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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@647 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2007-06-22 23:47:25 +00:00
parent e3fa1c4ef6
commit f95ccaf035
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examples/indent/log.indent.22Jun07.liberty.4 Normal file
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LAMMPS (22 June 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 orthogonal box = (0 0 -0.283174) to (22.6539 19.6189 0.283174)
2 by 2 by 1 processor grid
create_atoms 1 box
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 group lower type 2
60 settings made for type
# 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 7.02654 on 4 procs for 30000 steps with 420 atoms
Pair time (%) = 1.4371 (20.4525)
Neigh time (%) = 0.0463696 (0.659921)
Comm time (%) = 4.19698 (59.7304)
Outpt time (%) = 0.106641 (1.51768)
Other time (%) = 1.23945 (17.6395)
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 6.86808 on 4 procs for 30000 steps with 420 atoms
Pair time (%) = 1.4141 (20.5895)
Neigh time (%) = 0.0468405 (0.682003)
Comm time (%) = 4.16007 (60.5711)
Outpt time (%) = 0.107103 (1.55943)
Other time (%) = 1.13996 (16.5979)
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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LAMMPS (22 June 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 orthogonal box = (0 0 -0.283174) to (22.6539 19.6189 0.283174)
1 by 1 by 1 processor grid
create_atoms 1 box
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 group lower type 2
60 settings made for type
# 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 14.1353 on 1 procs for 30000 steps with 420 atoms
Pair time (%) = 10.7241 (75.8675)
Neigh time (%) = 0.304084 (2.15125)
Comm time (%) = 0.321909 (2.27735)
Outpt time (%) = 0.401015 (2.83699)
Other time (%) = 2.38419 (16.867)
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 13.6011 on 1 procs for 30000 steps with 420 atoms
Pair time (%) = 10.6377 (78.2117)
Neigh time (%) = 0.311073 (2.28711)
Comm time (%) = 0.330723 (2.43159)
Outpt time (%) = 0.267656 (1.9679)
Other time (%) = 2.054 (15.1017)
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

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LAMMPS (22 June 2007)
# 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
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 orthogonal box = (0 0 -0.283174) to (22.6539 19.6189 0.283174)
2 by 2 by 1 processor grid
create_atoms 1 box
Created 420 atoms
mass * 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 group lower type 2
60 settings made for type
# initial velocities
fix 2 lower setforce 0.0 0.0 0.0
# indenter
fix 5 all enforce2d
# minimize with indenter
thermo 10
dump 1 all atom 10 dump.indent
dump_modify 1 scale no
minimize 1.0e-6 1000 1000
Memory usage per processor = 1.90392 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 0 -3.1727576 0 -3.1727576 -1.8810645 251.71282
10 0 -3.1820434 0 -3.1820434 -1.3321628 249.7446
20 0 -3.1892762 0 -3.1892762 -1.030012 247.85333
30 0 -3.1906231 0 -3.1906231 -0.90653473 247.85333
38 0 -3.1909329 0 -3.1909329 -0.81496712 247.85333
Loop time of 0.05091 on 4 procs for 38 steps with 420 atoms
Minimization stats:
E initial, next-to-last, final = -3.17276 -3.19093 -3.19093
Gradient 2-norm init/final= 6.74302 0.251767
Gradient inf-norm init/final= 1.46877 0.0232337
Iterations = 38
