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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14610 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2016-02-15 18:06:11 +00:00
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LAMMPS (15 Feb 2016)
# 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 882.849286914813 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:445)
#dump 1 all atom 250 dump.indent
#dump 2 all image 1000 image.*.jpg type type # zoom 1.6 adiam 1.5
#dump_modify 2 pad 5
#dump 3 all movie 1000 movie.mpg type type # zoom 1.6 adiam 1.5
#dump_modify 3 pad 5
run 30000
Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 5 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 2.8
ghost atom cutoff = 2.8
binsize = 1.4 -> bins = 17 15 1
Memory usage per processor = 2.4697 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 0.66485023 441.13781
13000 0.1194298 -3.0579575 0 -2.9558734 1.0884087 437.72805
14000 0.12310404 -3.051382 0 -2.9461573 0.87077685 445.54012
15000 0.11148458 -3.0402208 0 -2.944928 1.0040641 451.9079
16000 0.12322323 -3.041552 0 -2.9362254 0.7581871 456.90367
17000 0.12311085 -3.0300334 0 -2.9248029 1.0483261 452.91646
18000 0.12062509 -3.0261636 0 -2.9230579 1.3983564 451.71896
19000 0.11957854 -3.0142948 0 -2.9120836 1.3961883 457.92501
20000 0.12230825 -3.0015681 0 -2.8970237 1.1238267 470.13177
21000 0.1206722 -3.0280371 0 -2.9248911 0.77173089 472.88673
22000 0.11522969 -3.0159631 0 -2.9174691 0.58945089 474.56136
23000 0.1169292 -3.0257398 0 -2.9257932 0.90016236 473.58055
24000 0.11814748 -3.0288882 0 -2.9279002 0.85469502 469.82134
25000 0.11141357 -3.0218783 0 -2.9266463 1.0469177 471.01085
26000 0.11159246 -3.0122701 0 -2.9168851 1.1216321 471.99194
27000 0.10918089 -3.0045635 0 -2.9112398 1.2920286 474.41152
28000 0.1183178 -3.0017823 0 -2.9006488 1.3477212 474.08453
29000 0.118332 -2.9855957 0 -2.88445 1.4002777 478.49231
30000 0.11691453 -2.9721091 0 -2.872175 1.6266108 479.0394
Loop time of 2.46597 on 1 procs for 30000 steps with 420 atoms
Performance: 3153322.983 tau/day, 12165.598 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 1.8479 | 1.8479 | 1.8479 | 0.0 | 74.94
Neigh | 0.078045 | 0.078045 | 0.078045 | 0.0 | 3.16
Comm | 0.026873 | 0.026873 | 0.026873 | 0.0 | 1.09
Output | 0.00028443 | 0.00028443 | 0.00028443 | 0.0 | 0.01
Modify | 0.44704 | 0.44704 | 0.44704 | 0.0 | 18.13
Other | | 0.06581 | | | 2.67
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: 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 = 614
Dangerous builds = 0
# run without indenter
unfix 4
run 30000
Memory usage per processor = 2.46978 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
30000 0.11691453 -2.9721091 0 -2.872175 1.6267079 479.0108
31000 0.10925212 -3.0270482 0 -2.9336637 -0.33277278 488.93429
32000 0.11439597 -2.9975157 0 -2.8997344 -0.41937391 489.30458
33000 0.1202415 -3.0272086 0 -2.9244307 0.45435486 481.29876
34000 0.12236916 -3.0291826 0 -2.9245861 0.060773047 480.57112
35000 0.10701052 -3.0155083 0 -2.9240398 -0.32828426 491.34913
36000 0.11671309 -3.0501978 0 -2.9504359 0.17774604 480.03548
37000 0.11311041 -3.0472325 0 -2.9505501 -0.096250401 480.52043
38000 0.11671309 -3.0386964 0 -2.9389345 -0.26914235 481.1656
39000 0.127378 -3.0478959 0 -2.9390181 -0.11503417 478.38488
40000 0.11422635 -3.0479185 0 -2.9502821 -0.11840551 479.29223
41000 0.11339443 -3.0470107 0 -2.9500855 -0.36658233 484.33262
42000 0.11750945 -3.0506884 0 -2.9502458 -0.18687218 482.18706
43000 0.10968886 -3.0433967 0 -2.9496388 -0.23827778 483.87888
44000 0.11163929 -3.0449886 0 -2.9495636 -0.2241347 482.09898
45000 0.11726053 -3.0498339 0 -2.9496041 -0.03707734 480.27988
46000 0.10971187 -3.0434544 0 -2.9496769 -0.311219 482.26813
47000 0.11448154 -3.0476146 0 -2.9497602 -0.10374643 480.75372
48000 0.11796515 -3.0503583 0 -2.9495262 -0.18534074 479.03433
49000 0.11331324 -3.0464609 0 -2.9496051 -0.38382421 483.23363
50000 0.1102072 -3.043921 0 -2.94972 -0.11678189 481.28121
51000 0.11169997 -3.0449271 0 -2.9494503 -0.22869529 483.39421
52000 0.1052379 -3.0396306 0 -2.9496773 -0.264831 479.77275
53000 0.12170796 -3.0536766 0 -2.9496453 -0.14056206 482.58519
54000 0.11347849 -3.0465613 0 -2.9495642 -0.23137478 481.27
55000 0.115223 -3.0480538 0 -2.9495655 -0.32336031 485.15401
56000 0.11115417 -3.044689 0 -2.9496787 -0.066353134 481.37281
