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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5850 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
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171
examples/indent/log.indent.10Sep10.linux.1
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LAMMPS (10 Sep 2010)
# 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
# run with indenter
timestep 0.003
variable k equal 1000.0/xlat
variable y equal "13.0*ylat - step*dt*0.02*ylat"
fix 4 all indent $k sphere 10 v_y 0 5.0
fix 4 all indent 882.8492869 sphere 10 v_y 0 5.0
fix 5 all enforce2d
thermo 1000
thermo_modify temp new
dump 1 all atom 250 dump.indent
run 30000
Memory usage per processor = 1.681 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 0.2 -3.1727576 0 -3.0018052 -1.4364576 444.44898
1000 0.11974254 -3.0876892 0 -2.9853378 -0.037066341 440.70336
2000 0.12086797 -3.0886512 0 -2.9853378 -0.39890862 444.27124
3000 0.11671309 -3.0840074 0 -2.9842455 -0.34866631 442.86992
4000 0.12339115 -3.1000529 0 -2.9945828 -0.049706317 438.90862
5000 0.10860594 -3.0866045 0 -2.9937722 -0.47982999 443.91419
6000 0.11839788 -3.0929689 0 -2.9917669 -0.033460572 442.61903
7000 0.12194527 -3.0835584 0 -2.9793242 -0.13984271 443.27826
8000 0.11671309 -3.0862884 0 -2.9865265 0.073966694 441.62891
9000 0.12449823 -3.0880806 0 -2.9816643 0.286535 439.19731
10000 0.12475263 -3.0830722 0 -2.9764384 0.38108754 440.41873
11000 0.11198118 -3.0743549 0 -2.9786377 0.67596956 438.41816
12000 0.10823034 -3.0621355 0 -2.9696244 0.6649774 441.05346
13000 0.11942981 -3.0579575 0 -2.9558734 1.0886185 437.64369
14000 0.12310404 -3.051382 0 -2.9461573 0.8709419 445.45575
15000 0.11148461 -3.0402208 0 -2.944928 1.0042519 451.82353
16000 0.12322343 -3.0415521 0 -2.9362254 0.75832833 456.81935
17000 0.12311138 -3.0300343 0 -2.9248034 1.0485025 452.83229
18000 0.12062553 -3.0261658 0 -2.9230597 1.3986216 451.63454
19000 0.11959722 -3.01431 0 -2.9120828 1.3963118 457.84103
20000 0.1223325 -3.001585 0 -2.8970199 1.1239303 470.04007
21000 0.12083113 -3.0284422 0 -2.9251604 0.76695976 472.84172
22000 0.12468602 -3.0235245 0 -2.9169477 0.63519991 474.9289
23000 0.1121845 -3.033121 0 -2.93723 0.50655931 470.8489
24000 0.12205846 -3.0311794 0 -2.9268485 0.86936481 470.95605
25000 0.11671309 -3.0309847 0 -2.9312228 0.79942435 469.32518
26000 0.11557645 -3.0148577 0 -2.9160673 1.1178134 474.47516
27000 0.10570593 -3.0092032 0 -2.9188498 1.16049 472.48381
28000 0.11149859 -3.0023437 0 -2.907039 1.3034926 476.52895
29000 0.12150147 -2.9856999 0 -2.8818451 1.576077 476.13435
30000 0.11570444 -2.9624626 0 -2.8635628 1.5924214 479.30483
Loop time of 4.73645 on 1 procs for 30000 steps with 420 atoms
Pair time (%) = 3.33093 (70.3254)
Neigh time (%) = 0.0971651 (2.05143)
Comm time (%) = 0.0557587 (1.17723)
Outpt time (%) = 0.330229 (6.97208)
Other time (%) = 0.922369 (19.4739)
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: 3711 ave 3711 max 3711 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 3711
Ave neighs/atom = 8.83571
Neighbor list builds = 621
Dangerous builds = 0
# run without indenter
unfix 4
run 30000
Memory usage per processor = 1.68109 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
30000 0.11570444 -2.9624626 0 -2.8635628 1.5928299 479.18192
31000 0.11127312 -3.0236091 0 -2.928497 -0.42641663 488.03115
32000 0.11671309 -3.0403133 0 -2.9405514 -0.61477383 482.6357
33000 0.1064338 -3.0543214 0 -2.9633459 0.05053527 477.25528
34000 0.11379897 -3.0605823 0 -2.9633112 -0.35440488 480.63527
35000 0.11347154 -3.0266072 0 -2.929616 -0.63550997 492.44164
36000 0.11559268 -3.0426571 0 -2.9438529 0.10866887 480.22106
37000 0.11536103 -3.0427298 0 -2.9441236 -0.22501835 487.22831
38000 0.11408836 -3.0413739 0 -2.9438555 -0.43474089 483.01876
39000 0.12197337 -3.0486194 0 -2.9443612 0.00099966915 482.72141
40000 0.10928369 -3.037574 0 -2.9441625 -0.16523601 481.54733
41000 0.11891319 -3.0458468 0 -2.9442043 -0.41056942 485.92683
42000 0.11869627 -3.0456605 0 -2.9442035 -0.039105165 481.87338
43000 0.12196802 -3.0483028 0 -2.9440492 -0.36036 485.66289
44000 0.11136469 -3.0393148 0 -2.9441245 -0.45635454 484.16586
45000 0.1143683 -3.0421148 0 -2.9443571 -0.060706621 486.97264
46000 0.1066384 -3.035115 0 -2.9439646 -0.25781902 481.22702
47000 0.11688473 -3.0440763 0 -2.9441677 -0.28936877 481.73579
48000 0.11710026 -3.0545023 0 -2.9544095 -0.039191015 480.77901