Force evaluations = 148
Pair time (%) = 0.00834811 (16.3978)
Neigh time (%) = 0.00015372 (0.301945)
Comm time (%) = 0.0218924 (43.0021)
Outpt time (%) = 0.00391895 (7.69779)
Other time (%) = 0.0165969 (32.6004)
Nlocal: 105 ave 110 max 100 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Nghost: 84 ave 89 max 79 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Neighs: 895 ave 900 max 885 min
Histogram: 1 0 0 0 0 0 1 0 0 2
Total # of neighbors = 3580
Ave neighs/atom = 8.52381
Neighbor list builds = 2
Dangerous builds = 0
fix 4 all indent 5000.0 sphere 10 13.0 0 6.0
fix_modify 4 energy yes
minimize 1.0e-6 1000 1000
Memory usage per processor = 1.90395 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
38 0 -3.1909329 0 -2.1718641 -0.81877351 246.70109
40 0 -3.169091 0 -2.8877594 -0.54943778 246.70107
50 0 -3.1711852 0 -3.1696057 -0.39685207 246.70204
60 0 -3.1780204 0 -3.1769046 -0.39225544 246.81048
70 0 -3.1800811 0 -3.1793038 -0.31260477 246.81048
80 0 -3.1809088 0 -3.1801828 -0.23455796 246.81048
90 0 -3.1811924 0 -3.1805002 -0.17000885 246.18491
100 0 -3.1812635 0 -3.1805822 -0.14393015 246.18491
103 0 -3.1812545 0 -3.180591 -0.14136212 246.18491
Loop time of 0.080998 on 4 procs for 65 steps with 420 atoms
Minimization stats:
E initial, next-to-last, final = -2.17186 -3.18059 -3.18059
Gradient 2-norm init/final= 1621.12 0.469022
Gradient inf-norm init/final= 1193.11 0.272199
Iterations = 65
Force evaluations = 211
Pair time (%) = 0.0118939 (14.6842)
Neigh time (%) = 0.000379205 (0.468166)
Comm time (%) = 0.0308498 (38.0871)
Outpt time (%) = 0.00909978 (11.2346)
Other time (%) = 0.0287753 (35.5259)
Nlocal: 105 ave 111 max 98 min
Histogram: 1 0 0 1 0 0 0 0 1 1
Nghost: 87 ave 91 max 84 min
Histogram: 1 0 1 0 1 0 0 0 0 1
Neighs: 896.5 ave 999 max 789 min
Histogram: 1 1 0 0 0 0 0 0 0 2
Total # of neighbors = 3586
Ave neighs/atom = 8.5381
Neighbor list builds = 5
Dangerous builds = 0
fix 4 all indent 1000.0 sphere 10 12.5 0 6.0
fix_modify 4 energy yes
minimize 1.0e-6 1000 1000
Memory usage per processor = 1.90399 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
103 0 -3.1812545 0 -0.21951029 -0.14159267 245.78405
110 0 -2.9284097 0 -2.6466557 2.4269773 245.78334
120 0 -3.0511214 0 -3.0267128 1.7637829 245.78215
130 0 -3.0919408 0 -3.0831141 1.4860665 245.92571
140 0 -3.1001312 0 -3.0930458 1.4234791 245.92571
150 0 -3.102631 0 -3.0950311 1.4404842 246.21073
160 0 -3.1037978 0 -3.09648 1.5609439 244.44101
170 0 -3.1041785 0 -3.0969724 1.6411134 244.44101
180 0 -3.1042622 0 -3.0971039 1.6655381 244.44101
186 0 -3.1042077 0 -3.0971259 1.6700959 244.44101
Loop time of 0.103969 on 4 procs for 83 steps with 420 atoms
Minimization stats:
E initial, next-to-last, final = -0.21951 -3.09712 -3.09713
Gradient 2-norm init/final= 1753.54 0.525185
Gradient inf-norm init/final= 923.56 0.20363
Iterations = 83
Force evaluations = 279
Pair time (%) = 0.0159835 (15.3734)
Neigh time (%) = 0.000830472 (0.798769)
Comm time (%) = 0.039287 (37.7872)
Outpt time (%) = 0.0104416 (10.043)
Other time (%) = 0.0374264 (35.9976)
Nlocal: 105 ave 111 max 98 min
Histogram: 1 0 0 1 0 0 0 0 1 1
Nghost: 95 ave 97 max 92 min
Histogram: 1 0 0 0 0 0 1 0 1 1
Neighs: 910.5 ave 1001 max 816 min
Histogram: 1 1 0 0 0 0 0 0 1 1
Total # of neighbors = 3642
Ave neighs/atom = 8.67143
Neighbor list builds = 11
Dangerous builds = 0
fix 4 all indent 1000.0 sphere 10 12.0 0 6.0
fix_modify 4 energy yes
minimize 1.0e-6 1000 1000
