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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9514 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2013-02-15 21:00:56 +00:00
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LAMMPS (18 Feb 2013)
# 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 MPI 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 882.84928691481343321 sphere 10 v_y 0 5.0
fix 5 all enforce2d
thermo 1000
thermo_modify temp new
WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:436)
#dump 1 all atom 250 dump.indent
#dump 1 all image 1000 image.*.jpg type type # zoom 1.6 adiam 1.5
#dump_modify 1 pad 5
run 30000
Memory usage per processor = 2.05951 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 0.2 -3.1727576 0 -3.0018052 -1.436185 444.53333
1000 0.11974254 -3.0876892 0 -2.9853378 -0.037059247 440.78771
2000 0.12086797 -3.0886512 0 -2.9853378 -0.39883289 444.3556
3000 0.11671309 -3.0840074 0 -2.9842455 -0.34859991 442.95428
4000 0.12339115 -3.1000529 0 -2.9945828 -0.049696765 438.99297
5000 0.10860594 -3.0866045 0 -2.9937722 -0.47973882 443.99855
6000 0.11839788 -3.0929689 0 -2.9917669 -0.033454196 442.70339
7000 0.12194527 -3.0835584 0 -2.9793242 -0.13981611 443.36261
8000 0.11671309 -3.0862884 0 -2.9865265 0.073952568 441.71327
9000 0.12449823 -3.0880806 0 -2.9816643 0.28647997 439.28167
10000 0.12475263 -3.0830722 0 -2.9764384 0.38101457 440.50309
11000 0.11198118 -3.0743549 0 -2.9786377 0.67583952 438.50252
12000 0.10823034 -3.0621355 0 -2.9696244 0.66485024 441.13781
13000 0.1194298 -3.0579575 0 -2.9558734 1.0884087 437.72805
14000 0.12310403 -3.051382 0 -2.9461573 0.87077702 445.54011
15000 0.11148462 -3.0402208 0 -2.944928 1.0040645 451.90788
16000 0.12322336 -3.041552 0 -2.9362254 0.75818852 456.90372
17000 0.12311109 -3.030034 0 -2.9248033 1.0483105 452.91666
18000 0.12062529 -3.0261654 0 -2.9230595 1.3983601 451.71885
19000 0.11959344 -3.0143076 0 -2.9120837 1.3960449 457.9261
20000 0.12233862 -3.0015922 0 -2.8970218 1.1237129 470.124
21000 0.12097317 -3.0284929 0 -2.9250896 0.76635797 472.92527
22000 0.11569678 -3.0270581 0 -2.9281649 0.5809488 474.70546
23000 0.1108732 -3.0266318 0 -2.9318616 0.98885909 471.32905
24000 0.12620366 -3.0324956 0 -2.9246215 1.0953962 467.09873
25000 0.12180898 -3.0158998 0 -2.9117821 1.0327326 468.77165
26000 0.11188975 -3.0111933 0 -2.9155542 1.0566079 475.00383
27000 0.11592811 -3.0033529 0 -2.9042619 1.0702439 475.46225
28000 0.12257955 -2.9963958 0 -2.8916195 1.3711735 474.37327
29000 0.11235575 -2.9779653 0 -2.8819279 1.5993236 472.45721
30000 0.11564816 -2.9764576 0 -2.877606 1.7153154 475.9608
Loop time of 2.3314 on 1 procs for 30000 steps with 420 atoms
Pair time (%) = 1.73976 (74.6228)
Neigh time (%) = 0.0687068 (2.94702)
Comm time (%) = 0.0318851 (1.36764)
Outpt time (%) = 0.000296593 (0.0127217)
Other time (%) = 0.490756 (21.0498)
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: 3729 ave 3729 max 3729 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 3729
Ave neighs/atom = 8.87857
Neighbor list builds = 619
Dangerous builds = 0
# run without indenter
unfix 4
run 30000
Memory usage per processor = 2.05959 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
30000 0.11564816 -2.9764576 0 -2.877606 1.7186102 475.04831
31000 0.11109883 -3.0337933 0 -2.9388303 -0.62530288 488.2277
32000 0.1188179 -3.0275826 0 -2.9260216 -0.66828105 485.94533
33000 0.11802002 -3.0512943 0 -2.9504153 0.25566016 476.02668
34000 0.10576299 -3.0406973 0 -2.9502951 -0.52852395 476.92361
35000 0.11793262 -3.0680565 0 -2.9672522 -0.4355881 468.95111
36000 0.12287931 -3.0867004 0 -2.9816678 0.062228809 461.41252
37000 0.11137578 -3.0739118 0 -2.978712 -0.71966265 470.33395
38000 0.11463317 -3.0653157 0 -2.9673316 -0.26573651 468.14603
39000 0.11376942 -3.0832959 0 -2.9860501 -0.015297443 460.99165
40000 0.11547074 -3.0745917 0 -2.9758917 -0.65392557 471.44699
41000 0.12353792 -3.0814892 0 -2.9758937 -0.2846897 464.57095
42000 0.11025924 -3.0833464 0 -2.989101 -0.092947795 462.24163
43000 0.11612511 -3.0669276 0 -2.9676682 -0.57569445 468.19807
44000 0.12120248 -3.0818096 0 -2.9782103 0.005877698 462.28926
45000 0.11846418 -3.0794698 0 -2.9782112 -0.27859792 465.42685
46000 0.11315369 -3.0749275 0 -2.978208 -0.65492669 469.71888
47000 0.11170116 -3.073688 0 -2.9782101 0.069117813 463.8082