49000 0.11164285 -3.0497188 0 -2.9542907 -0.16529304 481.95614
50000 0.11585744 -3.0417673 0 -2.9427368 -0.23962959 483.62182
51000 0.12149422 -3.0465877 0 -2.942739 -0.20755029 481.20963
52000 0.11812513 -3.0435892 0 -2.9426203 -0.32437686 485.36167
53000 0.1124516 -3.03874 0 -2.9426207 -0.23019183 484.21046
54000 0.1144055 -3.040525 0 -2.9427355 -0.16004524 483.89709
55000 0.11932966 -3.0447354 0 -2.9427369 -0.30835161 484.4687
56000 0.1217659 -3.0468199 0 -2.942739 -0.23163285 482.61402
57000 0.11522266 -3.0516101 0 -2.9531222 -0.17640213 484.37016
58000 0.11424257 -3.0506964 0 -2.9530462 -0.24886576 481.40236
59000 0.11626176 -3.0423269 0 -2.9429508 -0.3377255 484.34589
60000 0.11322673 -3.0398445 0 -2.9430626 -0.0027517474 481.19045
Loop time of 4.01503 on 1 procs for 30000 steps with 420 atoms
Pair time (%) = 3.30747 (82.3772)
Neigh time (%) = 0.0968213 (2.41147)
Comm time (%) = 0.0571809 (1.42417)
Outpt time (%) = 0.078373 (1.95199)
Other time (%) = 0.475187 (11.8352)
Nlocal: 420 ave 420 max 420 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 108 ave 108 max 108 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 3581 ave 3581 max 3581 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 3581
Ave neighs/atom = 8.52619
Neighbor list builds = 627
Dangerous builds = 0

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LAMMPS (10 Sep 2010)
# 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
# run with indenter
timestep 0.003
variable k equal 1000.0/xlat
variable y equal "13.0*ylat - step*dt*0.02*ylat"
fix 4 all indent $k sphere 10 v_y 0 5.0
fix 4 all indent 882.8492869 sphere 10 v_y 0 5.0
fix 5 all enforce2d
thermo 1000
thermo_modify temp new
dump 1 all atom 250 dump.indent
run 30000
Memory usage per processor = 1.67582 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 0.2 -3.1727576 0 -3.0018052 -1.4364576 444.44898
1000 0.11573595 -3.0964873 0 -2.9975606 -0.20452577 441.75296
2000 0.11519605 -3.0960246 0 -2.9975594 -0.38140765 442.24623
3000 0.11367906 -3.0839597 0 -2.9867912 -0.42587846 444.50683
4000 0.11618844 -3.0860897 0 -2.9867762 -0.041588892 439.76178
5000 0.11327789 -3.0848614 0 -2.9880358 -0.48908114 446.10767
6000 0.12058424 -3.0869438 0 -2.983873 0.011479332 440.48452
7000 0.11772522 -3.0833477 0 -2.9827207 -0.090395475 442.48351
8000 0.12533514 -3.0970033 0 -2.9898715 0.13265726 441.15042
9000 0.1198683 -3.0867062 0 -2.9842473 0.340532 439.38624
10000 0.12234014 -3.0835007 0 -2.9789291 0.28405153 441.85872
11000 0.11082436 -3.0754796 0 -2.9807511 0.62206175 441.23576
12000 0.10842719 -3.0646379 0 -2.9719584 0.65396032 442.56232
13000 0.11686417 -3.0600388 0 -2.9601477 1.0043055 438.41699
14000 0.12557378 -3.0570017 0 -2.949666 0.85725525 442.01753
15000 0.11934084 -3.0498848 0 -2.9478768 1.039414 451.6596
16000 0.12576913 -3.045218 0 -2.9377154 1.3482054 441.18584
17000 0.11546547 -3.0348364 0 -2.9361409 1.6321324 439.40029
18000 0.12148737 -3.0221156 0 -2.9182728 1.6092057 449.17017
19000 0.11883764 -3.0036776 0 -2.9020997 1.5204069 447.04095
20000 0.1116568 -3.0038165 0 -2.9083766 1.4080056 461.66692
21000 0.11344555 -2.9898881 0 -2.8929192 1.134675 473.88035
22000 0.11948255 -3.0240618 0 -2.9219327 0.8071654 473.3811
23000 0.1167118 -3.012886 0 -2.9131252 1.1366688 470.07014
24000 0.1139144 -3.0145927 0 -2.9172231 0.75037492 475.10421
25000 0.11524573 -3.0017351 0 -2.9032274 1.056555 470.50461
26000 0.11964798 -3.0134647 0 -2.9111942 1.4494695 466.24739
27000 0.12346176 -3.0083111 0 -2.9027807 1.5494444 469.95245
28000 0.12260647 -2.9956772 0 -2.8908779 1.7319832 470.55197
29000 0.12231691 -2.9866104 0 -2.8820586 1.9114487 468.06771
30000 0.1134125 -2.9719856 0 -2.8750449 1.735366 474.78395
Loop time of 2.07054 on 4 procs for 30000 steps with 420 atoms
Pair time (%) = 0.836551 (40.4026)
Neigh time (%) = 0.0248378 (1.19958)
Comm time (%) = 0.716044 (34.5825)
Outpt time (%) = 0.0588335 (2.84146)
Other time (%) = 0.434271 (20.9738)
Nlocal: 105 ave 116 max 91 min
Histogram: 1 0 0 1 0 0 0 0 1 1
Nghost: 94 ave 100 max 86 min
Histogram: 1 0 0 1 0 0 0 0 0 2
Neighs: 925.75 ave 1100 max 749 min
Histogram: 1 1 0 0 0 0 0 0 1 1
Total # of neighbors = 3703
Ave neighs/atom = 8.81667
Neighbor list builds = 611
Dangerous builds = 0
# run without indenter
unfix 4
run 30000
Memory usage per processor = 1.67614 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