Memory usage per processor = 1.90399 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
186 0 -3.1042077 0 1.9876467 1.6726187 244.07233
190 0 -2.7684954 0 -1.1554028 4.8385981 243.82123
200 0 -2.7738026 0 -2.6431045 5.3693642 246.38337
210 0 -2.892911 0 -2.863976 4.4322106 250.63896
220 0 -2.9428319 0 -2.9275563 3.8976868 253.54966
230 0 -2.9566576 0 -2.9427828 3.7470914 255.96648
240 0 -2.9622154 0 -2.9537038 3.6488191 256.62718
250 0 -2.9685121 0 -2.9588966 3.5333392 257.75615
260 0 -2.9851957 0 -2.9793281 3.2459764 258.1143
270 0 -3.0137593 0 -3.0035449 2.8836141 257.01204
280 0 -3.0182039 0 -3.0121893 2.7594651 257.4611
290 0 -3.0271401 0 -3.0194953 2.4173885 260.04588
300 0 -3.0332671 0 -3.0255652 2.4243877 260.04588
310 0 -3.0346445 0 -3.0270706 2.4432531 258.57203
320 0 -3.0355796 0 -3.0277669 2.4110728 258.57203
330 0 -3.0359691 0 -3.0280778 2.3724675 258.57203
340 0 -3.0358963 0 -3.0281771 2.350355 258.57203
350 0 -3.0359324 0 -3.0282261 2.3336342 258.57203
Loop time of 0.229392 on 4 procs for 164 steps with 420 atoms
Minimization stats:
E initial, next-to-last, final = 1.98765 -3.02822 -3.02823
Gradient 2-norm init/final= 2323.65 0.605547
Gradient inf-norm init/final= 1037.31 0.14972
Iterations = 164
Force evaluations = 579
Pair time (%) = 0.0342199 (14.9176)
Neigh time (%) = 0.00194269 (0.846887)
Comm time (%) = 0.0764942 (33.3465)
Outpt time (%) = 0.0237187 (10.3398)
Other time (%) = 0.0930168 (40.5492)
Nlocal: 105 ave 110 max 100 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Nghost: 97.5 ave 103 max 92 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Neighs: 947.25 ave 1037 max 857 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Total # of neighbors = 3789
Ave neighs/atom = 9.02143
Neighbor list builds = 25
Dangerous builds = 0
fix 4 all indent 1000.0 sphere 10 11.4 0 6.0
fix_modify 4 energy yes
minimize 1.0e-6 1000 1000
Memory usage per processor = 1.90403 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
350 0 -3.0359324 0 6.9766773 2.3291833 259.06614
360 0 -2.335093 0 -1.5707757 8.8885569 259.07026
370 0 -2.5599881 0 -2.4347598 7.565773 259.34078
380 0 -2.7844216 0 -2.7584649 5.7681807 262.33347
390 0 -2.8656166 0 -2.8440742 4.9699457 263.34253
400 0 -2.9109956 0 -2.8923852 4.2490464 265.32325
410 0 -2.9467505 0 -2.9334194 3.7795578 267.03801
420 0 -2.9744267 0 -2.9577148 3.6538838 266.60412
430 0 -2.9926456 0 -2.9736412 3.47796 267.0876
440 0 -2.997545 0 -2.9801205 3.4033732 266.91219
450 0 -2.999611 0 -2.9820253 3.3516037 267.52197
460 0 -2.9987285 0 -2.9829306 3.3110334 267.52197
470 0 -2.9987287 0 -2.9846017 3.1122307 268.32025
480 0 -3.0028832 0 -2.9903847 2.7073161 271.2535
490 0 -3.0065428 0 -2.9942342 2.5293968 272.93505
500 0 -3.0095717 0 -2.996454 2.3893318 274.49155
510 0 -3.0115719 0 -2.9991889 2.3031093 274.994
520 0 -3.0127377 0 -3.0033432 2.2510198 275.25753
530 0 -3.0246486 0 -3.0155041 2.1233648 276.13644
540 0 -3.0313871 0 -3.0223311 2.0234035 276.99491
550 0 -3.0347292 0 -3.024608 1.9491149 277.7476
560 0 -3.0414445 0 -3.0318447 1.8709947 278.24973
570 0 -3.0430604 0 -3.0339769 1.8661497 278.31951
580 0 -3.0439059 0 -3.0348806 1.8551822 278.31951
590 0 -3.0447011 0 -3.0361812 1.8528222 277.66633
600 0 -3.0459159 0 -3.0371266 1.8221349 277.61268
610 0 -3.046738 0 -3.0376993 1.8002546 277.61268
620 0 -3.0485294 0 -3.0387662 1.7551062 278.38429
630 0 -3.0502895 0 -3.0409144 1.6978737 278.68446