57000 0.10783414 -3.0418895 0 -2.949717 -0.20380917 482.14483
58000 0.10703451 -3.04105 0 -2.949561 -0.2673909 482.03847
59000 0.11041464 -3.0439806 0 -2.9496023 -0.17616699 481.33957
60000 0.12014097 -3.05226 0 -2.949568 -0.21176633 481.15213
Loop time of 2.13712 on 1 procs for 30000 steps with 420 atoms
Performance: 3638544.822 tau/day, 14037.596 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 1.7832 | 1.7832 | 1.7832 | 0.0 | 83.44
Neigh | 0.074649 | 0.074649 | 0.074649 | 0.0 | 3.49
Comm | 0.02573 | 0.02573 | 0.02573 | 0.0 | 1.20
Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.01
Modify | 0.19673 | 0.19673 | 0.19673 | 0.0 | 9.21
Other | | 0.05655 | | | 2.65
Nlocal: 420 ave 420 max 420 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 106 ave 106 max 106 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 3578 ave 3578 max 3578 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 3578
Ave neighs/atom = 8.51905
Neighbor list builds = 617
Dangerous builds = 0
Total wall time: 0:00:04

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LAMMPS (15 Feb 2016)
# 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 882.849286914813 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:445)
#dump 1 all atom 250 dump.indent
#dump 2 all image 1000 image.*.jpg type type # zoom 1.6 adiam 1.5
#dump_modify 2 pad 5
#dump 3 all movie 1000 movie.mpg type type # zoom 1.6 adiam 1.5
#dump_modify 3 pad 5
run 30000
Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 5 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 2.8
ghost atom cutoff = 2.8
binsize = 1.4 -> bins = 17 15 1
Memory usage per processor = 2.47636 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 0.1084272 -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 0.85709169 442.10189
15000 0.11934084 -3.0498848 0 -2.9478768 1.0392201 451.74396
16000 0.12576913 -3.045218 0 -2.9377154 1.3479479 441.2702
17000 0.11546579 -3.0348367 0 -2.9361409 1.631821 439.48441
18000 0.12148869 -3.0221152 0 -2.9182713 1.6088855 449.25443
19000 0.11883863 -3.0036777 0 -2.902099 1.5201108 447.12736
20000 0.11163567 -3.0038144 0 -2.9083924 1.4078554 461.76339
21000 0.11361999 -2.9900869 0 -2.8929688 1.1334192 473.91362
22000 0.12696379 -3.0207381 0 -2.9122143 0.83288039 473.02925
23000 0.1188706 -3.01731 0 -2.915704 1.1482286 468.57874
24000 0.11820885 -3.0098527 0 -2.9088123 0.98884958 472.75675
25000 0.11671309 -3.0101308 0 -2.9103689 1.2402973 469.77097
26000 0.11965934 -3.0091118 0 -2.9068315 0.94844832 469.04458
27000 0.12147721 -3.0085715 0 -2.9047374 1.2363584 474.98572
28000 0.11718062 -2.993818 0 -2.8936565 1.143781 478.94786
29000 0.10922042 -2.9873887 0 -2.8940313 1.6184815 473.13968
30000 0.11475456 -2.9749758 0 -2.876888 1.8682946 472.49357
Loop time of 1.12298 on 4 procs for 30000 steps with 420 atoms
Performance: 6924409.691 tau/day, 26714.544 timesteps/s
99.1% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.41457 | 0.4817 | 0.52191 | 6.4 | 42.89
Neigh | 0.017548 | 0.01979 | 0.022012 | 1.5 | 1.76
Comm | 0.22983 | 0.30219 | 0.38513 | 12.2 | 26.91
Output | 0.00051403 | 0.00054651 | 0.00063753 | 0.2 | 0.05
Modify | 0.1947 | 0.2007 | 0.20671 | 1.3 | 17.87
Other | | 0.1181 | | | 10.51
Nlocal: 105 ave 115 max 90 min
Histogram: 1 0 0 0 1 0 0 0 0 2
Nghost: 96.25 ave 104 max 87 min
Histogram: 1 0 0 0 1 0 0 1 0 1
Neighs: 931.25 ave 1078 max 743 min
Histogram: 1 0 1 0 0 0 0 0 0 2
Total # of neighbors = 3725
Ave neighs/atom = 8.86905
Neighbor list builds = 608
Dangerous builds = 0
# run without indenter
unfix 4
run 30000
Memory usage per processor = 2.47641 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
30000 0.11475456 -2.9749758 0 -2.876888 1.8675667 472.67773
31000 0.11574891 -3.0442299 0 -2.9452921 -0.72600606 489.16618
32000 0.11316772 -3.0299575 0 -2.933226 -0.74912451 483.50803
33000 0.12321675 -3.052617 0 -2.947296 0.29368262 473.07336
34000 0.11671309 -3.0470741 0 -2.9473122 -0.46988097 480.59621
35000 0.11671309 -3.0456501 0 -2.9458882 -0.74504498 475.07349
36000 0.11980973 -3.0797043 0 -2.9772955 0.083053833 461.14624
37000 0.10992033 -3.0712499 0 -2.9772942 -0.6447083 468.1598
38000 0.11831288 -3.0676136 0 -2.9664842 -0.59676518 469.61724
39000 0.11663782 -3.0775961 0 -2.9778985 0.21776888 460.87504
40000 0.10805913 -3.0688733 0 -2.9765084 -0.59632811 469.15555