30000 0.1134125 -2.9719856 0 -2.8750449 1.7378746 474.09862
31000 0.11671309 -3.0217195 0 -2.9219576 -0.50572599 490.27459
32000 0.11261625 -2.9897143 0 -2.8934542 -0.70997911 493.98951
33000 0.11498233 -3.0201655 0 -2.921883 0.38808051 478.58058
34000 0.11444975 -3.0198659 0 -2.9220386 0.14411722 480.00811
35000 0.11671309 -3.0101633 0 -2.9104013 -0.31038903 489.29194
36000 0.11832748 -3.033948 0 -2.9328062 0.28268025 485.97741
37000 0.12386678 -3.0497535 0 -2.9438769 -0.096409691 481.17214
38000 0.10970544 -3.0368866 0 -2.9431146 -0.57192593 488.84185
39000 0.11752117 -3.0438396 0 -2.9433869 -0.13110937 481.57511
40000 0.1278535 -3.0527156 0 -2.9434313 -0.020633536 480.95061
41000 0.11847117 -3.0444569 0 -2.9431922 -0.32009068 483.3596
42000 0.10998018 -3.0371983 0 -2.9431914 -0.11913829 485.08859
43000 0.12322652 -3.0486827 0 -2.9433534 -0.018180953 480.95501
44000 0.1165669 -3.0437041 0 -2.9440672 -0.22685911 483.00453
45000 0.12003564 -3.046557 0 -2.9439551 -0.24287632 485.55689
46000 0.11627326 -3.0433775 0 -2.9439916 0.0072953137 481.95676
47000 0.12002477 -3.0467416 0 -2.944149 -0.33751499 484.3466
48000 0.11111324 -3.0390436 0 -2.9440683 -0.077328891 479.23853
49000 0.12033918 -3.0470467 0 -2.9441854 -0.092900033 482.77182
50000 0.12148513 -3.0361756 0 -2.9323348 -0.29588104 483.00856
51000 0.11671309 -3.044055 0 -2.9442931 -0.15159 481.04897
52000 0.12315525 -3.0496811 0 -2.9444127 -0.18861076 484.19046
53000 0.11997084 -3.0468807 0 -2.9443342 -0.28251306 484.17158
54000 0.1213341 -3.0480047 0 -2.9442929 -0.35292761 488.50849
55000 0.11788218 -3.045133 0 -2.9443718 -0.18025658 482.13662
56000 0.12296487 -3.049555 0 -2.9444493 -0.139658 483.25481
57000 0.11729933 -3.0447115 0 -2.9444485 -0.24740079 482.47832
58000 0.11901212 -3.0460985 0 -2.9443714 -0.2523838 484.38143
59000 0.11452134 -3.0424137 0 -2.9445252 -0.13008427 481.35053
60000 0.1121022 -3.0402301 0 -2.9444094 -0.21943641 488.19161
Loop time of 2.06481 on 4 procs for 30000 steps with 420 atoms
Pair time (%) = 0.829374 (40.1672)
Neigh time (%) = 0.0256568 (1.24257)
Comm time (%) = 0.748487 (36.2497)
Outpt time (%) = 0.173165 (8.38651)
Other time (%) = 0.288124 (13.954)
Nlocal: 105 ave 115 max 90 min
Histogram: 1 0 0 0 1 0 0 0 0 2
Nghost: 91.25 ave 98 max 83 min
Histogram: 1 0 1 0 0 0 0 0 0 2
Neighs: 895.25 ave 1042 max 713 min
Histogram: 1 0 1 0 0 0 0 0 0 2
Total # of neighbors = 3581
Ave neighs/atom = 8.52619
Neighbor list builds = 633
Dangerous builds = 0

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examples/indent/log.indent.min.10Sep10.linux.1
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LAMMPS (10 Sep 2010)
# 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 1.0e-6 1000 1000
Memory usage per processor = 2.36765 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 0 -3.1727576 0 -3.1727576 -1.5980059 444.44898
10 0 -3.1801584 0 -3.1801584 -1.3058039 441.04528
20 0 -3.1831474 0 -3.1831474 -1.2345239 438.53563
30 0 -3.1861452 0 -3.1861452 -1.0910037 438.78112
40 0 -3.1901049 0 -3.1901049 -0.84865219 435.53833
50 0 -3.1904808 0 -3.1904808 -0.81510177 435.53833
60 0 -3.1906458 0 -3.1906458 -0.78391531 435.53833
70 0 -3.190782 0 -3.190782 -0.75177925 435.53833
74 0 -3.1908431 0 -3.1908431 -0.73891705 435.53833
Loop time of 0.08851 on 1 procs for 74 steps with 420 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-3.17275755126 -3.19084058073 -3.19084306284
Force two-norm initial, final = 6.74302 0.560627
Force max component initial, final = 1.46877 0.0659033
Final line search alpha, max atom move = 0.00643442 0.00042405
Iterations, force evaluations = 74 411
Pair time (%) = 0.0750117 (84.7494)
Neigh time (%) = 0.000611782 (0.691201)
Comm time (%) = 0.000665665 (0.752078)
Outpt time (%) = 0.00537729 (6.07535)
Other time (%) = 0.00684357 (7.73197)
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 = 4
Dangerous builds = 0
variable k equal 5000.0/xlat
variable k1 equal 1000.0/xlat
fix 4 all indent $k sphere 10 13.0 0 6.0
fix 4 all indent 4414.246435 sphere 10 13.0 0 6.0
fix_modify 4 energy yes
minimize 1.0e-6 1.0e-6 1000 1000
Memory usage per processor = 2.36765 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
74 0 -3.1908431 0 -2.0624129 -0.73821499 435.95254
80 0 -3.1521235 0 -3.1418193 -0.2610823 435.95258
90 0 -3.172501 0 -3.1715058 -0.36505563 436.10565
100 0 -3.1770944 0 -3.1759303 -0.36789247 436.07336
110 0 -3.179003 0 -3.1778726 -0.34166118 435.98826
