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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
42 changed files with 159 additions and 6082 deletions
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169
examples/indent/log.indent.12Feb07.liberty.4
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LAMMPS (12 Feb 2007)
# 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
Lattice spacing in x,y,z = 1.1327 1.96189 1.1327
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
compute new mobile temp
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 0.0072734648 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 0.11341039 -3.0596733 0 -2.9628694 1.1566167 249.36303
14000 0.1176102 -3.058063 0 -2.9576743 1.2083863 249.05567
15000 0.12582683 -3.054119 0 -2.9467168 1.052489 254.01804
16000 0.11716129 -3.0359809 0 -2.9359753 1.1111189 259.94912
17000 0.11836208 -3.0276209 0 -2.9265904 1.0821166 257.9832
18000 0.12271609 -3.0171547 0 -2.9124077 1.511924 264.99507
19000 0.11746326 -3.0102961 0 -2.9100328 1.6305608 267.60875
20000 0.12091083 -2.996777 0 -2.893571 1.7996398 268.87085
21000 0.1263182 -2.9950013 0 -2.8871797 1.8539429 271.55393
22000 0.12425331 -2.9761891 0 -2.87013 1.5415686 276.54337
23000 0.11563313 -2.9874945 0 -2.8887934 1.2018805 279.40748
24000 0.11553831 -2.9945403 0 -2.8959201 1.5305748 278.38798
25000 0.11085112 -2.9896742 0 -2.8950548 1.8815906 275.87487
26000 0.12077848 -2.986181 0 -2.883088 1.9122673 275.91918
27000 0.12399848 -2.9814354 0 -2.8755938 1.9167983 278.64025
28000 0.12143106 -3.0225278 0 -2.9188777 0.56589243 290.55803
29000 0.11959029 -3.0121799 0 -2.9101011 0.49660855 295.49221
30000 0.11931566 -3.0215043 0 -2.9196598 0.83146141 294.35452
Loop time of 7.1529 on 4 procs for 30000 steps with 420 atoms
Pair time (%) = 1.4201 (19.8535)
Neigh time (%) = 0.0487321 (0.681291)
Comm time (%) = 4.28154 (59.8574)
Outpt time (%) = 0.109681 (1.53338)
Other time (%) = 1.29285 (18.0744)
Nlocal: 105 ave 125 max 79 min
Histogram: 1 0 0 1 0 0 0 0 0 2
Nghost: 92.75 ave 104 max 77 min
Histogram: 1 0 0 0 1 0 0 0 0 2
Neighs: 901 ave 1133 max 620 min
Histogram: 1 0 1 0 0 0 0 0 0 2
Total # of neighbors = 3604
Ave neighs/atom = 8.58095
Neighbor list builds = 622
Dangerous builds = 0
# Run without indenter
unfix 4
run 30000
Memory usage per processor = 1.4468 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
30000 0.11931566 -3.0215043 0 -2.9196598 0.83281489 293.87614
31000 0.1167364 -3.0429651 0 -2.9433222 -0.36091255 293.88145
32000 0.12641731 -3.0639714 0 -2.9560652 -0.46898184 290.09909
33000 0.10706313 -3.0741804 0 -2.9827944 0.00022078579 285.15883
34000 0.11367315 -3.0688054 0 -2.9717772 -0.76240201 289.87707
35000 0.10655807 -3.0627342 0 -2.9717793 -0.26051048 288.22641
36000 0.11703008 -3.0716705 0 -2.971777 -0.1853764 285.83663
37000 0.11221734 -3.0675632 0 -2.9717776 -0.73386022 290.12632
38000 0.11874224 -3.0731334 0 -2.9717784 -0.12687563 285.36376
39000 0.1189778 -3.0733361 0 -2.9717801 -0.25499323 287.084
40000 0.11898338 -3.0620885 0 -2.9605277 -0.62541843 288.73621
41000 0.1167364 -3.0735602 0 -2.9739173 -0.11692923 283.98124
