.11892267 -3.0721585 0 -2.9706495 -0.29991556 275.37903
37000 0.11275568 -3.0668928 0 -2.9706478 -0.48726288 275.34035
38000 0.1208952 -3.0738053 0 -2.9706126 -0.29578963 278.34451
39000 0.10944817 -3.0773595 0 -2.9839377 -0.37875952 274.00319
40000 0.11332842 -3.080676 0 -2.9839421 -0.45568111 275.74499
41000 0.12031253 -3.0762241 0 -2.9735288 -0.21242519 276.03968
42000 0.12031396 -3.0762248 0 -2.9735282 -0.34222153 274.86604
43000 0.11012454 -3.0675234 0 -2.9735242 -0.38191996 274.79485
44000 0.11896309 -3.0750688 0 -2.9735254 -0.39778513 275.34531
45000 0.11416813 -3.070974 0 -2.9735234 -0.43325648 275.80725
46000 0.11899053 -3.0750933 0 -2.9735264 -0.35449325 275.10793
47000 0.11629126 -3.0727892 0 -2.9735263 -0.30843482 274.0454
48000 0.1167364 -3.0847916 0 -2.9851487 -0.50651671 275.70527
49000 0.11521427 -3.0729187 0 -2.9745751 -0.22466242 275.84873
50000 0.11128506 -3.0695232 0 -2.9745335 -0.24912645 275.25969
51000 0.11019914 -3.0694308 0 -2.975368 -0.31599349 275.27739
52000 0.11953699 -3.0773655 0 -2.9753322 -0.26602137 275.2982
53000 0.11403111 -3.0727022 0 -2.9753685 -0.51238084 276.07268
54000 0.11607222 -3.0744423 0 -2.9753664 -0.44949735 276.40633
55000 0.1169534 -3.0751976 0 -2.9753695 -0.25155291 275.66943
56000 0.11200164 -3.0709683 0 -2.9753669 -0.49059346 275.98698
57000 0.11837073 -3.0764076 0 -2.9753698 -0.36710375 274.96496
58000 0.11241958 -3.0713261 0 -2.9753679 -0.35883352 273.98621
59000 0.11701473 -3.0752489 0 -2.9753684 -0.37410362 275.64889
60000 0.11038413 -3.0695887 0 -2.975368 -0.17138902 275.08559
Loop time of 15.4958 on 1 procs for 30000 steps with 420 atoms
Pair time (%) = 12.5699 (81.1182)
Neigh time (%) = 0.328618 (2.12069)
Comm time (%) = 0.33072 (2.13426)
Outpt time (%) = 0.25356 (1.63632)
Other time (%) = 2.01299 (12.9906)
Nlocal: 420 ave 420 max 420 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 110 ave 110 max 110 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 3560 ave 3560 max 3560 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 3560
Ave neighs/atom = 8.47619
Neighbor list builds = 635
Dangerous builds = 0