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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@299 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2007-02-12 17:54:11 +00:00
parent 422cb3ebfd
commit f097174ccb
60 changed files with 4000 additions and 3238 deletions
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169
examples/indent/log.indent.12Feb07.liberty.4 Normal file
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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

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examples/indent/log.indent.12Feb07.linux.1 Normal file
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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

168
examples/indent/log.indent.1Oct06.liberty.4
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@ -1,168 +0,0 @@
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
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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