48000 0.11853841 -3.0795346 0 -2.9782125 -0.64585424 467.42305
49000 0.10976733 -3.0727734 0 -2.9789485 -0.34654008 466.39102
50000 0.11671309 -3.0787137 0 -2.9789518 -0.10105418 462.8133
51000 0.10907083 -3.0715934 0 -2.9783638 -0.5708327 467.88839
52000 0.12514884 -3.0753206 0 -2.9683482 -0.20691236 464.84118
53000 0.12024322 -3.0851757 0 -2.9823964 -0.17603398 462.1454
54000 0.1194586 -3.0713797 0 -2.9692711 -0.44966799 466.03415
55000 0.12751859 -3.0782662 0 -2.9692682 -0.30626509 464.20394
56000 0.11163288 -3.0776391 0 -2.9822196 -0.27414403 466.07964
57000 0.12313114 -3.0705777 0 -2.9653298 -0.51276983 469.08858
58000 0.12589682 -3.084674 0 -2.9770622 -0.28711084 464.73702
59000 0.10936357 -3.0705365 0 -2.9770567 -0.33561843 464.63316
60000 0.12149574 -3.0809095 0 -2.9770596 -0.3776745 465.8276
Loop time of 2.10947 on 1 procs for 30000 steps with 420 atoms
Pair time (%) = 1.71534 (81.3161)
Neigh time (%) = 0.0708265 (3.35755)
Comm time (%) = 0.0313859 (1.48786)
Outpt time (%) = 0.00027895 (0.0132237)
Other time (%) = 0.291641 (13.8253)
Nlocal: 420 ave 420 max 420 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 105 ave 105 max 105 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 3569 ave 3569 max 3569 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 3569
Ave neighs/atom = 8.49762
Neighbor list builds = 641
Dangerous builds = 0

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LAMMPS (18 Feb 2013)
# 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 MPI 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 882.84928691481343321 sphere 10 v_y 0 5.0
fix 5 all enforce2d
thermo 1000
thermo_modify temp new
WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:436)
#dump 1 all atom 250 dump.indent
#dump 1 all image 1000 image.*.jpg type type # zoom 1.6 adiam 1.5
#dump_modify 1 pad 5
run 30000
Memory usage per processor = 2.06495 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 0.2 -3.1727576 0 -3.0018052 -1.436185 444.53333
1000 0.11573595 -3.0964873 0 -2.9975606 -0.20448672 441.83732
2000 0.11519605 -3.0960246 0 -2.9975594 -0.38133491 442.33058
3000 0.11367906 -3.0839597 0 -2.9867912 -0.42579765 444.59119
4000 0.11618844 -3.0860897 0 -2.9867762 -0.041580916 439.84614
5000 0.11327789 -3.0848614 0 -2.9880358 -0.48898867 446.19202
6000 0.12058424 -3.0869438 0 -2.983873 0.011477134 440.56887
7000 0.11772522 -3.0833477 0 -2.9827207 -0.090378245 442.56787
8000 0.12533514 -3.0970033 0 -2.9898715 0.13263189 441.23478
9000 0.1198683 -3.0867062 0 -2.9842473 0.34046664 439.4706
10000 0.12234014 -3.0835007 0 -2.9789291 0.28399731 441.94307
11000 0.11082436 -3.0754796 0 -2.9807511 0.62194284 441.32012
12000 0.10842719 -3.0646379 0 -2.9719584 0.65383569 442.64668
13000 0.11686417 -3.0600388 0 -2.9601477 1.0041123 438.50135
14000 0.12557378 -3.0570017 0 -2.949666 0.85709167 442.10189
15000 0.11934084 -3.0498848 0 -2.9478768 1.0392199 451.74396
16000 0.12576904 -3.0452178 0 -2.9377152 1.3479499 441.27019
17000 0.11546522 -3.0348362 0 -2.936141 1.6318206 439.4846
18000 0.12148311 -3.0221147 0 -2.9182755 1.6088802 449.25447
19000 0.118843 -3.003677 0 -2.9020946 1.5201603 447.11853
20000 0.11165592 -3.0037968 0 -2.9083575 1.4074727 461.75512
21000 0.11360385 -2.9898251 0 -2.8927209 1.1326435 473.96384
22000 0.12150985 -3.0248097 0 -2.9209477 0.78906514 473.4399
23000 0.11900756 -3.0140794 0 -2.9123563 1.2011762 469.94964
24000 0.12144629 -3.0209952 0 -2.9171876 0.75868599 473.27056
25000 0.12502653 -3.0209271 0 -2.9140592 0.69048742 484.86502
26000 0.12040444 -3.021456 0 -2.9185388 0.21874131 486.96835
27000 0.11960292 -3.0422633 0 -2.9400313 0.37183014 486.93936
28000 0.11652365 -3.0437678 0 -2.9441678 0.65795683 483.2875
29000 0.11671309 -3.044343 0 -2.9445811 0.81258278 482.40921
30000 0.1220056 -3.0408195 0 -2.9365338 0.8072655 486.26501
Loop time of 0.963257 on 4 procs for 30000 steps with 420 atoms
Pair time (%) = 0.449727 (46.6882)
Neigh time (%) = 0.0182621 (1.89587)
Comm time (%) = 0.241803 (25.1026)
Outpt time (%) = 0.000499487 (0.051854)
Other time (%) = 0.252965 (26.2614)
Nlocal: 105 ave 120 max 89 min
Histogram: 1 1 0 0 0 0 0 0 0 2
Nghost: 91.5 ave 98 max 85 min
Histogram: 1 1 0 0 0 0 0 0 1 1
Neighs: 904 ave 1090 max 721 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Total # of neighbors = 3616