120 0 -3.1801576 0 -3.1792109 -0.29566094 435.68693
130 0 -3.1806637 0 -3.1798826 -0.25109465 435.29031
140 0 -3.1811622 0 -3.180374 -0.18867263 434.93784
150 0 -3.1811721 0 -3.1804507 -0.17763419 433.08677
156 0 -3.1811921 0 -3.1804771 -0.17272768 433.95891
Loop time of 0.0996101 on 1 procs for 82 steps with 420 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2.06241291014 -3.18047400548 -3.18047707458
Force two-norm initial, final = 1731.02 0.522006
Force max component initial, final = 1265.65 0.163418
Final line search alpha, max atom move = 0.00298294 0.000487467
Iterations, force evaluations = 82 418
Pair time (%) = 0.0759575 (76.2549)
Neigh time (%) = 0.00372696 (3.74155)
Comm time (%) = 0.00084877 (0.852093)
Outpt time (%) = 0.00620508 (6.22937)
Other time (%) = 0.0128717 (12.9221)
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: 3590 ave 3590 max 3590 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 3590
Ave neighs/atom = 8.54762
Neighbor list builds = 24
Dangerous builds = 0
fix 4 all indent ${k1} sphere 10 12.5 0 6.0
fix 4 all indent 882.8492869 sphere 10 12.5 0 6.0
fix_modify 4 energy yes
minimize 1.0e-6 1.0e-6 1000 1000
Memory usage per processor = 2.36765 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
156 0 -3.1811921 0 -0.18185886 -0.17245392 434.6478
160 0 -3.0132059 0 -2.1460246 1.2550302 434.64724
170 0 -3.0137792 0 -2.9636783 1.6528322 434.64063
180 0 -3.0743259 0 -3.0588429 1.3080533 434.60386
190 0 -3.0950888 0 -3.0847726 1.180783 434.74413
200 0 -3.1004681 0 -3.0919512 1.1557783 434.83863
210 0 -3.1023546 0 -3.0946252 1.2001339 432.54115
220 0 -3.1026809 0 -3.0951731 1.2181969 432.54115
230 0 -3.1038605 0 -3.0963027 1.2945176 431.63227
240 0 -3.1039956 0 -3.0965499 1.310294 431.25237
250 0 -3.1041599 0 -3.0968021 1.3296476 432.71979
251 0 -3.1041297 0 -3.0968045 1.3346958 431.22872
Loop time of 0.107547 on 1 procs for 95 steps with 420 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-0.181858864004 -3.09680212193 -3.09680447766
Force two-norm initial, final = 1765.16 0.902559
Force max component initial, final = 924.657 0.24895
Final line search alpha, max atom move = 0.00129143 0.0003215
Iterations, force evaluations = 95 443
Pair time (%) = 0.0808949 (75.2184)
Neigh time (%) = 0.00412488 (3.83543)
Comm time (%) = 0.000928164 (0.863032)
Outpt time (%) = 0.00780916 (7.26118)
Other time (%) = 0.0137897 (12.822)
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: 3652 ave 3652 max 3652 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 3652
Ave neighs/atom = 8.69524
Neighbor list builds = 26
Dangerous builds = 0
fix 4 all indent ${k1} sphere 10 12.0 0 6.0
fix 4 all indent 882.8492869 sphere 10 12.0 0 6.0
fix_modify 4 energy yes
minimize 1.0e-6 1.0e-6 1000 1000
Memory usage per processor = 2.36765 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
251 0 -3.1041297 0 2.0179509 1.3331076 431.74246
260 0 -2.4519149 0 -2.2477274 6.6083811 432.289
270 0 -2.8311972 0 -2.7410091 4.0667972 439.44435
280 0 -2.9064388 0 -2.8740571 3.5711821 443.61256
290 0 -2.9442479 0 -2.9277565 3.2265202 448.51793
300 0 -2.9590906 0 -2.9459633 3.1004821 452.45083
310 0 -2.9633194 0 -2.9509764 3.0506152 453.58916
320 0 -2.9656103 0 -2.9548573 3.0261904 453.95834
328 0 -2.9669235 0 -2.9563046 3.008729 453.95834
Loop time of 0.067687 on 1 procs for 77 steps with 420 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
2.0179508962 -2.95630432347 -2.95630458026
Force two-norm initial, final = 2330.77 8.17726
Force max component initial, final = 1037.35 1.89183
Final line search alpha, max atom move = 1.61036e-06 3.04651e-06
Iterations, force evaluations = 77 268
Pair time (%) = 0.0499434 (73.7858)
Neigh time (%) = 0.00274634 (4.05741)
Comm time (%) = 0.000567198 (0.837971)
Outpt time (%) = 0.00540233 (7.98133)
Other time (%) = 0.00902772 (13.3374)
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: 3865 ave 3865 max 3865 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 3865
Ave neighs/atom = 9.20238
Neighbor list builds = 17
Dangerous builds = 0
fix 4 all indent ${k1} sphere 10 11.4 0 6.0
fix 4 all indent 882.8492869 sphere 10 11.4 0 6.0
fix_modify 4 energy yes
minimize 1.0e-6 1.0e-6 1000 1000
Memory usage per processor = 2.36765 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
328 0 -2.9669235 0 7.5568154 3.0093541 453.86405
330 0 -2.7876408 0 4.0929345 4.3904808 453.51058