41000 0.12118734 -3.0800988 0 -2.9765125 -0.32401944 466.81124
42000 0.12373313 -3.0822746 0 -2.9765123 -0.0033603954 462.85792
43000 0.1078275 -3.0686759 0 -2.976509 -0.71758451 469.60392
44000 0.12315017 -3.0787716 0 -2.9735076 -0.05619902 463.06786
45000 0.11564078 -3.0833684 0 -2.9845231 -0.36953273 465.92986
46000 0.10640706 -3.0654913 0 -2.9745386 -0.53685976 469.3539
47000 0.11810977 -3.0754985 0 -2.9745428 0.088083121 463.20699
48000 0.11241387 -3.0828874 0 -2.9868003 -0.54828531 466.25548
49000 0.11679121 -3.0748686 0 -2.9750399 -0.33781022 465.50451
50000 0.11656344 -3.07471 0 -2.9750761 -0.054088803 461.22814
51000 0.12060058 -3.0781622 0 -2.9750774 -0.55815121 468.81379
52000 0.11936306 -3.0876851 0 -2.9856581 -0.34773758 464.10154
53000 0.11032135 -3.0799138 0 -2.9856153 -0.1735616 465.533
54000 0.12365261 -3.0737021 0 -2.9680086 -0.52954909 468.29003
55000 0.12763641 -3.0771061 0 -2.9680074 -0.17884875 464.79749
56000 0.12638245 -3.0879132 0 -2.9798863 -0.2754242 464.35767
57000 0.11481136 -3.0780176 0 -2.9798812 -0.45547532 468.09393
58000 0.11858604 -3.0812503 0 -2.9798874 -0.17502776 463.2168
59000 0.11344551 -3.0768536 0 -2.9798847 -0.32382437 465.29204
60000 0.11637998 -3.0793607 0 -2.9798836 -0.45942931 466.04868
Loop time of 0.939672 on 4 procs for 30000 steps with 420 atoms
Performance: 8275230.111 tau/day, 31926.042 timesteps/s
99.1% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.40284 | 0.47452 | 0.51851 | 6.7 | 50.50
Neigh | 0.017638 | 0.020592 | 0.023174 | 1.7 | 2.19
Comm | 0.21243 | 0.28882 | 0.37711 | 12.8 | 30.74
Output | 0.00049996 | 0.00052589 | 0.00059867 | 0.2 | 0.06
Modify | 0.052075 | 0.056787 | 0.061078 | 1.7 | 6.04
Other | | 0.09843 | | | 10.47
Nlocal: 105 ave 112 max 98 min
Histogram: 1 0 1 0 0 0 0 1 0 1
Nghost: 92.5 ave 96 max 89 min
Histogram: 1 0 1 0 0 0 0 1 0 1
Neighs: 892.25 ave 1003 max 788 min
Histogram: 2 0 0 0 0 0 0 0 1 1
Total # of neighbors = 3569
Ave neighs/atom = 8.49762
Neighbor list builds = 634
Dangerous builds = 0
Total wall time: 0:00:02

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LAMMPS (15 Feb 2016)
# 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 2 all image 25 image.*.jpg type type # zoom 1.6 adiam 1.5
#dump_modify 2 pad 4
#dump 3 all movie 25 movie.mpg type type # zoom 1.6 adiam 1.5
#dump_modify 3 pad 4
minimize 1.0e-6 1.0e-6 1000 1000
WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168)
Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 2.8
ghost atom cutoff = 2.8
binsize = 1.4 -> bins = 17 15 1
Memory usage per processor = 3.5947 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 0 -3.1727576 0 -3.1727576 -1.5977027 444.53333
10 0 -3.1815908 0 -3.1815908 -1.1226904 440.57558
20 0 -3.1895471 0 -3.1895471 -0.86027602 436.93033
30 0 -3.1908366 0 -3.1908366 -0.72179223 436.93033
35 0 -3.1909386 0 -3.1909386 -0.69788745 433.53082
Loop time of 0.00924516 on 1 procs for 35 steps with 420 atoms
97.3% CPU use with 1 MPI tasks x no OpenMP threads
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-3.17275755126 -3.19093697812 -3.19093855395
Force two-norm initial, final = 6.74302 0.230475
Force max component initial, final = 1.46877 0.0236603
Final line search alpha, max atom move = 1 0.0236603
Iterations, force evaluations = 35 70
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.0078757 | 0.0078757 | 0.0078757 | 0.0 | 85.19
Neigh | 0.0004518 | 0.0004518 | 0.0004518 | 0.0 | 4.89
Comm | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.87
Output | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.28
Modify | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 1.16
Other | | 0.0007045 | | | 7.62
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 4414.24643457407 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:168)
Memory usage per processor = 3.5947 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
35 0 -3.1909386 0 -2.174369 -0.6944516 435.67574
40 0 -3.1462704 0 -3.1261242 -0.20646557 435.67534
50 0 -3.174757 0 -3.173603 -0.34916248 436.00326
60 0 -3.1789904 0 -3.1780198 -0.31146423 436.06053
70 0 -3.1800572 0 -3.1792392 -0.27664904 436.09293
80 0 -3.1808315 0 -3.1799813 -0.24091474 435.00572
90 0 -3.1810856 0 -3.1803991 -0.1771392 433.03804
100 0 -3.1812307 0 -3.1805381 -0.15305004 434.96379
110 0 -3.1812588 0 -3.1805938 -0.12504604 432.50683
111 0 -3.1812728 0 -3.1805961 -0.12407116 432.50683