631 0 -3.050959 0 -3.0413239 1.6846776 279.02342
Loop time of 0.386644 on 4 procs for 281 steps with 420 atoms
Minimization stats:
E initial, next-to-last, final = 6.97668 -3.04091 -3.04132
Gradient 2-norm init/final= 3559.61 8.94131
Gradient inf-norm init/final= 1438.88 3.48783
Iterations = 281
Force evaluations = 1001
Pair time (%) = 0.0592298 (15.3189)
Neigh time (%) = 0.00355858 (0.920375)
Comm time (%) = 0.141013 (36.4711)
Outpt time (%) = 0.0428388 (11.0797)
Other time (%) = 0.140004 (36.2099)
Nlocal: 105 ave 121 max 91 min
Histogram: 2 0 0 0 0 0 0 0 1 1
Nghost: 93 ave 100 max 86 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Neighs: 918.5 ave 1110 max 728 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Total # of neighbors = 3674
Ave neighs/atom = 8.74762
Neighbor list builds = 45
Dangerous builds = 0
fix 4 all indent 1000.0 sphere 10 11.2 0 6.0
fix_modify 4 energy yes
minimize 1.0e-6 1000 1000
Memory usage per processor = 1.90445 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
631 0 -3.050959 0 -2.6512973 1.6846776 279.02342
640 0 -2.9724763 0 -2.9385365 2.6808269 279.01768
650 0 -2.9831473 0 -2.9603508 2.6529278 279.3157
660 0 -2.9883088 0 -2.9688882 2.6455144 279.19287
670 0 -2.9901301 0 -2.9719337 2.6833537 279.19287
680 0 -2.9901469 0 -2.973945 2.7672171 278.35898
690 0 -2.9914393 0 -2.9758977 2.8347562 277.52757
700 0 -2.9948972 0 -2.9783768 2.8254108 276.61918
710 0 -2.998313 0 -2.9811357 2.6879262 278.27732
720 0 -3.0011637 0 -2.9837006 2.6342646 278.77996
730 0 -3.0018221 0 -2.9859645 2.6867882 278.53266
740 0 -3.0027142 0 -2.9869511 2.7039706 278.53266
750 0 -3.0033059 0 -2.9872782 2.703748 278.53266
760 0 -3.0033193 0 -2.9872481 2.6988534 278.53266
766 0 -3.0034118 0 -2.987267 2.6950367 278.53266
Loop time of 0.177757 on 4 procs for 135 steps with 420 atoms
Minimization stats:
E initial, next-to-last, final = -2.6513 -2.98727 -2.98727
Gradient 2-norm init/final= 390.148 0.682374
Gradient inf-norm init/final= 173.709 0.209763
Iterations = 135
Force evaluations = 454
Pair time (%) = 0.0266486 (14.9915)
Neigh time (%) = 0.000991344 (0.557695)
Comm time (%) = 0.0658523 (37.0461)
Outpt time (%) = 0.0170659 (9.60066)
Other time (%) = 0.0671993 (37.804)
Nlocal: 105 ave 120 max 90 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Nghost: 93.25 ave 101 max 84 min
Histogram: 1 1 0 0 0 0 0 0 0 2
Neighs: 951.75 ave 1140 max 744 min
Histogram: 1 1 0 0 0 0 0 0 0 2
Total # of neighbors = 3807
Ave neighs/atom = 9.06429
Neighbor list builds = 12
Dangerous builds = 0
fix 4 all indent 1000.0 sphere 10 11.0 0 6.0
fix_modify 4 energy yes
minimize 1.0e-6 1000 1000
Memory usage per processor = 1.90445 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
766 0 -3.0034118 0 -2.4108045 2.7094764 277.04827
770 0 -2.8791192 0 -2.7876589 4.0283682 277.04934
780 0 -2.8893782 0 -2.8546005 4.1023299 277.26539
790 0 -2.89497 0 -2.8651108 4.0749194 277.26539
800 0 -2.8939699 0 -2.8709228 4.1282326 277.3396
810 0 -2.9013871 0 -2.8864339 3.9178823 283.50328
820 0 -2.9229391 0 -2.9084604 3.5302579 287.65327
830 0 -2.9466199 0 -2.9297134 3.0931452 288.09455
840 0 -2.9731215 0 -2.9592738 2.6847913 287.70955
850 0 -2.9914172 0 -2.9815521 2.4955367 287.80661
860 0 -3.0193833 0 -3.0131192 2.2721938 289.11983
870 0 -3.0346779 0 -3.0266442 2.0697315 289.28859
880 0 -3.0438692 0 -3.0351998 1.9227994 289.55602
890 0 -3.0586749 0 -3.0486877 1.6182639 291.71842
900 0 -3.0709615 0 -3.0616412 1.451258 292.90302