340 0 -2.2554147 0 -1.8086972 8.9255431 452.26883
350 0 -2.5599367 0 -2.4765088 7.0889392 454.95321
360 0 -2.708787 0 -2.6627879 6.0591926 454.89369
370 0 -2.751066 0 -2.7115599 5.7322256 455.39303
380 0 -2.7670072 0 -2.732598 5.5174796 457.45078
390 0 -2.7837505 0 -2.7575583 5.287488 460.89613
400 0 -2.8496447 0 -2.8327475 4.6744698 465.68651
410 0 -2.8950235 0 -2.8846868 4.3330565 466.43586
420 0 -2.931656 0 -2.9211571 4.012274 467.72774
430 0 -2.9439208 0 -2.9333319 3.879408 468.74511
440 0 -2.9490042 0 -2.9392223 3.7981242 469.94173
450 0 -2.9671462 0 -2.9593828 3.5669612 473.90143
460 0 -2.9790249 0 -2.9714639 3.4729198 475.09937
470 0 -2.9841414 0 -2.9765515 3.4091179 476.63384
480 0 -2.9908553 0 -2.9840059 3.3524674 477.60218
490 0 -2.9932915 0 -2.9866901 3.2209929 480.5305
500 0 -2.9943854 0 -2.9875383 3.1955071 480.5305
510 0 -2.9952148 0 -2.9880037 3.1698354 480.5305
517 0 -2.9952859 0 -2.9880707 3.1663812 480.5305
Loop time of 0.175584 on 1 procs for 189 steps with 420 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
7.55681544322 -2.98806903 -2.98807070853
Force two-norm initial, final = 3597.73 1.65251
Force max component initial, final = 1510.6 0.260453
Final line search alpha, max atom move = 0.000217837 5.67363e-05
Iterations, force evaluations = 189 705
Pair time (%) = 0.1315 (74.8932)
Neigh time (%) = 0.00573158 (3.2643)
Comm time (%) = 0.00148678 (0.846761)
Outpt time (%) = 0.0146434 (8.33984)
Other time (%) = 0.0222218 (12.6559)
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: 3735 ave 3735 max 3735 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 3735
Ave neighs/atom = 8.89286
Neighbor list builds = 35
Dangerous builds = 0
fix 4 all indent ${k1} sphere 10 11.2 0 6.0
fix 4 all indent 882.8492869 sphere 10 11.2 0 6.0
fix_modify 4 energy yes
minimize 1.0e-6 1.0e-6 1000 1000
Memory usage per processor = 2.36773 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
517 0 -2.9952859 0 -2.4853146 3.1725652 479.59385
520 0 -2.9198 0 -2.7938547 3.8651798 479.59991
530 0 -2.914821 0 -2.8819122 4.0567315 479.50228
540 0 -2.9117576 0 -2.8945547 4.1585549 479.05261
550 0 -2.9145342 0 -2.8968377 4.1285617 479.54524
560 0 -2.9216524 0 -2.9064011 4.094412 479.31375
570 0 -2.932897 0 -2.9173028 4.0230624 479.29658
580 0 -2.9354268 0 -2.920867 4.0170383 478.94399
590 0 -2.937095 0 -2.9221659 4.0054303 479.27795
600 0 -2.9380766 0 -2.923016 4.001867 479.8173
610 0 -2.9388105 0 -2.9239198 4.0019078 480.98557
620 0 -2.9388078 0 -2.9241639 3.9989421 481.07316
630 0 -2.9389523 0 -2.9243365 4.0118887 479.60846
640 0 -2.9389486 0 -2.9244942 3.9965251 481.89847
647 0 -2.9390355 0 -2.9245617 4.0040398 480.57245
Loop time of 0.170404 on 1 procs for 130 steps with 420 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2.48531461147 -2.92455912822 -2.92456171264
Force two-norm initial, final = 487.558 0.783854
Force max component initial, final = 232.369 0.142477
Final line search alpha, max atom move = 0.000879757 0.000125345
Iterations, force evaluations = 130 703
Pair time (%) = 0.13113 (76.9525)
Neigh time (%) = 0.00660443 (3.87575)
Comm time (%) = 0.00152278 (0.893628)
Outpt time (%) = 0.0100021 (5.86965)
Other time (%) = 0.0211446 (12.4085)
Nlocal: 420 ave 420 max 420 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 114 ave 114 max 114 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 3922 ave 3922 max 3922 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 3922
Ave neighs/atom = 9.3381
Neighbor list builds = 41
Dangerous builds = 0
fix 4 all indent ${k1} sphere 10 11.0 0 6.0
fix 4 all indent 882.8492869 sphere 10 11.0 0 6.0
fix_modify 4 energy yes
minimize 1.0e-6 1.0e-6 1000 1000
Memory usage per processor = 2.36773 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
647 0 -2.9390355 0 -2.2881675 4.004627 480.50198
650 0 -2.8179859 0 -2.6482515 5.0256592 480.50335
660 0 -2.816781 0 -2.7646371 5.2249994 480.47728
670 0 -2.8136395 0 -2.7841907 5.3222105 479.85834
680 0 -2.8198172 0 -2.790435 5.2808396 480.19766
690 0 -2.8223412 0 -2.7932491 5.3024888 478.66784
700 0 -2.822621 0 -2.7942434 5.296465 479.60866
710 0 -2.8227778 0 -2.7959249 5.3042755 479.89149
720 0 -2.8247184 0 -2.8014216 5.2239378 485.98615
730 0 -2.8282652 0 -2.8044889 5.1538112 487.69349
740 0 -2.8300796 0 -2.8088105 5.0797415 490.56397
750 0 -2.8330076 0 -2.8115118 5.0273392 490.56397
760 0 -2.8428407 0 -2.8208753 4.8380767 496.43781
770 0 -2.8532495 0 -2.8317146 4.7355181 498.18312