Loop time of 0.0215449 on 1 procs for 76 steps with 420 atoms
102.1% CPU use with 1 MPI tasks x no OpenMP threads
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2.17436899358 -3.18059381924 -3.18059607055
Force two-norm initial, final = 1618.56 0.444006
Force max component initial, final = 1191.42 0.168708
Final line search alpha, max atom move = 0.428869 0.0723538
Iterations, force evaluations = 76 147
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.016444 | 0.016444 | 0.016444 | 0.0 | 76.33
Neigh | 0.0022733 | 0.0022733 | 0.0022733 | 0.0 | 10.55
Comm | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.91
Output | 5.7459e-05 | 5.7459e-05 | 5.7459e-05 | 0.0 | 0.27
Modify | 0.00096774 | 0.00096774 | 0.00096774 | 0.0 | 4.49
Other | | 0.001607 | | | 7.46
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: 3596 ave 3596 max 3596 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 3596
Ave neighs/atom = 8.5619
Neighbor list builds = 19
Dangerous builds = 0
fix 4 all indent ${k1} sphere 10 12.5 0 6.0
fix 4 all indent 882.849286914813 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:168)
Memory usage per processor = 3.5947 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
111 0 -3.1812728 0 -0.21796953 -0.12362158 434.07977
120 0 -2.9592755 0 -2.8003562 1.9418398 434.0832
130 0 -3.0632093 0 -3.0453082 1.4275815 434.09622
140 0 -3.0947739 0 -3.0852867 1.2276154 434.51983
150 0 -3.1008901 0 -3.0931811 1.1938163 434.52998
160 0 -3.1026159 0 -3.0950306 1.2229151 434.35672
170 0 -3.1032959 0 -3.0962512 1.3134391 432.20445
180 0 -3.1041304 0 -3.0969544 1.3751461 430.37017
190 0 -3.1043441 0 -3.0970791 1.392095 430.37017
193 0 -3.1043345 0 -3.0970891 1.3934777 430.37017
Loop time of 0.022316 on 1 procs for 82 steps with 420 atoms
103.1% CPU use with 1 MPI tasks x no OpenMP threads
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-0.217969533586 -3.09708660422 -3.09708908043
Force two-norm initial, final = 1754.38 0.648372
Force max component initial, final = 924.68 0.156564
Final line search alpha, max atom move = 0.961384 0.150518
Iterations, force evaluations = 82 156
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.017607 | 0.017607 | 0.017607 | 0.0 | 78.90
Neigh | 0.0018115 | 0.0018115 | 0.0018115 | 0.0 | 8.12
Comm | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.72
Output | 5.8413e-05 | 5.8413e-05 | 5.8413e-05 | 0.0 | 0.26
Modify | 0.0010521 | 0.0010521 | 0.0010521 | 0.0 | 4.71
Other | | 0.001626 | | | 7.29
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: 3666 ave 3666 max 3666 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 3666
Ave neighs/atom = 8.72857
Neighbor list builds = 14
Dangerous builds = 0
fix 4 all indent ${k1} sphere 10 12.0 0 6.0
fix 4 all indent 882.849286914813 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:168)
Memory usage per processor = 3.5947 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
193 0 -3.1043345 0 2.0111862 1.3910056 431.13503
200 0 -2.5918177 0 -1.931934 5.51119 430.91952
210 0 -2.8122285 0 -2.7440908 4.2686845 440.18379
220 0 -2.9102892 0 -2.8879734 3.5957736 444.98944
230 0 -2.9492295 0 -2.9335905 3.2079493 451.92209
240 0 -2.9611099 0 -2.9486963 3.1240398 452.59159
250 0 -2.9644912 0 -2.9549723 3.0493724 455.54273
260 0 -2.9716881 0 -2.9621479 2.8585653 458.29826
270 0 -3.0142839 0 -3.0048107 2.1183076 462.48471
280 0 -3.0666108 0 -3.0590819 1.4342986 470.61174
290 0 -3.1004306 0 -3.0944504 1.1550298 472.70399
300 0 -3.1107855 0 -3.1043751 1.0663324 470.76888
310 0 -3.1124671 0 -3.1059633 1.0375877 473.02275
316 0 -3.1126981 0 -3.1061297 1.0266662 473.02275
Loop time of 0.0393021 on 1 procs for 123 steps with 420 atoms
99.2% CPU use with 1 MPI tasks x no OpenMP threads
Minimization stats:
Stopping criterion = linesearch alpha is zero
Energy initial, next-to-last, final =
2.01118618013 -3.10612971775 -3.10612971775
Force two-norm initial, final = 2329.79 2.56384
Force max component initial, final = 1038.4 0.558457
Final line search alpha, max atom move = 6.21371e-07 3.47009e-07
Iterations, force evaluations = 123 270
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.030668 | 0.030668 | 0.030668 | 0.0 | 78.03
Neigh | 0.0037498 | 0.0037498 | 0.0037498 | 0.0 | 9.54
Comm | 0.00033641 | 0.00033641 | 0.00033641 | 0.0 | 0.86
Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.22