Ave neighs/atom = 8.60952
Neighbor list builds = 615
Dangerous builds = 0
# run without indenter
unfix 4
run 30000
Memory usage per processor = 2.065 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
30000 0.1220056 -3.0408195 0 -2.9365338 0.80726384 486.26601
31000 0.11523899 -3.0452254 0 -2.9467235 -0.45196679 488.03016
32000 0.11671309 -3.0341159 0 -2.934354 -0.43181326 492.18636
33000 0.1222407 -3.0522595 0 -2.9477728 0.0026848443 483.854
34000 0.11512572 -3.0460203 0 -2.9476152 -0.21245818 493.13647
35000 0.12254508 -3.0524445 0 -2.9476977 -0.40908297 491.35424
36000 0.11662073 -3.0476077 0 -2.9479248 -0.00681441 487.04397
37000 0.12068279 -3.0633798 0 -2.9602248 -0.42268002 479.44382
38000 0.11671309 -3.0719801 0 -2.9722182 -0.37892984 481.83063
39000 0.12550174 -3.0797649 0 -2.9724908 -0.20439104 462.53227
40000 0.11787623 -3.0733224 0 -2.9725663 -0.34034574 467.47074
41000 0.11527048 -3.0710921 0 -2.9725633 -0.34310742 466.58893
42000 0.11312036 -3.0799073 0 -2.9832163 -0.19115407 463.84361
43000 0.12076996 -3.0752802 0 -2.9720506 -0.45925901 466.21436
44000 0.12008601 -3.0854737 0 -2.9828287 -0.42730211 465.06031
45000 0.11523031 -3.0813219 0 -2.9828274 -0.25270677 464.6103
46000 0.11474818 -3.0809077 0 -2.9828253 -0.42749761 466.13298
47000 0.11255445 -3.0789955 0 -2.9827882 -0.21266892 464.50422
48000 0.11846657 -3.0840872 0 -2.9828265 -0.26492346 464.59321
49000 0.11649089 -3.0718217 0 -2.9722497 -0.42141906 467.89742
50000 0.11857682 -3.0736036 0 -2.9722486 -0.1389822 464.85208
51000 0.12327382 -3.0776206 0 -2.9722508 -0.30974423 465.46077
52000 0.11600223 -3.0823411 0 -2.9831868 -0.45359158 465.40117
53000 0.11363768 -3.080283 0 -2.9831499 -0.24565163 464.66219
54000 0.11563656 -3.0820291 0 -2.9831873 -0.52399163 465.73246
55000 0.10932144 -3.07663 0 -2.9831862 -0.28497633 464.77274
56000 0.11442216 -3.0809919 0 -2.9831882 -0.24532139 465.43717
57000 0.11466454 -3.0811996 0 -2.9831888 -0.44276747 467.24929
58000 0.12266453 -3.0880404 0 -2.9831915 -0.24936044 464.24984
59000 0.10932278 -3.0766304 0 -2.9831854 -0.24813701 465.04486
60000 0.11984215 -3.0856269 0 -2.9831904 -0.38791762 465.21812
Loop time of 0.850555 on 4 procs for 30000 steps with 420 atoms
Pair time (%) = 0.43598 (51.2583)
Neigh time (%) = 0.0184039 (2.16375)
Comm time (%) = 0.251242 (29.5386)
Outpt time (%) = 0.000487506 (0.0573163)
Other time (%) = 0.144442 (16.9821)
Nlocal: 105 ave 110 max 96 min
Histogram: 1 0 0 0 0 1 0 0 0 2
Nghost: 96 ave 99 max 92 min
Histogram: 1 0 0 0 1 0 0 0 1 1
Neighs: 892.75 ave 999 max 763 min
Histogram: 1 0 1 0 0 0 0 0 0 2
Total # of neighbors = 3571
Ave neighs/atom = 8.50238
Neighbor list builds = 631
Dangerous builds = 0

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LAMMPS (18 Feb 2013)
# 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 MPI 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 1 all image 25 image.*.jpg type type # zoom 1.6 adiam 1.5
#dump_modify 1 pad 4
minimize 1.0e-6 1.0e-6 1000 1000
WARNING: Resetting reneighboring criteria during minimization (min.cpp:173)
Memory usage per processor = 2.74074 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 0 -3.1727576 0 -3.1727576 -1.5977027 444.53333
10 0 -3.1801584 0 -3.1801584 -1.3055542 441.12964
20 0 -3.1831474 0 -3.1831474 -1.2342864 438.61999
30 0 -3.1861452 0 -3.1861452 -1.090794 438.86547
40 0 -3.1901049 0 -3.1901049 -0.84848785 435.62268
50 0 -3.1904808 0 -3.1904808 -0.81494392 435.62268
60 0 -3.1906458 0 -3.1906458 -0.7837635 435.62268
70 0 -3.190782 0 -3.190782 -0.75163367 435.62268
74 0 -3.1908431 0 -3.1908431 -0.73877396 435.62268
Loop time of 0.0420349 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 (%) = 0.0375848 (89.4134)
Neigh time (%) = 0.000423908 (1.00847)
Comm time (%) = 0.000356674 (0.84852)
Outpt time (%) = 6.46114e-05 (0.153709)
Other time (%) = 0.00360489 (8.57595)
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 4414.2464345740672798 sphere 10 13.0 0 6.0
fix_modify 4 energy yes
minimize 1.0e-6 1.0e-6 1000 1000
WARNING: Resetting reneighboring criteria during minimization (min.cpp:173)
Memory usage per processor = 2.74074 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
74 0 -3.1908431 0 -2.0624129 -0.73807217 436.03689
80 0 -3.1521235 0 -3.1418193 -0.26103179 436.03693
90 0 -3.172501 0 -3.1715058 -0.36498503 436.19