780 0 -2.8577608 0 -2.8359443 4.6826343 499.33933
790 0 -2.8613609 0 -2.8396361 4.6517266 497.55084
800 0 -2.8652079 0 -2.8432245 4.5853809 499.07467
810 0 -2.87249 0 -2.849878 4.5097768 498.3913
820 0 -2.8761105 0 -2.8534683 4.4503024 498.27677
830 0 -2.8779811 0 -2.8560281 4.425496 498.32955
840 0 -2.8817086 0 -2.8605554 4.3476382 499.26253
850 0 -2.8846306 0 -2.8640867 4.2891586 499.70114
860 0 -2.8891911 0 -2.8698441 4.2003836 499.39278
866 0 -2.8894083 0 -2.870152 4.2061476 498.42046
Loop time of 0.239002 on 1 procs for 219 steps with 420 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2.28816747895 -2.87014946015 -2.87015196056
Force two-norm initial, final = 540.634 3.99773
Force max component initial, final = 239.896 0.750875
Final line search alpha, max atom move = 6.43213e-05 4.82973e-05
Iterations, force evaluations = 219 962
Pair time (%) = 0.18252 (76.3676)
Neigh time (%) = 0.00808811 (3.38412)
Comm time (%) = 0.00205112 (0.8582)
Outpt time (%) = 0.0168808 (7.06302)
Other time (%) = 0.0294619 (12.327)
Nlocal: 420 ave 420 max 420 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 112 ave 112 max 112 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 3989 ave 3989 max 3989 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 3989
Ave neighs/atom = 9.49762
Neighbor list builds = 49
Dangerous builds = 0

379
examples/indent/log.indent.min.10Sep10.linux.4
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@ -1,379 +0,0 @@
LAMMPS (10 Sep 2010)
# 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 1.0e-6 1000 1000
Memory usage per processor = 2.36247 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 0 -3.1727576 0 -3.1727576 -1.5980059 444.44898
10 0 -3.1801584 0 -3.1801584 -1.3058039 441.04528
20 0 -3.1831474 0 -3.1831474 -1.2345239 438.53563
30 0 -3.1861452 0 -3.1861452 -1.0910037 438.78112
40 0 -3.1901049 0 -3.1901049 -0.84865219 435.53833
50 0 -3.1904808 0 -3.1904808 -0.81510177 435.53833
60 0 -3.1906458 0 -3.1906458 -0.78391528 435.53833
70 0 -3.190782 0 -3.190782 -0.75177926 435.53833
74 0 -3.1908431 0 -3.1908431 -0.73891675 435.53833
Loop time of 0.0386063 on 4 procs for 74 steps with 420 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-3.17275755126 -3.19084058192 -3.19084306553
Force two-norm initial, final = 6.74302 0.560405
Force max component initial, final = 1.46877 0.0658777
Final line search alpha, max atom move = 0.00643452 0.000423891
Iterations, force evaluations = 74 411
Pair time (%) = 0.0187579 (48.5876)
Neigh time (%) = 0.000164986 (0.427354)
Comm time (%) = 0.00815219 (21.1162)
Outpt time (%) = 0.00559402 (14.4899)
Other time (%) = 0.00593722 (15.3789)
Nlocal: 105 ave 110 max 99 min
Histogram: 1 1 0 0 0 0 0 0 0 2
Nghost: 84 ave 90 max 79 min
Histogram: 2 0 0 0 0 0 0 0 1 1
Neighs: 895 ave 909 max 887 min
Histogram: 1 1 1 0 0 0 0 0 0 1
Total # of neighbors = 3580
Ave neighs/atom = 8.52381
Neighbor list builds = 4
Dangerous builds = 0
variable k equal 5000.0/xlat
variable k1 equal 1000.0/xlat
fix 4 all indent $k sphere 10 13.0 0 6.0
fix 4 all indent 4414.246435 sphere 10 13.0 0 6.0
fix_modify 4 energy yes
minimize 1.0e-6 1.0e-6 1000 1000
Memory usage per processor = 2.36247 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
74 0 -3.1908431 0 -2.0624137 -0.73821469 435.95253
80 0 -3.1521235 0 -3.1418193 -0.261082 435.95257
90 0 -3.1725009 0 -3.1715057 -0.36505507 436.10564
100 0 -3.1770919 0 -3.1759284 -0.36787366 436.0732
110 0 -3.1795983 0 -3.1785044 -0.32332683 435.97859
120 0 -3.180806 0 -3.1800339 -0.20962981 435.13284
130 0 -3.1810339 0 -3.1803164 -0.19436655 434.96509
140 0 -3.1811242 0 -3.1804145 -0.1823656 433.48453
150 0 -3.1812451 0 -3.1805047 -0.16049814 432.87389
154 0 -3.1812423 0 -3.1805491 -0.15211702 432.87389
Loop time of 0.0439953 on 4 procs for 80 steps with 420 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2.06241374146 -3.18054712963 -3.18054912974
Force two-norm initial, final = 1731.02 0.603655
Force max component initial, final = 1265.65 0.194416
Final line search alpha, max atom move = 0.00540441 0.0010507
Iterations, force evaluations = 80 406
Pair time (%) = 0.0185222 (42.1004)
Neigh time (%) = 0.000819325 (1.8623)
Comm time (%) = 0.00966871 (21.9767)
Outpt time (%) = 0.00641829 (14.5886)
Other time (%) = 0.0085668 (19.4721)
Nlocal: 105 ave 111 max 100 min
Histogram: 2 0 0 0 0 0 0 0 1 1
Nghost: 85.5 ave 89 max 81 min