Modify | 0.0017693 | 0.0017693 | 0.0017693 | 0.0 | 4.50
Other | | 0.002692 | | | 6.85
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: 3583 ave 3583 max 3583 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 3583
Ave neighs/atom = 8.53095
Neighbor list builds = 29
Dangerous builds = 0
fix 4 all indent ${k1} sphere 10 11.4 0 6.0
fix 4 all indent 882.849286914813 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:168)
Memory usage per processor = 3.5947 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
316 0 -3.1126981 0 5.3552772 1.0307152 471.16452
320 0 -2.7131804 0 0.70918694 3.910187 471.16482
330 0 -2.5180572 0 -2.2327154 5.9511047 472.82589
340 0 -2.8183947 0 -2.790733 4.18655 477.34785
350 0 -2.9132456 0 -2.8943586 3.4322048 481.94491
360 0 -2.9337359 0 -2.9225123 3.2341233 484.63169
370 0 -2.9463892 0 -2.9382426 3.0071366 485.20235
380 0 -2.9682176 0 -2.9597318 2.6056737 490.5653
390 0 -2.9878255 0 -2.974755 2.3632883 491.02616
400 0 -3.0033473 0 -2.9915257 2.205124 490.20353
410 0 -3.0130231 0 -3.001125 2.0531631 492.78365
420 0 -3.0146089 0 -3.0030496 1.9865701 492.35543
430 0 -3.0344603 0 -3.0225619 1.6795534 494.30371
440 0 -3.03943 0 -3.0271752 1.64578 494.30371
450 0 -3.0420658 0 -3.0294992 1.6461313 493.96169
460 0 -3.0443144 0 -3.0312966 1.6701433 493.56812
465 0 -3.0444584 0 -3.0313908 1.6713796 493.56812
Loop time of 0.0470922 on 1 procs for 149 steps with 420 atoms
99.8% CPU use with 1 MPI tasks x no OpenMP threads
Minimization stats:
Stopping criterion = linesearch alpha is zero
Energy initial, next-to-last, final =
5.35527716926 -3.03139082546 -3.03139082546
Force two-norm initial, final = 3151.59 4.64631
Force max component initial, final = 1384.28 2.19626
Final line search alpha, max atom move = 1.88135e-07 4.13193e-07
Iterations, force evaluations = 149 323
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.036967 | 0.036967 | 0.036967 | 0.0 | 78.50
Neigh | 0.004194 | 0.004194 | 0.004194 | 0.0 | 8.91
Comm | 0.00037503 | 0.00037503 | 0.00037503 | 0.0 | 0.80
Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.23
Modify | 0.002212 | 0.002212 | 0.002212 | 0.0 | 4.70
Other | | 0.003238 | | | 6.88
Nlocal: 420 ave 420 max 420 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 113 ave 113 max 113 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 3693 ave 3693 max 3693 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 3693
Ave neighs/atom = 8.79286
Neighbor list builds = 33
Dangerous builds = 0
fix 4 all indent ${k1} sphere 10 11.2 0 6.0
fix 4 all indent 882.849286914813 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:168)
Memory usage per processor = 3.59478 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
465 0 -3.0444584 0 -2.5580192 1.6715946 493.50462
470 0 -2.9426683 0 -2.8814986 2.6421083 493.54443
480 0 -2.9569251 0 -2.9256743 2.6206554 493.55709
490 0 -2.961805 0 -2.9376884 2.6095523 493.40001
500 0 -2.9651536 0 -2.9450214 2.6314399 493.06356
510 0 -2.9667772 0 -2.9489178 2.6710408 492.70775
520 0 -2.9728188 0 -2.9566496 2.7182742 492.38186
530 0 -2.9791224 0 -2.9651707 2.7038256 493.19977
540 0 -2.9968316 0 -2.984276 2.5920672 495.29778
550 0 -3.0029515 0 -2.9915532 2.4491025 500.52622
560 0 -3.0160794 0 -3.0057787 2.0399831 513.34527
570 0 -3.0363001 0 -3.0306173 1.6834763 520.40445
580 0 -3.0548101 0 -3.0490935 1.501103 521.5353
590 0 -3.0640876 0 -3.0585539 1.3888581 520.17883
600 0 -3.0713144 0 -3.0649318 1.3341898 518.99349
610 0 -3.0727361 0 -3.0662278 1.2983097 519.87058
620 0 -3.0732598 0 -3.0671664 1.2611866 520.9829
630 0 -3.076528 0 -3.069576 1.1930176 520.18857
640 0 -3.0778611 0 -3.0710808 1.1946248 520.31492
650 0 -3.0781525 0 -3.0715363 1.2031624 520.31492
651 0 -3.0781525 0 -3.0715363 1.2031624 520.31492
Loop time of 0.057997 on 1 procs for 186 steps with 420 atoms
100.0% CPU use with 1 MPI tasks x no OpenMP threads
Minimization stats:
Stopping criterion = linesearch alpha is zero
Energy initial, next-to-last, final =
-2.55801918976 -3.07153633363 -3.07153633363
Force two-norm initial, final = 440.856 1.45625
Force max component initial, final = 245.987 0.411517
Final line search alpha, max atom move = 1.25651e-06 5.17073e-07
Iterations, force evaluations = 186 403
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.045592 | 0.045592 | 0.045592 | 0.0 | 78.61
Neigh | 0.0050173 | 0.0050173 | 0.0050173 | 0.0 | 8.65