100 0 -3.1770944 0 -3.1759303 -0.36782131 436.15772
110 0 -3.179003 0 -3.1778726 -0.34159509 436.07263
120 0 -3.1801625 0 -3.1792123 -0.29559493 435.77089
130 0 -3.1809815 0 -3.1802941 -0.20023407 434.94204
140 0 -3.1811433 0 -3.1804117 -0.18406939 434.72448
150 0 -3.1811799 0 -3.1804818 -0.1702338 433.59385
153 0 -3.1811948 0 -3.1804962 -0.16741701 434.21648
Loop time of 0.0456018 on 1 procs for 79 steps with 420 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2.06241291025 -3.1804948246 -3.18049620256
Force two-norm initial, final = 1731.02 0.685103
Force max component initial, final = 1265.65 0.414535
Final line search alpha, max atom move = 0.00404562 0.00167705
Iterations, force evaluations = 79 395
Pair time (%) = 0.0360727 (79.1037)
Neigh time (%) = 0.00304174 (6.67022)
Comm time (%) = 0.00048399 (1.06134)
Outpt time (%) = 7.51019e-05 (0.16469)
Other time (%) = 0.00592828 (13.0001)
Nlocal: 420 ave 420 max 420 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 97 ave 97 max 97 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 3588 ave 3588 max 3588 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 3588
Ave neighs/atom = 8.54286
Neighbor list builds = 28
Dangerous builds = 0
fix 4 all indent ${k1} sphere 10 12.5 0 6.0
fix 4 all indent 882.84928691481343321 sphere 10 12.5 0 6.0
fix_modify 4 energy yes
minimize 1.0e-6 1.0e-6 1000 1000
WARNING: Resetting reneighboring criteria during minimization (min.cpp:173)
Memory usage per processor = 2.74074 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
153 0 -3.1811948 0 -0.18603384 -0.16723721 434.68332
160 0 -2.9090761 0 -2.6333579 2.1447602 434.68072
170 0 -3.0415034 0 -3.0104612 1.5042735 434.66633
180 0 -3.0884003 0 -3.0765732 1.2355426 434.76276
190 0 -3.0994422 0 -3.0898461 1.1641889 435.42255
200 0 -3.1014094 0 -3.0931133 1.1599923 435.3953
210 0 -3.1020409 0 -3.0941305 1.1794559 435.3953
218 0 -3.1023729 0 -3.0947356 1.2073015 432.67331
Loop time of 0.0292969 on 1 procs for 65 steps with 420 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-0.186033840731 -3.09473282421 -3.09473557651
Force two-norm initial, final = 1763.65 6.09015
Force max component initial, final = 923.948 2.61452
Final line search alpha, max atom move = 4.46936e-05 0.000116852
Iterations, force evaluations = 65 254
Pair time (%) = 0.0235493 (80.3817)
Neigh time (%) = 0.00143504 (4.89827)
Comm time (%) = 0.000310421 (1.05957)
Outpt time (%) = 5.36442e-05 (0.183105)
Other time (%) = 0.00394845 (13.4774)
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: 3643 ave 3643 max 3643 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 3643
Ave neighs/atom = 8.67381
Neighbor list builds = 13
Dangerous builds = 0
fix 4 all indent ${k1} sphere 10 12.0 0 6.0
fix 4 all indent 882.84928691481343321 sphere 10 12.0 0 6.0
fix_modify 4 energy yes
minimize 1.0e-6 1.0e-6 1000 1000
WARNING: Resetting reneighboring criteria during minimization (min.cpp:173)
Memory usage per processor = 2.74074 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
218 0 -3.1023729 0 2.0539539 1.2036101 434.00028
220 0 -2.922584 0 0.072390064 2.6056454 433.99932
230 0 -2.668658 0 -2.4566172 5.0165208 434.08769
240 0 -2.8499593 0 -2.7922824 3.8545046 440.80557
250 0 -2.9028377 0 -2.8796686 3.5239894 443.03741
260 0 -2.9342094 0 -2.9178605 3.2300832 445.68299
270 0 -2.9475355 0 -2.9337224 3.1109551 447.72032
280 0 -2.9613325 0 -2.947947 2.9571654 454.25603
290 0 -2.9663049 0 -2.9542667 2.8897107 457.30309
300 0 -2.9704157 0 -2.9592155 2.8023958 459.42996
310 0 -2.9756423 0 -2.968638 2.7521429 459.34867
320 0 -2.9978861 0 -2.9890592 2.4949523 461.5362
330 0 -3.0142422 0 -3.005417 2.2846994 464.66312
340 0 -3.0568662 0 -3.0480922 1.6364098 468.52301
350 0 -3.0828602 0 -3.0768519 1.3802145 469.91193
360 0 -3.0972929 0 -3.0932153 1.2324673 470.94192
370 0 -3.1047044 0 -3.1008857 1.1293681 472.52295
380 0 -3.1135319 0 -3.1102574 1.0420821 472.12091
390 0 -3.1175222 0 -3.1142918 0.97965377 472.97795
400 0 -3.1187338 0 -3.1153334 0.94435659 472.69321
405 0 -3.1187791 0 -3.1154874 0.94071059 473.02633
Loop time of 0.0786171 on 1 procs for 187 steps with 420 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
2.05395386014 -3.11548504008 -3.11548737402
Force two-norm initial, final = 2336.86 2.49306
Force max component initial, final = 1033.24 0.56375