Histogram: 1 0 1 0 0 0 0 0 0 2
Neighs: 897.5 ave 1001 max 804 min
Histogram: 2 0 0 0 0 0 0 0 1 1
Total # of neighbors = 3590
Ave neighs/atom = 8.54762
Neighbor list builds = 20
Dangerous builds = 0
fix 4 all indent ${k1} sphere 10 12.5 0 6.0
fix 4 all indent 882.8492869 sphere 10 12.5 0 6.0
fix_modify 4 energy yes
minimize 1.0e-6 1.0e-6 1000 1000
Memory usage per processor = 2.36251 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
154 0 -3.1812423 0 -0.19846921 -0.15159029 434.378
160 0 -2.9587626 0 -2.5389232 1.7767479 434.37743
170 0 -3.0234014 0 -2.994039 1.6447519 434.36678
180 0 -3.0796519 0 -3.0631136 1.2885477 434.3441
190 0 -3.0942895 0 -3.0828558 1.2001972 434.53434
200 0 -3.1004103 0 -3.0919048 1.1644668 434.96021
210 0 -3.1018559 0 -3.0939737 1.1821125 432.91523
220 0 -3.1031993 0 -3.0959548 1.2692205 432.35082
230 0 -3.1038581 0 -3.0964047 1.2903845 431.99861
240 0 -3.1040414 0 -3.0967671 1.3400158 431.31375
250 0 -3.1041911 0 -3.0968745 1.3470137 430.97789
260 0 -3.1041223 0 -3.0970712 1.386564 430.92355
262 0 -3.1041329 0 -3.0970762 1.3846332 431.51763
Loop time of 0.0577107 on 4 procs for 108 steps with 420 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-0.198469207811 -3.09707484463 -3.09707619592
Force two-norm initial, final = 1759.88 0.734387
Force max component initial, final = 924.476 0.262782
Final line search alpha, max atom move = 0.00390625 0.00102649
Iterations, force evaluations = 108 532
Pair time (%) = 0.0243401 (42.176)
Neigh time (%) = 0.00120908 (2.09507)
Comm time (%) = 0.0123401 (21.3827)
Outpt time (%) = 0.00885832 (15.3495)
Other time (%) = 0.0109631 (18.9966)
Nlocal: 105 ave 111 max 100 min
Histogram: 2 0 0 0 0 0 0 0 1 1
Nghost: 94 ave 96 max 93 min
Histogram: 2 0 0 1 0 0 0 0 0 1
Neighs: 916.25 ave 1004 max 830 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Total # of neighbors = 3665
Ave neighs/atom = 8.72619
Neighbor list builds = 29
Dangerous builds = 0
fix 4 all indent ${k1} sphere 10 12.0 0 6.0
fix 4 all indent 882.8492869 sphere 10 12.0 0 6.0
fix_modify 4 energy yes
minimize 1.0e-6 1.0e-6 1000 1000
Memory usage per processor = 2.36255 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
262 0 -3.1041329 0 1.9882182 1.3862425 431.01668
270 0 -2.5008708 0 -2.1274702 6.2192521 431.43485
280 0 -2.8266381 0 -2.7256392 4.1305111 439.06864
290 0 -2.8948399 0 -2.8501454 3.6910353 442.62509
300 0 -2.9370293 0 -2.9162661 3.3306144 447.16569
310 0 -2.9581655 0 -2.9440078 3.1533891 450.48484
320 0 -2.9634122 0 -2.950379 3.1003819 452.48876
330 0 -2.9673602 0 -2.9574433 2.9726812 457.22624
340 0 -2.9713345 0 -2.9621124 2.9040639 457.22624
350 0 -2.9861765 0 -2.9769147 2.6936716 458.29899
360 0 -3.0073392 0 -2.9985921 2.3803852 464.10283
370 0 -3.0466409 0 -3.0398575 1.7948406 466.90897
380 0 -3.0758597 0 -3.0700028 1.5090443 467.56199
390 0 -3.093661 0 -3.0898261 1.3095249 470.06302
400 0 -3.1036401 0 -3.1004924 1.2216848 469.7629
410 0 -3.1132635 0 -3.1105323 1.0773999 469.945
418 0 -3.1149693 0 -3.1123334 1.0362325 472.71946
Loop time of 0.0628257 on 4 procs for 156 steps with 420 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
1.98821816295 -3.11233083453 -3.11233344792
Force two-norm initial, final = 2323.34 6.44773
Force max component initial, final = 1036.14 3.71983
Final line search alpha, max atom move = 2.56426e-05 9.5386e-05
Iterations, force evaluations = 156 527
Pair time (%) = 0.0243189 (38.7086)
Neigh time (%) = 0.00161684 (2.57353)
Comm time (%) = 0.0132564 (21.1002)
Outpt time (%) = 0.0119748 (19.0603)
Other time (%) = 0.0116588 (18.5574)
Nlocal: 105 ave 119 max 88 min
Histogram: 1 1 0 0 0 0 0 0 0 2
Nghost: 89 ave 94 max 81 min
Histogram: 1 0 0 0 1 0 0 0 0 2
Neighs: 901.25 ave 1077 max 709 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Total # of neighbors = 3605
Ave neighs/atom = 8.58333
Neighbor list builds = 38
Dangerous builds = 0
fix 4 all indent ${k1} sphere 10 11.4 0 6.0
fix 4 all indent 882.8492869 sphere 10 11.4 0 6.0
fix_modify 4 energy yes
minimize 1.0e-6 1.0e-6 1000 1000
Memory usage per processor = 2.36293 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
418 0 -3.1149693 0 3.9695775 1.0398804 471.06117
420 0 -3.0639124 0 1.5556717 1.5540598 470.92114
430 0 -2.7329444 0 -2.4617667 4.5830122 470.34088
440 0 -2.8674448 0 -2.7961604 3.8042496 473.94741
450 0 -2.9194372 0 -2.8988557 3.452036 479.04769
460 0 -2.9540818 0 -2.9365384 3.0756579 483.80479