Comm | 0.00052071 | 0.00052071 | 0.00052071 | 0.0 | 0.90
Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.25
Modify | 0.0027096 | 0.0027096 | 0.0027096 | 0.0 | 4.67
Other | | 0.004013 | | | 6.92
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: 3622 ave 3622 max 3622 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 3622
Ave neighs/atom = 8.62381
Neighbor list builds = 39
Dangerous builds = 0
fix 4 all indent ${k1} sphere 10 11.0 0 6.0
fix 4 all indent 882.849286914813 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:168)
Memory usage per processor = 3.59487 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
651 0 -3.0781525 0 -2.6488207 1.2032064 520.29591
660 0 -3.0085949 0 -2.9796645 1.9715308 520.26872
670 0 -3.014536 0 -2.9989599 2.0077209 520.35057
680 0 -3.0193861 0 -3.0073499 2.0050119 520.52555
690 0 -3.0214256 0 -3.0087927 2.0056587 520.37174
700 0 -3.0218644 0 -3.0095894 2.0386389 520.05804
710 0 -3.0262571 0 -3.0142277 2.1356802 520.14691
720 0 -3.0325017 0 -3.0216037 2.1065924 521.43634
730 0 -3.0400735 0 -3.0302631 2.0146233 523.09133
740 0 -3.048476 0 -3.0386288 1.9305047 523.14231
750 0 -3.0523937 0 -3.042131 1.9025403 522.0453
760 0 -3.0544932 0 -3.044222 1.9106706 521.73287
770 0 -3.0587698 0 -3.048907 1.9552463 521.6899
780 0 -3.065994 0 -3.0566273 1.931796 521.52157
790 0 -3.0675084 0 -3.0577936 1.9283059 520.99202
799 0 -3.0677005 0 -3.057959 1.9288603 520.99202
Loop time of 0.046221 on 1 procs for 148 steps with 420 atoms
99.5% CPU use with 1 MPI tasks x no OpenMP threads
Minimization stats:
Stopping criterion = linesearch alpha is zero
Energy initial, next-to-last, final =
-2.64882068661 -3.05795898949 -3.05795898949
Force two-norm initial, final = 420.333 1.17649
Force max component initial, final = 194.656 0.28552
Final line search alpha, max atom move = 1.95857e-06 5.5921e-07
Iterations, force evaluations = 148 327
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.036542 | 0.036542 | 0.036542 | 0.0 | 79.06
Neigh | 0.0038009 | 0.0038009 | 0.0038009 | 0.0 | 8.22
Comm | 0.00038958 | 0.00038958 | 0.00038958 | 0.0 | 0.84
Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.21
Modify | 0.0021958 | 0.0021958 | 0.0021958 | 0.0 | 4.75
Other | | 0.003194 | | | 6.91
Nlocal: 420 ave 420 max 420 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 122 ave 122 max 122 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 3612 ave 3612 max 3612 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 3612
Ave neighs/atom = 8.6
Neighbor list builds = 30
Dangerous builds = 0
Total wall time: 0:00:00

445
examples/indent/log.15Feb16.indent.min.g++.4 Normal file
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LAMMPS (15 Feb 2016)
# 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 2 all image 25 image.*.jpg type type # zoom 1.6 adiam 1.5
#dump_modify 2 pad 4
#dump 3 all movie 25 movie.mpg type type # zoom 1.6 adiam 1.5
#dump_modify 3 pad 4
minimize 1.0e-6 1.0e-6 1000 1000
WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168)
Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 2.8
ghost atom cutoff = 2.8
binsize = 1.4 -> bins = 17 15 1
Memory usage per processor = 3.60136 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 0 -3.1727576 0 -3.1727576 -1.5977027 444.53333
10 0 -3.1815908 0 -3.1815908 -1.1226904 440.57558
20 0 -3.1895471 0 -3.1895471 -0.86027602 436.93033
30 0 -3.1908366 0 -3.1908366 -0.72179223 436.93033
35 0 -3.1909386 0 -3.1909386 -0.69788745 433.53082
Loop time of 0.00339699 on 4 procs for 35 steps with 420 atoms
95.7% CPU use with 4 MPI tasks x no OpenMP threads
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-3.17275755126 -3.19093697812 -3.19093855395
Force two-norm initial, final = 6.74302 0.230475
Force max component initial, final = 1.46877 0.0236603
Final line search alpha, max atom move = 1 0.0236603
Iterations, force evaluations = 35 70
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.0019855 | 0.002022 | 0.0020628 | 0.1 | 59.52
Neigh | 0.00012016 | 0.00012463 | 0.00012922 | 0.0 | 3.67
Comm | 0.00034857 | 0.00041682 | 0.00048089 | 0.3 | 12.27
Output | 3.7909e-05 | 4.0412e-05 | 4.6968e-05 | 0.1 | 1.19
Modify | 3.2663e-05 | 3.8743e-05 | 4.4823e-05 | 0.1 | 1.14
Other | | 0.0007544 | | | 22.21
Nlocal: 105 ave 111 max 99 min
Histogram: 1 1 0 0 0 0 0 0 1 1
Nghost: 84 ave 90 max 78 min