910 0 -3.0739192 0 -3.0643475 1.4689297 293.25346
920 0 -3.0744679 0 -3.064872 1.4814698 293.25346
930 0 -3.0745289 0 -3.0654103 1.5231812 293.25346
940 0 -3.0747725 0 -3.0657629 1.563189 292.6074
950 0 -3.0747162 0 -3.0658229 1.5643522 292.6074
952 0 -3.0747117 0 -3.0658271 1.564168 292.6074
Loop time of 0.265928 on 4 procs for 186 steps with 420 atoms
Minimization stats:
E initial, next-to-last, final = -2.4108 -3.06583 -3.06583
Gradient 2-norm init/final= 492.496 0.683919
Gradient inf-norm init/final= 186.143 0.307738
Iterations = 186
Force evaluations = 690
Pair time (%) = 0.0411488 (15.4737)
Neigh time (%) = 0.00259405 (0.975474)
Comm time (%) = 0.104417 (39.2652)
Outpt time (%) = 0.0248856 (9.35804)
Other time (%) = 0.0928821 (34.9276)
Nlocal: 105 ave 129 max 80 min
Histogram: 1 1 0 0 0 0 0 0 0 2
Nghost: 95 ave 107 max 83 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Neighs: 895 ave 1166 max 606 min
Histogram: 1 1 0 0 0 0 0 0 0 2
Total # of neighbors = 3580
Ave neighs/atom = 8.52381
Neighbor list builds = 33
Dangerous builds = 0

386
examples/indent/log.indent.min.22Jun07.linux.1 Normal file
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LAMMPS (22 June 2007)
# 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
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 orthogonal box = (0 0 -0.283174) to (22.6539 19.6189 0.283174)
1 by 1 by 1 processor grid
create_atoms 1 box
Created 420 atoms
mass * 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 group lower type 2
60 settings made for type
# initial velocities
fix 2 lower setforce 0.0 0.0 0.0
# indenter
fix 5 all enforce2d
# minimize with indenter
thermo 10
dump 1 all atom 10 dump.indent
dump_modify 1 scale no
minimize 1.0e-6 1000 1000
Memory usage per processor = 1.90811 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 0 -3.1727576 0 -3.1727576 -1.8810645 251.71282
10 0 -3.1820434 0 -3.1820434 -1.3321628 249.7446
20 0 -3.1892762 0 -3.1892762 -1.030012 247.85333
30 0 -3.1906231 0 -3.1906231 -0.90653473 247.85333
38 0 -3.1909329 0 -3.1909329 -0.81496712 247.85333
Loop time of 0.083943 on 1 procs for 38 steps with 420 atoms
Minimization stats:
E initial, next-to-last, final = -3.17276 -3.19093 -3.19093
Gradient 2-norm init/final= 6.74302 0.251767
Gradient inf-norm init/final= 1.46877 0.0232337
Iterations = 38
Force evaluations = 148
Pair time (%) = 0.062235 (74.1396)
Neigh time (%) = 0.000978 (1.16508)
Comm time (%) = 0.001545 (1.84053)
Outpt time (%) = 0.006357 (7.573)
Other time (%) = 0.012828 (15.2818)
Nlocal: 420 ave 420 max 420 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 95 ave 95 max 95 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 3580 ave 3580 max 3580 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 3580
Ave neighs/atom = 8.52381
Neighbor list builds = 2
Dangerous builds = 0
fix 4 all indent 5000.0 sphere 10 13.0 0 6.0
fix_modify 4 energy yes
minimize 1.0e-6 1000 1000
Memory usage per processor = 1.90811 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
38 0 -3.1909329 0 -2.1718641 -0.81877351 246.70109
40 0 -3.169091 0 -2.8877594 -0.54943778 246.70107
50 0 -3.1711852 0 -3.1696057 -0.39685207 246.70204
60 0 -3.1780204 0 -3.1769046 -0.39225544 246.81048
70 0 -3.1800811 0 -3.1793038 -0.31260477 246.81048
80 0 -3.1809088 0 -3.1801828 -0.23455796 246.81048
90 0 -3.1811924 0 -3.1805002 -0.17000885 246.18491
100 0 -3.1812635 0 -3.1805822 -0.14393015 246.18491