470 0 -2.966952 0 -2.9520341 2.898389 487.89422
480 0 -2.9765545 0 -2.964481 2.6876987 489.82166
490 0 -2.9800876 0 -2.970126 2.6458351 491.68343
500 0 -2.9870857 0 -2.9778018 2.5301258 493.51842
510 0 -3.0037082 0 -2.9957281 2.3017972 495.1069
520 0 -3.0447086 0 -3.0397584 1.911385 496.66926
530 0 -3.0523184 0 -3.0470425 1.8129976 496.40855
540 0 -3.0565959 0 -3.0511846 1.7331627 496.91534
550 0 -3.0631725 0 -3.0572614 1.6135296 498.59311
560 0 -3.0681437 0 -3.0620609 1.5829711 497.34497
570 0 -3.0754999 0 -3.068936 1.5508329 495.84223
580 0 -3.0791924 0 -3.0725672 1.5199839 497.9288
589 0 -3.0795685 0 -3.0729707 1.5102713 497.95469
Loop time of 0.0713096 on 4 procs for 171 steps with 420 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
3.96957753316 -3.07297035788 -3.07297073814
Force two-norm initial, final = 2831.94 1.62478
Force max component initial, final = 1369.84 0.405516
Final line search alpha, max atom move = 6.02041e-05 2.44137e-05
Iterations, force evaluations = 171 578
Pair time (%) = 0.026399 (37.0203)
Neigh time (%) = 0.00180495 (2.53114)
Comm time (%) = 0.0168058 (23.5674)
Outpt time (%) = 0.0135313 (18.9754)
Other time (%) = 0.0127685 (17.9057)
Nlocal: 105 ave 124 max 88 min
Histogram: 2 0 0 0 0 0 0 0 1 1
Nghost: 96 ave 106 max 87 min
Histogram: 1 0 1 0 0 0 1 0 0 1
Neighs: 906.75 ave 1112 max 701 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Total # of neighbors = 3627
Ave neighs/atom = 8.63571
Neighbor list builds = 42
Dangerous builds = 0
fix 4 all indent ${k1} sphere 10 11.2 0 6.0
fix 4 all indent 882.8492869 sphere 10 11.2 0 6.0
fix_modify 4 energy yes
minimize 1.0e-6 1.0e-6 1000 1000
Memory usage per processor = 2.36306 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
589 0 -3.0795685 0 -2.5645649 1.5134157 496.92009
590 0 -3.0451965 0 -2.7444051 1.8088174 496.92009
600 0 -2.9961727 0 -2.9643999 2.3950616 496.97053
610 0 -3.0044844 0 -2.9857066 2.376008 497.00209
620 0 -3.0140073 0 -2.9967979 2.3299437 496.80141
630 0 -3.0162496 0 -3.0004658 2.3321472 496.68198
640 0 -3.0163782 0 -3.0017964 2.3448435 496.43329
650 0 -3.0170272 0 -3.0035125 2.3710061 495.40836
Loop time of 0.0300748 on 4 procs for 61 steps with 420 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2.56456488251 -3.00351081845 -3.0035124756
Force two-norm initial, final = 485.265 2.93819
Force max component initial, final = 232.267 0.739278
Final line search alpha, max atom move = 6.69976e-05 4.95299e-05
Iterations, force evaluations = 61 252
Pair time (%) = 0.0116465 (38.7251)
Neigh time (%) = 0.000558972 (1.8586)
Comm time (%) = 0.00734967 (24.4379)
Outpt time (%) = 0.00475383 (15.8067)
Other time (%) = 0.00576586 (19.1717)
Nlocal: 105 ave 122 max 88 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Nghost: 98.5 ave 108 max 88 min
Histogram: 1 1 0 0 0 0 0 0 0 2
Neighs: 949 ave 1171 max 711 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Total # of neighbors = 3796
Ave neighs/atom = 9.0381
Neighbor list builds = 13
Dangerous builds = 0
fix 4 all indent ${k1} sphere 10 11.0 0 6.0
fix 4 all indent 882.8492869 sphere 10 11.0 0 6.0
fix_modify 4 energy yes
minimize 1.0e-6 1.0e-6 1000 1000
Memory usage per processor = 2.36306 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
650 0 -3.0170272 0 -2.3648009 2.3681511 496.00561
660 0 -2.8919518 0 -2.8405212 3.5522447 495.98613
670 0 -2.9005277 0 -2.863283 3.5344449 495.86556
680 0 -2.9028036 0 -2.874857 3.5600205 495.73432
690 0 -2.9040138 0 -2.8811237 3.5847696 495.73432
695 0 -2.9044182 0 -2.8814536 3.5808985 495.92978
Loop time of 0.0232489 on 4 procs for 45 steps with 420 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2.36480087899 -2.88145342509 -2.88145356187
Force two-norm initial, final = 544.106 3.08132
Force max component initial, final = 243.974 0.504739
Final line search alpha, max atom move = 6.0444e-06 3.05084e-06
Iterations, force evaluations = 45 198
Pair time (%) = 0.0092963 (39.986)
Neigh time (%) = 0.000260174 (1.11908)
Comm time (%) = 0.00584137 (25.1254)
Outpt time (%) = 0.00317651 (13.6631)
Other time (%) = 0.00467455 (20.1065)
Nlocal: 105 ave 125 max 85 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Nghost: 98 ave 110 max 86 min
Histogram: 1 0 1 0 0 0 0 1 0 1
Neighs: 992.75 ave 1273 max 709 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Total # of neighbors = 3971
Ave neighs/atom = 9.45476
Neighbor list builds = 6
Dangerous builds = 0