Final line search alpha, max atom move = 0.000144903 8.16887e-05
Iterations, force evaluations = 187 666
Pair time (%) = 0.0623558 (79.3158)
Neigh time (%) = 0.00473833 (6.0271)
Comm time (%) = 0.000860453 (1.09449)
Outpt time (%) = 0.000171661 (0.218351)
Other time (%) = 0.0104909 (13.3443)
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: 3595 ave 3595 max 3595 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 3595
Ave neighs/atom = 8.55952
Neighbor list builds = 41
Dangerous builds = 0
fix 4 all indent ${k1} sphere 10 11.4 0 6.0
fix 4 all indent 882.84928691481343321 sphere 10 11.4 0 6.0
fix_modify 4 energy yes
minimize 1.0e-6 1.0e-6 1000 1000
WARNING: Resetting reneighboring criteria during minimization (min.cpp:173)
Memory usage per processor = 2.74074 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
405 0 -3.1187791 0 4.1010512 0.94105309 472.85417
410 0 -2.7453992 0 -0.76524543 3.787259 472.85546
420 0 -2.7371457 0 -2.6599871 4.6557516 474.64255
430 0 -2.892462 0 -2.8511282 3.5775445 478.67373
440 0 -2.9476659 0 -2.9278211 3.0983273 483.03769
450 0 -2.9727004 0 -2.9579624 2.8084683 486.47809
460 0 -2.9786493 0 -2.9647184 2.7312126 486.86678
470 0 -2.9807767 0 -2.9687015 2.673796 487.8298
480 0 -3.0392825 0 -3.0345542 2.0383409 492.60498
490 0 -3.0662881 0 -3.0621098 1.883644 492.10824
500 0 -3.0724601 0 -3.0676281 1.8280565 492.3841
510 0 -3.075659 0 -3.0702097 1.7459651 495.44987
520 0 -3.0809152 0 -3.0737087 1.5680112 496.06645
530 0 -3.0810409 0 -3.0741347 1.5607276 496.06645
531 0 -3.0810434 0 -3.074137 1.5606178 496.06645
Loop time of 0.050755 on 1 procs for 126 steps with 420 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
4.10105120882 -3.07413473436 -3.07413697818
Force two-norm initial, final = 2883.88 1.27518
Force max component initial, final = 1390.55 0.348204
Final line search alpha, max atom move = 0.00053786 0.000187285
Iterations, force evaluations = 126 428
Pair time (%) = 0.0400298 (78.8686)
Neigh time (%) = 0.00321174 (6.32792)
Comm time (%) = 0.000584602 (1.15181)
Outpt time (%) = 0.000118732 (0.233932)
Other time (%) = 0.00681019 (13.4178)
Nlocal: 420 ave 420 max 420 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 116 ave 116 max 116 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 3627 ave 3627 max 3627 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 3627
Ave neighs/atom = 8.63571
Neighbor list builds = 28
Dangerous builds = 0
fix 4 all indent ${k1} sphere 10 11.2 0 6.0
fix 4 all indent 882.84928691481343321 sphere 10 11.2 0 6.0
fix_modify 4 energy yes
minimize 1.0e-6 1.0e-6 1000 1000
WARNING: Resetting reneighboring criteria during minimization (min.cpp:173)
Memory usage per processor = 2.74082 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
531 0 -3.0810434 0 -2.5600032 1.559876 496.30236
540 0 -2.9988642 0 -2.9589658 2.4125155 496.35337
550 0 -3.0017228 0 -2.982818 2.4470621 496.37549
560 0 -3.0046874 0 -2.9925555 2.453411 496.3319
570 0 -3.0168302 0 -3.0055389 2.3718472 496.33107
580 0 -3.0242316 0 -3.0138915 2.3381241 496.05165
590 0 -3.0305673 0 -3.0205301 2.3109477 496.05561
600 0 -3.0356362 0 -3.025277 2.2764986 496.30016
609 0 -3.0369089 0 -3.0269096 2.2676135 496.60403
Loop time of 0.033392 on 1 procs for 78 steps with 420 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2.56000317525 -3.02690830486 -3.02690956016
Force two-norm initial, final = 489.426 2.96134
Force max component initial, final = 235.033 0.826103
Final line search alpha, max atom move = 5.90513e-05 4.87825e-05
Iterations, force evaluations = 78 288
Pair time (%) = 0.027077 (81.0883)
Neigh time (%) = 0.00139165 (4.16762)
Comm time (%) = 0.000361204 (1.08171)
Outpt time (%) = 6.8903e-05 (0.206346)
Other time (%) = 0.00449324 (13.456)
Nlocal: 420 ave 420 max 420 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 119 ave 119 max 119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 3738 ave 3738 max 3738 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 3738
Ave neighs/atom = 8.9
Neighbor list builds = 12
Dangerous builds = 0
fix 4 all indent ${k1} sphere 10 11.0 0 6.0
fix 4 all indent 882.84928691481343321 sphere 10 11.0 0 6.0
fix_modify 4 energy yes
minimize 1.0e-6 1.0e-6 1000 1000
WARNING: Resetting reneighboring criteria during minimization (min.cpp:173)
Memory usage per processor = 2.74082 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