103 0 -3.1812545 0 -3.180591 -0.14136212 246.18491
Loop time of 0.130711 on 1 procs for 65 steps with 420 atoms
Minimization stats:
E initial, next-to-last, final = -2.17186 -3.18059 -3.18059
Gradient 2-norm init/final= 1621.12 0.469022
Gradient inf-norm init/final= 1193.11 0.272199
Iterations = 65
Force evaluations = 211
Pair time (%) = 0.089035 (68.1159)
Neigh time (%) = 0.002389 (1.8277)
Comm time (%) = 0.002298 (1.75808)
Outpt time (%) = 0.015673 (11.9906)
Other time (%) = 0.021316 (16.3077)
Nlocal: 420 ave 420 max 420 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 95 ave 95 max 95 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 3586 ave 3586 max 3586 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 3586
Ave neighs/atom = 8.5381
Neighbor list builds = 5
Dangerous builds = 0
fix 4 all indent 1000.0 sphere 10 12.5 0 6.0
fix_modify 4 energy yes
minimize 1.0e-6 1000 1000
Memory usage per processor = 1.90811 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
103 0 -3.1812545 0 -0.21951029 -0.14159267 245.78405
110 0 -2.9284097 0 -2.6466557 2.4269773 245.78334
120 0 -3.0511214 0 -3.0267128 1.7637829 245.78215
130 0 -3.0919408 0 -3.0831141 1.4860665 245.92571
140 0 -3.1001312 0 -3.0930458 1.4234791 245.92571
150 0 -3.102631 0 -3.0950311 1.4404842 246.21073
160 0 -3.1037978 0 -3.09648 1.5609439 244.44101
170 0 -3.1041785 0 -3.0969724 1.6411134 244.44101
180 0 -3.1042622 0 -3.0971039 1.6655381 244.44101
186 0 -3.1042077 0 -3.0971259 1.6700959 244.44101
Loop time of 0.174012 on 1 procs for 83 steps with 420 atoms
Minimization stats:
E initial, next-to-last, final = -0.21951 -3.09712 -3.09713
Gradient 2-norm init/final= 1753.54 0.525185
Gradient inf-norm init/final= 923.56 0.20363
Iterations = 83
Force evaluations = 279
Pair time (%) = 0.119678 (68.7757)
Neigh time (%) = 0.005353 (3.07622)
Comm time (%) = 0.003228 (1.85504)
Outpt time (%) = 0.017629 (10.1309)
Other time (%) = 0.028124 (16.1621)
Nlocal: 420 ave 420 max 420 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 107 ave 107 max 107 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 3642 ave 3642 max 3642 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 3642
Ave neighs/atom = 8.67143
Neighbor list builds = 11
Dangerous builds = 0
fix 4 all indent 1000.0 sphere 10 12.0 0 6.0
fix_modify 4 energy yes
minimize 1.0e-6 1000 1000
Memory usage per processor = 1.90811 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
186 0 -3.1042077 0 1.9876467 1.6726187 244.07233
190 0 -2.7684954 0 -1.1554028 4.8385981 243.82123
200 0 -2.7738026 0 -2.6431045 5.3693642 246.38337
210 0 -2.892911 0 -2.863976 4.4322106 250.63896
220 0 -2.9428319 0 -2.9275563 3.8976868 253.54966
230 0 -2.9566576 0 -2.9427828 3.7470914 255.96648
240 0 -2.9622154 0 -2.9537038 3.6488191 256.62718
250 0 -2.9685121 0 -2.9588966 3.5333392 257.75615
260 0 -2.9851957 0 -2.9793281 3.2459764 258.1143
270 0 -3.0137593 0 -3.0035449 2.8836141 257.01204
280 0 -3.0182039 0 -3.0121893 2.7594651 257.4611
290 0 -3.0271401 0 -3.0194953 2.4173885 260.04588
300 0 -3.0332671 0 -3.0255652 2.4243877 260.04588
310 0 -3.0346445 0 -3.0270706 2.4432531 258.57203
320 0 -3.0355796 0 -3.0277669 2.4110728 258.57203
330 0 -3.0359691 0 -3.0280778 2.3724675 258.57203
340 0 -3.0358963 0 -3.0281771 2.350355 258.57203
350 0 -3.0359324 0 -3.0282261 2.3336342 258.57203
Loop time of 0.364823 on 1 procs for 164 steps with 420 atoms
Minimization stats:
E initial, next-to-last, final = 1.98765 -3.02822 -3.02823
Gradient 2-norm init/final= 2323.65 0.605547
Gradient inf-norm init/final= 1037.31 0.149722
Iterations = 164
Force evaluations = 579
Pair time (%) = 0.254752 (69.8289)
Neigh time (%) = 0.012437 (3.40905)
Comm time (%) = 0.007036 (1.92861)
Outpt time (%) = 0.035757 (9.80119)
Other time (%) = 0.054841 (15.0322)
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: 3789 ave 3789 max 3789 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 3789
Ave neighs/atom = 9.02143
Neighbor list builds = 25
Dangerous builds = 0
fix 4 all indent 1000.0 sphere 10 11.4 0 6.0
fix_modify 4 energy yes
minimize 1.0e-6 1000 1000
Memory usage per processor = 1.90811 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
350 0 -3.0359324 0 6.9766773 2.3291833 259.06614
360 0 -2.335093 0 -1.5707757 8.8885568 259.07026
370 0 -2.5599881 0 -2.4347598 7.565773 259.34078
380 0 -2.7844216 0 -2.7584649 5.7681809 262.33347
390 0 -2.8656166 0 -2.8440742 4.9699456 263.34254
400 0 -2.9109956 0 -2.8923852 4.2490464 265.32325
410 0 -2.9467505 0 -2.9334194 3.7795578 267.03801
420 0 -2.9744267 0 -2.9577148 3.6538839 266.60412
430 0 -2.9926459 0 -2.9736415 3.4779579 267.0876
440 0 -2.9975444 0 -2.9801207 3.4033949 266.91222
450 0 -2.9996115 0 -2.9820253 3.3516145 267.52149
460 0 -2.99873 0 -2.9829304 3.3110697 267.52149
470 0 -2.9987502 0 -2.984601 3.1122612 268.31993
480 0 -3.0028144 0 -2.990299 2.7066551 271.25603
490 0 -3.0064815 0 -2.9941922 2.5269217 272.94586
500 0 -3.0096474 0 -2.9965356 2.3795554 274.42313
510 0 -3.0123415 0 -2.999981 2.2773683 275.06513
520 0 -3.0153983 0 -3.0059828 2.2054397 275.17639
530 0 -3.0265326 0 -3.0171295 2.0959919 276.89139
540 0 -3.0324549 0 -3.0227829 2.0207038 276.89139
550 0 -3.0338293 0 -3.0240046 1.9861902 277.47265
560 0 -3.0373141 0 -3.027647 1.8982732 278.61063
570 0 -3.0418824 0 -3.0325541 1.8690028 278.55645
580 0 -3.0429662 0 -3.0340728 1.8795056 278.36003
590 0 -3.0447406 0 -3.0359543 1.8652644 277.68832
600 0 -3.045522 0 -3.0368802 1.8599157 277.68832
610 0 -3.0461885 0 -3.0374215 1.8228959 277.68832
620 0 -3.0469853 0 -3.0377678 1.7959291 277.9626
630 0 -3.0480444 0 -3.038612 1.7335705 278.37443
631 0 -3.0484588 0 -3.0387787 1.724502 278.37443
Loop time of 0.627039 on 1 procs for 281 steps with 420 atoms
Minimization stats:
E initial, next-to-last, final = 6.97668 -3.03861 -3.03878
Gradient 2-norm init/final= 3559.61 6.9459
Gradient inf-norm init/final= 1438.88 2.75216
Iterations = 281
Force evaluations = 1000
Pair time (%) = 0.440883 (70.3119)
Neigh time (%) = 0.02191 (3.4942)
Comm time (%) = 0.012146 (1.93704)
Outpt time (%) = 0.060133 (9.58999)
Other time (%) = 0.091967 (14.6669)
Nlocal: 420 ave 420 max 420 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 115 ave 115 max 115 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 3702 ave 3702 max 3702 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 3702
Ave neighs/atom = 8.81429
Neighbor list builds = 43
Dangerous builds = 0
fix 4 all indent 1000.0 sphere 10 11.2 0 6.0
fix_modify 4 energy yes
minimize 1.0e-6 1000 1000
Memory usage per processor = 1.90811 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
631 0 -3.0484588 0 -2.604481 1.7235776 278.52373
640 0 -2.9643579 0 -2.928693 2.785548 278.5501
650 0 -2.9743774 0 -2.9520339 2.7702732 278.80038
660 0 -2.9814575 0 -2.9643711 2.777993 278.70742
670 0 -2.9873942 0 -2.9725414 2.8285795 277.74776