42000 0.11266172 -3.0700831 0 -2.9739183 -0.39632943 286.59658
43000 0.11902827 -3.0755188 0 -2.9739196 -0.57312115 287.53858
44000 0.12554232 -3.0810812 0 -2.9739219 -0.070954433 286.20995
45000 0.11075688 -3.0684563 0 -2.9739174 -0.55071995 288.55119
46000 0.12586051 -3.0707391 0 -2.9633081 -0.48923571 289.30041
47000 0.11671697 -3.0736442 0 -2.9740179 -0.12378289 285.31819
48000 0.10853944 -3.0666634 0 -2.9740172 -0.57661015 289.17231
49000 0.1167364 -3.0679033 0 -2.9682604 -0.28913991 286.84813
50000 0.10777198 -3.0602483 0 -2.9682572 -0.2607135 286.76228
51000 0.10971818 -3.0619099 0 -2.9682576 -0.50602899 289.54807
52000 0.12283301 -3.0731069 0 -2.9682602 -0.17101974 286.39074
53000 0.11323492 -3.0762744 0 -2.9796203 -0.39853784 289.81061
54000 0.12076965 -3.0709553 0 -2.9678698 -0.3939254 288.24037
55000 0.12319168 -3.0730238 0 -2.9678709 -0.17986864 284.15611
56000 0.12040501 -3.0706451 0 -2.9678708 -0.34825544 286.68764
57000 0.12192823 -3.0719452 0 -2.9678707 -0.42539274 287.8374
58000 0.11878678 -3.0692629 0 -2.9678699 -0.24575165 286.73167
59000 0.11418711 -3.0653342 0 -2.9678674 -0.51388179 287.99512
60000 0.11462897 -3.0657114 0 -2.9678673 -0.4538483 288.11403
Loop time of 7.11751 on 4 procs for 30000 steps with 420 atoms
Pair time (%) = 1.39714 (19.6297)
Neigh time (%) = 0.0485521 (0.68215)
Comm time (%) = 4.35769 (61.2249)
Outpt time (%) = 0.111284 (1.56352)
Other time (%) = 1.20284 (16.8997)
Nlocal: 105 ave 122 max 82 min
Histogram: 1 0 0 0 1 0 0 0 0 2
Nghost: 92 ave 101 max 82 min
Histogram: 1 0 1 0 0 0 0 0 1 1
Neighs: 888.5 ave 1097 max 643 min
Histogram: 1 0 1 0 0 0 0 0 0 2
Total # of neighbors = 3554
Ave neighs/atom = 8.4619
Neighbor list builds = 630
Dangerous builds = 0

169
examples/indent/log.indent.12Feb07.linux.1
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LAMMPS (12 Feb 2007)
# 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
Lattice spacing in x,y,z = 1.1327 1.96189 1.1327
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
compute new mobile temp
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 0.12031568 -3.0583679 0 -2.9556699 1.2700141 247.59077
14000 0.1167364 -3.0548463 0 -2.9552034 1.0859392 250.18904
15000 0.1167364 -3.0549235 0 -2.9552806 1.2995977 251.78491
16000 0.12471796 -3.0524621 0 -2.9460064 1.6452633 249.66328
17000 0.12078141 -3.0356474 0 -2.9325519 1.9172375 248.00713
18000 0.11737951 -3.0294793 0 -2.9292875 1.984307 254.03132
19000 0.12273273 -3.016492 0 -2.9117309 1.9954892 251.8583
20000 0.12551089 -3.0011944 0 -2.8940619 1.7797455 260.26155
21000 0.12037224 -2.9934253 0 -2.890679 1.3694744 269.07586
22000 0.12174807 -3.0193123 0 -2.9153916 0.94134986 270.00347
23000 0.12706029 -3.0244275 0 -2.9159725 1.1867392 266.05204
24000 0.11467621 -3.0095158 0 -2.9116314 0.73011254 267.48776
25000 0.11535618 -3.0158848 0 -2.91742 1.2611256 266.59514
26000 0.10710521 -3.0133947 0 -2.9219727 0.67441358 268.32045
27000 0.12422208 -3.0164988 0 -2.9104663 1.1543726 268.18532
28000 0.11139527 -3.0072089 0 -2.9121251 1.4607146 265.23157
29000 0.1167364 -3.0085086 0 -2.9088658 1.6594744 265.37526