609 0 -3.0369089 0 -2.5275208 2.268159 496.48459
610 0 -2.9943277 0 -2.7104758 2.6279836 496.48459
620 0 -2.959651 0 -2.910638 3.1184732 496.5361
630 0 -2.9557819 0 -2.932758 3.2024498 496.64951
640 0 -2.9630829 0 -2.9423137 3.1385711 497.26793
650 0 -2.9626746 0 -2.9444066 3.1379819 497.89111
660 0 -2.9647438 0 -2.9465018 3.1073974 498.18875
662 0 -2.9646671 0 -2.9465373 3.1089922 498.05818
Loop time of 0.028291 on 1 procs for 53 steps with 420 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2.52752080275 -2.94653627582 -2.94653726672
Force two-norm initial, final = 465.896 4.03098
Force max component initial, final = 202.702 0.934056
Final line search alpha, max atom move = 2.52001e-05 2.35383e-05
Iterations, force evaluations = 53 234
Pair time (%) = 0.0224955 (79.5148)
Neigh time (%) = 0.00176501 (6.23878)
Comm time (%) = 0.000309467 (1.09387)
Outpt time (%) = 5.36442e-05 (0.189616)
Other time (%) = 0.00366735 (12.963)
Nlocal: 420 ave 420 max 420 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 119 ave 119 max 119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 3890 ave 3890 max 3890 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 3890
Ave neighs/atom = 9.2619
Neighbor list builds = 15
Dangerous builds = 0

383
examples/indent/log.indent.min.18Feb13.linux.4 Normal file
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LAMMPS (18 Feb 2013)
# 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 MPI 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 1 all image 25 image.*.jpg type type # zoom 1.6 adiam 1.5
#dump_modify 1 pad 4
minimize 1.0e-6 1.0e-6 1000 1000
WARNING: Resetting reneighboring criteria during minimization (min.cpp:173)
Memory usage per processor = 2.74739 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 0 -3.1727576 0 -3.1727576 -1.5977027 444.53333
10 0 -3.1801584 0 -3.1801584 -1.3055542 441.12964
20 0 -3.1831474 0 -3.1831474 -1.2342864 438.61999
30 0 -3.1861452 0 -3.1861452 -1.090794 438.86547
40 0 -3.1901049 0 -3.1901049 -0.84848785 435.62268
50 0 -3.1904808 0 -3.1904808 -0.81494392 435.62268
60 0 -3.1906458 0 -3.1906458 -0.78376348 435.62268
70 0 -3.190782 0 -3.190782 -0.75163367 435.62268
74 0 -3.1908431 0 -3.1908431 -0.73877366 435.62268
Loop time of 0.0185711 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 (%) = 0.00969809 (52.2215)
Neigh time (%) = 0.000124156 (0.668547)
Comm time (%) = 0.00429964 (23.1523)
Outpt time (%) = 0.000114322 (0.61559)
Other time (%) = 0.00433487 (23.342)
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 4414.2464345740672798 sphere 10 13.0 0 6.0
fix_modify 4 energy yes
minimize 1.0e-6 1.0e-6 1000 1000
WARNING: Resetting reneighboring criteria during minimization (min.cpp:173)
Memory usage per processor = 2.74739 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
74 0 -3.1908431 0 -2.0624137 -0.73807188 436.03689
80 0 -3.1521235 0 -3.1418193 -0.26103149 436.03693
90 0 -3.1725009 0 -3.1715057 -0.36498447 436.19
100 0 -3.1770919 0 -3.1759284 -0.3678025 436.15756
110 0 -3.1795983 0 -3.1785044 -0.32326426 436.06295
120 0 -3.180804 0 -3.180035 -0.20918127 435.18508
130 0 -3.1809911 0 -3.1802835 -0.19952206 435.02873
140 0 -3.1812658 0 -3.1804986 -0.15366344 433.51948
146 0 -3.1812455 0 -3.1805445 -0.14836947 435.0937
Loop time of 0.0166457 on 4 procs for 72 steps with 420 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2.06241374157 -3.18054133059 -3.18054446743
Force two-norm initial, final = 1731.02 0.676007
Force max component initial, final = 1265.65 0.173903
Final line search alpha, max atom move = 0.00387145 0.000673254
Iterations, force evaluations = 72 345
Pair time (%) = 0.00802875 (48.2332)
Neigh time (%) = 0.000551105 (3.3108)
Comm time (%) = 0.00351822 (21.136)
Outpt time (%) = 0.000110805 (0.665669)
Other time (%) = 0.00443679 (26.6543)
Nlocal: 105 ave 112 max 100 min
Histogram: 2 0 0 0 0 0 1 0 0 1
Nghost: 90 ave 91 max 87 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs: 898.5 ave 1008 max 803 min
Histogram: 2 0 0 0 0 0 0 0 1 1
Total # of neighbors = 3594
Ave neighs/atom = 8.55714
Neighbor list builds = 19
Dangerous builds = 0
fix 4 all indent ${k1} sphere 10 12.5 0 6.0
fix 4 all indent 882.84928691481343321 sphere 10 12.5 0 6.0
fix_modify 4 energy yes
minimize 1.0e-6 1.0e-6 1000 1000