680 0 -2.9939115 0 -2.9787385 2.8153784 277.37112
690 0 -3.0030163 0 -2.9852712 2.7060285 277.07917
700 0 -3.0038477 0 -2.9869319 2.6884535 277.07917
710 0 -3.0038815 0 -2.9874213 2.6896219 277.07917
720 0 -3.0038761 0 -2.9875543 2.701217 277.07917
730 0 -3.003858 0 -2.9875861 2.7091036 277.07917
740 0 -3.00415 0 -2.987852 2.7243361 276.81523
750 0 -3.0041764 0 -2.9882589 2.7318353 276.72141
760 0 -3.0044009 0 -2.9883898 2.7254417 276.72141
770 0 -3.0045687 0 -2.9885435 2.7179258 276.72141
780 0 -3.00483 0 -2.988598 2.7038145 276.72141
784 0 -3.0048523 0 -2.9886088 2.7008904 276.72141
Loop time of 0.341197 on 1 procs for 153 steps with 420 atoms
Minimization stats:
E initial, next-to-last, final = -2.60448 -2.98861 -2.98861
Gradient 2-norm init/final= 419.523 0.776857
Gradient inf-norm init/final= 175.55 0.266814
Iterations = 153
Force evaluations = 523
Pair time (%) = 0.228625 (67.0067)
Neigh time (%) = 0.006238 (1.82827)
Comm time (%) = 0.006256 (1.83354)
Outpt time (%) = 0.050744 (14.8723)
Other time (%) = 0.049334 (14.4591)
Nlocal: 420 ave 420 max 420 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 115 ave 115 max 115 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 3810 ave 3810 max 3810 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 3810
Ave neighs/atom = 9.07143
Neighbor list builds = 12
Dangerous builds = 0
fix 4 all indent 1000.0 sphere 10 11.0 0 6.0
fix_modify 4 energy yes
minimize 1.0e-6 1000 1000
Memory usage per processor = 1.90811 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
784 0 -3.0048523 0 -2.4268246 2.7001678 276.79547
790 0 -2.8807915 0 -2.8212034 4.0892175 276.79878
800 0 -2.8950546 0 -2.8611291 4.082591 277.02332
810 0 -2.9005828 0 -2.8735631 4.0937007 277.23062
820 0 -2.9033388 0 -2.880864 4.0724241 277.48631
830 0 -2.9144679 0 -2.896527 3.8087147 281.95887
840 0 -2.9296668 0 -2.9129029 3.4437246 286.37863
850 0 -2.9523068 0 -2.9344645 2.7938894 290.46463
860 0 -2.9752409 0 -2.9623271 2.4497341 291.16741
870 0 -2.9878386 0 -2.9774613 2.3988152 288.45049
880 0 -3.0168937 0 -3.0094002 2.2534858 289.05328
890 0 -3.0298392 0 -3.0215958 2.118575 289.37008
900 0 -3.0361898 0 -3.0276031 2.0386889 289.68806
910 0 -3.0444205 0 -3.035322 1.8601706 291.35702
920 0 -3.0593366 0 -3.0505717 1.6181397 291.67077
930 0 -3.0654752 0 -3.0565939 1.571603 292.044
940 0 -3.0712476 0 -3.0620886 1.5718668 291.77651
950 0 -3.0727487 0 -3.0641228 1.5614938 291.98714
960 0 -3.0743601 0 -3.0655064 1.560509 292.20323
970 0 -3.0748867 0 -3.0659016 1.5496073 292.20323
980 0 -3.0752084 0 -3.0661516 1.5372769 292.25778
990 0 -3.0751243 0 -3.0662155 1.5394404 292.25778
991 0 -3.075136 0 -3.0662166 1.5393777 292.25778
Loop time of 0.470478 on 1 procs for 207 steps with 420 atoms
Minimization stats:
E initial, next-to-last, final = -2.42682 -3.06622 -3.06622
Gradient 2-norm init/final= 483.942 0.629476
Gradient inf-norm init/final= 212.858 0.27039
Iterations = 207
Force evaluations = 759
Pair time (%) = 0.325699 (69.2273)
Neigh time (%) = 0.01922 (4.08521)
Comm time (%) = 0.009439 (2.00626)
Outpt time (%) = 0.046274 (9.83553)
Other time (%) = 0.069846 (14.8458)
Nlocal: 420 ave 420 max 420 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 120 ave 120 max 120 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 3579 ave 3579 max 3579 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 3579
Ave neighs/atom = 8.52143
Neighbor list builds = 38
Dangerous builds = 0