Histogram: 1 1 0 0 0 0 0 0 1 1
Neighs: 895 ave 999 max 798 min
Histogram: 2 0 0 0 0 0 0 0 0 2
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 4414.24643457407 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:168)
Memory usage per processor = 3.60136 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
35 0 -3.1909386 0 -2.174369 -0.6944516 435.67574
40 0 -3.1462704 0 -3.1261242 -0.20646557 435.67534
50 0 -3.174757 0 -3.173603 -0.34916248 436.00326
60 0 -3.1789904 0 -3.1780198 -0.31146423 436.06053
70 0 -3.1800572 0 -3.1792392 -0.27664904 436.09293
80 0 -3.1808315 0 -3.1799813 -0.24091474 435.00572
90 0 -3.1810856 0 -3.1803991 -0.17713919 433.03804
100 0 -3.1812307 0 -3.1805381 -0.15305002 434.96379
110 0 -3.1812588 0 -3.1805938 -0.12504601 432.50683
111 0 -3.1812728 0 -3.1805961 -0.12407115 432.50683
Loop time of 0.00934356 on 4 procs for 76 steps with 420 atoms
91.0% CPU use with 4 MPI tasks x no OpenMP threads
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2.17436899358 -3.18059381928 -3.18059607058
Force two-norm initial, final = 1618.56 0.444005
Force max component initial, final = 1191.42 0.168709
Final line search alpha, max atom move = 0.428871 0.0723543
Iterations, force evaluations = 76 147
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.0039222 | 0.0042289 | 0.0045605 | 0.5 | 45.26
Neigh | 0.00056624 | 0.00060999 | 0.00065136 | 0.2 | 6.53
Comm | 0.0011964 | 0.0017179 | 0.0022454 | 1.1 | 18.39
Output | 0.00011611 | 0.0001232 | 0.000139 | 0.1 | 1.32
Modify | 0.00025821 | 0.00028563 | 0.0003078 | 0.1 | 3.06
Other | | 0.002378 | | | 25.45
Nlocal: 105 ave 111 max 99 min
Histogram: 1 1 0 0 0 0 0 0 1 1
Nghost: 87 ave 90 max 84 min
Histogram: 1 0 0 1 0 0 1 0 0 1
Neighs: 899 ave 1001 max 797 min
Histogram: 1 1 0 0 0 0 0 0 1 1
Total # of neighbors = 3596
Ave neighs/atom = 8.5619
Neighbor list builds = 19
Dangerous builds = 0
fix 4 all indent ${k1} sphere 10 12.5 0 6.0
fix 4 all indent 882.849286914813 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:168)
Memory usage per processor = 3.60136 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
111 0 -3.1812728 0 -0.21796955 -0.12362156 434.07977
120 0 -2.9592755 0 -2.8003562 1.9418398 434.0832
130 0 -3.0632093 0 -3.0453082 1.4275815 434.09622
140 0 -3.0947739 0 -3.0852867 1.2276154 434.51983
150 0 -3.1008901 0 -3.0931811 1.1938163 434.52998
160 0 -3.1026159 0 -3.0950306 1.2229151 434.35672
170 0 -3.1032959 0 -3.0962512 1.3134388 432.20444
180 0 -3.1041304 0 -3.0969544 1.3751455 430.37021
190 0 -3.1043441 0 -3.0970791 1.3920926 430.37021
193 0 -3.1043346 0 -3.0970891 1.3934753 430.37021
Loop time of 0.0095458 on 4 procs for 82 steps with 420 atoms
94.3% CPU use with 4 MPI tasks x no OpenMP threads
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-0.217969552445 -3.09708660005 -3.09708907864
Force two-norm initial, final = 1754.38 0.649535
Force max component initial, final = 924.68 0.156756
Final line search alpha, max atom move = 0.962047 0.150807
Iterations, force evaluations = 82 156
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.0040784 | 0.0045295 | 0.00495 | 0.6 | 47.45
Neigh | 0.00041556 | 0.00045681 | 0.0004952 | 0.2 | 4.79
Comm | 0.0011504 | 0.0016876 | 0.0022304 | 1.2 | 17.68
Output | 0.00012088 | 0.00012857 | 0.000144 | 0.1 | 1.35
Modify | 0.00027156 | 0.00029528 | 0.00032377 | 0.1 | 3.09
Other | | 0.002448 | | | 25.65
Nlocal: 105 ave 112 max 98 min
Histogram: 1 0 1 0 0 0 0 1 0 1
Nghost: 94 ave 97 max 91 min
Histogram: 1 0 0 1 0 0 1 0 0 1
Neighs: 916.5 ave 1013 max 831 min
Histogram: 1 1 0 0 0 0 0 1 0 1
Total # of neighbors = 3666
Ave neighs/atom = 8.72857
Neighbor list builds = 14
Dangerous builds = 0
fix 4 all indent ${k1} sphere 10 12.0 0 6.0
fix 4 all indent 882.849286914813 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:168)
Memory usage per processor = 3.60136 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
193 0 -3.1043346 0 2.0111873 1.3910032 431.13505
200 0 -2.5918062 0 -1.93191 5.511262 430.91953
210 0 -2.8122299 0 -2.7440894 4.2686747 440.18337
220 0 -2.910295 0 -2.8879715 3.5956981 444.98997
230 0 -2.949231 0 -2.9335905 3.2079519 451.9225
240 0 -2.9611012 0 -2.9486911 3.1241334 452.5907
250 0 -2.9644798 0 -2.9549529 3.0499305 455.51712
260 0 -2.9716705 0 -2.9621358 2.8593553 458.27346
270 0 -3.0143454 0 -3.0048234 2.1158458 462.52748