WARNING: Resetting reneighboring criteria during minimization (min.cpp:173)
Memory usage per processor = 2.74739 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
146 0 -3.1812455 0 -0.19421025 -0.14862682 434.34034
150 0 -3.014014 0 -2.150849 1.2736554 434.34067
160 0 -3.0201036 0 -2.9704071 1.6338013 434.34322
170 0 -3.0776968 0 -3.0613388 1.3031997 434.34364
180 0 -3.0967588 0 -3.0866334 1.185812 434.57417
190 0 -3.1005652 0 -3.0919539 1.1735235 435.17752
196 0 -3.1017505 0 -3.0934822 1.1681854 435.17752
Loop time of 0.00841713 on 4 procs for 50 steps with 420 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-0.194210248978 -3.09347927442 -3.09348223433
Force two-norm initial, final = 1761.49 4.17181
Force max component initial, final = 925.173 0.656203
Final line search alpha, max atom move = 6.95708e-05 4.56525e-05
Iterations, force evaluations = 50 167
Pair time (%) = 0.00394958 (46.9232)
Neigh time (%) = 0.000289381 (3.438)
Comm time (%) = 0.00179011 (21.2674)
Outpt time (%) = 7.65324e-05 (0.909245)
Other time (%) = 0.00231153 (27.4622)
Nlocal: 105 ave 112 max 100 min
Histogram: 2 0 0 0 0 0 1 0 0 1
Nghost: 94.5 ave 97 max 93 min
Histogram: 1 0 2 0 0 0 0 0 0 1
Neighs: 917 ave 1007 max 843 min
Histogram: 2 0 0 0 0 0 0 0 1 1
Total # of neighbors = 3668
Ave neighs/atom = 8.73333
Neighbor list builds = 10
Dangerous builds = 0
fix 4 all indent ${k1} sphere 10 12.0 0 6.0
fix 4 all indent 882.84928691481343321 sphere 10 12.0 0 6.0
fix_modify 4 energy yes
minimize 1.0e-6 1.0e-6 1000 1000
WARNING: Resetting reneighboring criteria during minimization (min.cpp:173)
Memory usage per processor = 2.74739 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
196 0 -3.1017505 0 2.1127939 1.1697142 434.60875
200 0 -2.7394854 0 -1.0892906 4.0022866 434.60573
210 0 -2.7544814 0 -2.577826 4.4044049 436.48892
220 0 -2.8579353 0 -2.8074636 3.7797411 439.87258
230 0 -2.9022246 0 -2.8784961 3.4815054 443.63873
240 0 -2.9305421 0 -2.9126522 3.231004 445.10785
250 0 -2.9448077 0 -2.9342638 3.1031101 445.46452
260 0 -2.9566418 0 -2.9487878 2.9442714 447.34888
270 0 -2.9806907 0 -2.9726111 2.6656874 451.60358
280 0 -3.013399 0 -3.0078799 2.3761456 454.60159
288 0 -3.0156794 0 -3.0100369 2.3561703 454.47086
Loop time of 0.0147963 on 4 procs for 92 steps with 420 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
2.11279386005 -3.01003409316 -3.01003689972
Force two-norm initial, final = 2354.19 10.6992
Force max component initial, final = 1030.75 2.3669
Final line search alpha, max atom move = 1.01822e-05 2.41002e-05
Iterations, force evaluations = 92 281
Pair time (%) = 0.00680196 (45.9708)
Neigh time (%) = 0.00072515 (4.9009)
Comm time (%) = 0.00309056 (20.8874)
Outpt time (%) = 0.000139892 (0.945456)
Other time (%) = 0.00403869 (27.2954)
Nlocal: 105 ave 112 max 100 min
Histogram: 2 0 0 0 0 0 1 0 0 1
Nghost: 96.5 ave 103 max 92 min
Histogram: 2 0 0 0 0 0 1 0 0 1
Neighs: 944.25 ave 1053 max 860 min
Histogram: 2 0 0 0 0 0 0 1 0 1
Total # of neighbors = 3777
Ave neighs/atom = 8.99286
Neighbor list builds = 24
Dangerous builds = 0
fix 4 all indent ${k1} sphere 10 11.4 0 6.0
fix 4 all indent 882.84928691481343321 sphere 10 11.4 0 6.0
fix_modify 4 energy yes
minimize 1.0e-6 1.0e-6 1000 1000
WARNING: Resetting reneighboring criteria during minimization (min.cpp:173)
Memory usage per processor = 2.74739 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
288 0 -3.0156794 0 7.1171473 2.355068 454.68358
290 0 -2.8452078 0 3.5864588 3.6837591 454.68269
300 0 -2.4748788 0 -2.0951207 7.152968 454.65604
310 0 -2.6443354 0 -2.5599454 6.2206133 455.36549
320 0 -2.7292243 0 -2.6964225 5.5582308 460.64087
330 0 -2.843175 0 -2.8202032 4.6449932 462.86057
340 0 -2.8828279 0 -2.8618415 4.2245783 464.4721
350 0 -2.9314767 0 -2.9140209 3.6424349 466.8869
360 0 -2.951292 0 -2.9358399 3.4517327 467.05453
370 0 -2.9671005 0 -2.9510401 3.2998677 468.38052
380 0 -2.973776 0 -2.957996 3.230072 468.91123
390 0 -2.9835714 0 -2.9670369 3.1601977 468.84333
400 0 -2.9932702 0 -2.977073 3.0661142 469.96757
410 0 -2.9973126 0 -2.9803761 3.0064502 470.35978
420 0 -2.9984004 0 -2.9811103 2.9742432 471.20047
422 0 -2.9983819 0 -2.981117 2.9743994 471.20047
Loop time of 0.0254161 on 4 procs for 134 steps with 420 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
7.11714730709 -2.98111566909 -2.9811169746