30000 0.11102647 -3.0064551 0 -2.9116861 1.3943384 268.60718
Loop time of 15.887 on 1 procs for 30000 steps with 420 atoms
Pair time (%) = 10.9921 (69.1889)
Neigh time (%) = 0.333033 (2.09625)
Comm time (%) = 0.347973 (2.19029)
Outpt time (%) = 1.87511 (11.8028)
Other time (%) = 2.33885 (14.7218)
Nlocal: 420 ave 420 max 420 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 109 ave 109 max 109 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 3655 ave 3655 max 3655 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 3655
Ave neighs/atom = 8.70238
Neighbor list builds = 616
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 0.11102647 -3.0064551 0 -2.9116861 1.3929673 268.87157
31000 0.12620212 -3.0510755 0 -2.943353 -0.18214813 273.9697
32000 0.11450566 -3.0412855 0 -2.9435467 -0.36947207 273.74363
33000 0.11300395 -3.0666261 0 -2.9701691 -0.36891232 262.29844
34000 0.11360641 -3.0910465 0 -2.9940753 -0.2930611 263.47461
35000 0.11792208 -3.0826962 0 -2.9820413 -0.53020156 264.92677
36000 0.1167364 -3.0791913 0 -2.9795484 -0.28901516 264.42654
37000 0.11195363 -3.075108 0 -2.9795476 -0.35271906 264.6512
38000 0.11608571 -3.0786363 0 -2.9795489 -0.5028598 264.60065
39000 0.1177969 -3.0800557 0 -2.9795076 -0.32434056 263.66269
40000 0.11466668 -3.0774252 0 -2.979549 -0.40950185 263.65927
41000 0.11118976 -3.0744545 0 -2.9795461 -0.58454381 264.39108
42000 0.11460312 -3.0773684 0 -2.9795464 -0.20755902 262.35795
43000 0.11677527 -3.0792261 0 -2.97955 -0.49949012 264.53893
44000 0.11158159 -3.0747894 0 -2.9795466 -0.37452501 263.88851
45000 0.12176422 -3.0834855 0 -2.979551 -0.16070447 262.66164
46000 0.11682005 -3.0792615 0 -2.9795472 -0.63716759 266.07809
47000 0.11262188 -3.0756805 0 -2.9795497 -0.15500292 263.19673
48000 0.12119234 -3.0829975 0 -2.9795512 -0.39672723 263.37224
49000 0.11784014 -3.0801322 0 -2.9795473 -0.42268487 265.07121
50000 0.11675902 -3.0792108 0 -2.9795486 -0.1111771 261.69863
51000 0.11170649 -3.0748959 0 -2.9795465 -0.46340258 263.55401
52000 0.12175858 -3.0834809 0 -2.9795513 -0.48539416 263.47789
53000 0.12074224 -3.0964747 0 -2.9934126 -0.4846085 262.58631
54000 0.11099551 -3.0767379 0 -2.9819953 -0.39099317 263.38816
55000 0.11519489 -3.0803219 0 -2.9819948 -0.38576064 263.5242
56000 0.11716036 -3.0820002 0 -2.9819954 -0.26199121 262.69272
57000 0.10872156 -3.0792099 0 -2.9864083 -0.49564243 267.348
58000 0.12397214 -3.0923068 0 -2.9864877 -0.37680531 262.14403
59000 0.11456625 -3.0842744 0 -2.9864839 -0.30718293 263.3254
60000 0.11413467 -3.0839074 0 -2.9864853 -0.54302442 263.54231
Loop time of 13.8006 on 1 procs for 30000 steps with 420 atoms
Pair time (%) = 10.8642 (78.7224)
Neigh time (%) = 0.336436 (2.43783)
Comm time (%) = 0.357799 (2.59263)
Outpt time (%) = 0.267058 (1.93512)
Other time (%) = 1.97515 (14.312)
Nlocal: 420 ave 420 max 420 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 101 ave 101 max 101 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 3570 ave 3570 max 3570 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 3570
Ave neighs/atom = 8.5
Neighbor list builds = 630
Dangerous builds = 0