Force two-norm initial, final = 3561.96 4.0693
Force max component initial, final = 1428.53 0.756423
Final line search alpha, max atom move = 3.21187e-05 2.42953e-05
Iterations, force evaluations = 134 463
Pair time (%) = 0.0113537 (44.6711)
Neigh time (%) = 0.00104672 (4.11832)
Comm time (%) = 0.00635916 (25.0202)
Outpt time (%) = 0.0002473 (0.973003)
Other time (%) = 0.00640929 (25.2174)
Nlocal: 105 ave 121 max 90 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Nghost: 95.5 ave 104 max 88 min
Histogram: 2 0 0 0 0 0 0 0 1 1
Neighs: 967.75 ave 1191 max 736 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Total # of neighbors = 3871
Ave neighs/atom = 9.21667
Neighbor list builds = 34
Dangerous builds = 0
fix 4 all indent ${k1} sphere 10 11.2 0 6.0
fix 4 all indent 882.84928691481343321 sphere 10 11.2 0 6.0
fix_modify 4 energy yes
minimize 1.0e-6 1.0e-6 1000 1000
WARNING: Resetting reneighboring criteria during minimization (min.cpp:173)
Memory usage per processor = 2.74739 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
422 0 -2.9983819 0 -2.4247091 2.9762147 470.91305
430 0 -2.8725327 0 -2.7997215 4.0925928 470.95669
440 0 -2.8860983 0 -2.8443512 4.0556536 471.30395
450 0 -2.8837107 0 -2.8563971 4.0876009 472.28454
460 0 -2.8868229 0 -2.8612818 4.042484 472.6945
468 0 -2.8890509 0 -2.8626462 4.0096607 473.44277
Loop time of 0.01213 on 4 procs for 46 steps with 420 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2.42470908136 -2.86264581787 -2.86264619706
Force two-norm initial, final = 508.719 7.57495
Force max component initial, final = 211.612 1.10056
Final line search alpha, max atom move = 2.77182e-06 3.05057e-06
Iterations, force evaluations = 46 222
Pair time (%) = 0.00546134 (45.0233)
Neigh time (%) = 0.000517488 (4.26617)
Comm time (%) = 0.00317794 (26.199)
Outpt time (%) = 6.56247e-05 (0.541011)
Other time (%) = 0.00290763 (23.9706)
Nlocal: 105 ave 123 max 88 min
Histogram: 1 1 0 0 0 0 0 0 1 1
Nghost: 95.5 ave 106 max 86 min
Histogram: 1 0 1 0 0 0 0 1 0 1
Neighs: 1004 ave 1271 max 753 min
Histogram: 2 0 0 0 0 0 0 0 1 1
Total # of neighbors = 4016
Ave neighs/atom = 9.5619
Neighbor list builds = 17
Dangerous builds = 0
fix 4 all indent ${k1} sphere 10 11.0 0 6.0
fix 4 all indent 882.84928691481343321 sphere 10 11.0 0 6.0
fix_modify 4 energy yes
minimize 1.0e-6 1.0e-6 1000 1000
WARNING: Resetting reneighboring criteria during minimization (min.cpp:173)
Memory usage per processor = 2.74739 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
468 0 -2.8890509 0 -2.0764903 4.0180938 472.44912
470 0 -2.7914459 0 -2.3905312 4.7967051 472.46115
480 0 -2.7374378 0 -2.674199 5.4568225 472.70395
490 0 -2.7641101 0 -2.7357867 5.3643096 473.39917
500 0 -2.8122727 0 -2.7926853 4.9786461 476.90111
510 0 -2.8299101 0 -2.8085767 4.8165377 477.93893
520 0 -2.8372309 0 -2.8152964 4.7547052 477.58292
530 0 -2.8458557 0 -2.8231473 4.6583621 478.4087
540 0 -2.8526532 0 -2.8288639 4.5400358 479.19239
550 0 -2.860019 0 -2.8344544 4.3930149 480.37372
560 0 -2.8650984 0 -2.8392003 4.281231 481.26478
570 0 -2.866992 0 -2.8408512 4.2365878 481.90908
580 0 -2.8755764 0 -2.8483339 4.1011751 482.2041
590 0 -2.8840238 0 -2.8553253 4.0171782 482.71323
600 0 -2.8862663 0 -2.8575807 3.9798586 482.98348
610 0 -2.8866507 0 -2.8579501 3.9731951 482.98348
620 0 -2.886874 0 -2.8582838 3.9636254 482.98348
630 0 -2.8870022 0 -2.8583814 3.9532999 482.98348
636 0 -2.8869652 0 -2.8584222 3.9529206 482.98348
Loop time of 0.0376098 on 4 procs for 168 steps with 420 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2.07649028348 -2.85842008708 -2.85842218639
Force two-norm initial, final = 599.704 0.654213
Force max component initial, final = 247.322 0.0812675
Final line search alpha, max atom move = 0.000673498 5.47335e-05
Iterations, force evaluations = 168 730
Pair time (%) = 0.0181205 (48.1802)
Neigh time (%) = 0.000626683 (1.66628)
Comm time (%) = 0.0094232 (25.0552)
Outpt time (%) = 0.000270963 (0.720457)
Other time (%) = 0.00916851 (24.378)
Nlocal: 105 ave 121 max 88 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Nghost: 95.5 ave 105 max 85 min
Histogram: 1 1 0 0 0 0 0 0 0 2
Neighs: 1018 ave 1248 max 793 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Total # of neighbors = 4072
Ave neighs/atom = 9.69524
Neighbor list builds = 20
Dangerous builds = 0