280 0 -3.0656896 0 -3.0590412 1.4428324 470.69566
290 0 -3.1008608 0 -3.0951203 1.1487473 472.80734
300 0 -3.1109522 0 -3.1046995 1.064904 470.50807
310 0 -3.1123989 0 -3.105985 1.0430839 470.40952
313 0 -3.1125022 0 -3.1060453 1.0390872 470.40952
Loop time of 0.0165539 on 4 procs for 120 steps with 420 atoms
92.1% CPU use with 4 MPI tasks x no OpenMP threads
Minimization stats:
Stopping criterion = linesearch alpha is zero
Energy initial, next-to-last, final =
2.01118731028 -3.10604533837 -3.10604533837
Force two-norm initial, final = 2329.79 2.39232
Force max component initial, final = 1038.4 0.571422
Final line search alpha, max atom move = 7.76258e-07 4.43571e-07
Iterations, force evaluations = 120 264
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.0066144 | 0.0077118 | 0.0089424 | 1.2 | 46.59
Neigh | 0.0008266 | 0.00094324 | 0.0010567 | 0.3 | 5.70
Comm | 0.0018625 | 0.0032995 | 0.0045738 | 2.2 | 19.93
Output | 0.00018287 | 0.00019288 | 0.00021982 | 0.1 | 1.17
Modify | 0.00045705 | 0.00051093 | 0.00056267 | 0.2 | 3.09
Other | | 0.003896 | | | 23.53
Nlocal: 105 ave 123 max 90 min
Histogram: 2 0 0 0 0 0 0 0 1 1
Nghost: 91 ave 100 max 85 min
Histogram: 2 0 0 0 0 0 1 0 0 1
Neighs: 892.25 ave 1107 max 699 min
Histogram: 2 0 0 0 0 0 0 0 1 1
Total # of neighbors = 3569
Ave neighs/atom = 8.49762
Neighbor list builds = 28
Dangerous builds = 0
fix 4 all indent ${k1} sphere 10 11.4 0 6.0
fix 4 all indent 882.849286914813 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:168)
Memory usage per processor = 3.60136 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
313 0 -3.1125022 0 5.3341053 1.0377311 471.02427
320 0 -2.402824 0 -0.86170235 6.1550233 471.02943
330 0 -2.5964265 0 -2.4563494 5.5893601 473.87197
340 0 -2.857458 0 -2.8325789 3.9156904 478.37268
350 0 -2.923244 0 -2.9056267 3.3461026 481.81668
360 0 -2.9355414 0 -2.924236 3.2437289 484.05209
370 0 -2.9486011 0 -2.9405396 2.9295065 487.64545
380 0 -2.9695687 0 -2.9616077 2.5116249 491.53648
390 0 -2.991356 0 -2.9786736 2.2788393 491.056
400 0 -3.0098108 0 -2.9963408 2.0798685 490.87751
410 0 -3.0142937 0 -3.0017605 2.0015139 491.52711
417 0 -3.0148998 0 -3.0024932 1.9909706 492.48053
Loop time of 0.0134063 on 4 procs for 104 steps with 420 atoms
95.1% CPU use with 4 MPI tasks x no OpenMP threads
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
5.33410533222 -3.00249023582 -3.00249317367
Force two-norm initial, final = 3147.64 2.97401
Force max component initial, final = 1384.36 0.679769
Final line search alpha, max atom move = 0.14124 0.0960107
Iterations, force evaluations = 104 200
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.0046661 | 0.0059155 | 0.0071743 | 1.5 | 44.13
Neigh | 0.00073218 | 0.00090402 | 0.0010717 | 0.5 | 6.74
Comm | 0.001442 | 0.0029395 | 0.0044417 | 2.5 | 21.93
Output | 0.00014901 | 0.00015819 | 0.00018287 | 0.1 | 1.18
Modify | 0.0003469 | 0.00039375 | 0.0004406 | 0.2 | 2.94
Other | | 0.003095 | | | 23.09
Nlocal: 105 ave 121 max 89 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Nghost: 93.5 ave 101 max 86 min
Histogram: 1 1 0 0 0 0 0 0 1 1
Neighs: 936 ave 1121 max 741 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Total # of neighbors = 3744
Ave neighs/atom = 8.91429
Neighbor list builds = 27
Dangerous builds = 0
fix 4 all indent ${k1} sphere 10 11.2 0 6.0
fix 4 all indent 882.849286914813 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:168)
Memory usage per processor = 3.60141 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
417 0 -3.0148998 0 -2.4816986 1.9918498 492.26314
420 0 -2.9209943 0 -2.7871779 2.8201475 492.26417
430 0 -2.9210322 0 -2.8866221 3.0115293 492.22119
440 0 -2.930174 0 -2.9072946 3.0289241 491.74253
450 0 -2.9423694 0 -2.9251127 3.0269322 491.55578
460 0 -2.9595882 0 -2.9424058 2.8769376 491.29122
470 0 -2.9716874 0 -2.9531385 2.7820875 491.71167
480 0 -2.9967793 0 -2.9798492 2.5135722 493.20335
490 0 -3.0077594 0 -2.9927399 2.3652753 495.90598
500 0 -3.0156527 0 -3.0064227 2.2002124 502.94121
510 0 -3.0389075 0 -3.0316863 1.8518803 512.1298
520 0 -3.0533374 0 -3.0444153 1.6968184 511.35747
530 0 -3.0643133 0 -3.0573978 1.5165159 516.34223
540 0 -3.0958216 0 -3.0905446 1.0627598 519.02979
550 0 -3.1051578 0 -3.1009512 1.0050567 517.17039
560 0 -3.1119271 0 -3.1069923 0.92711525 515.78315
570 0 -3.114104 0 -3.1090684 0.9237051 515.34157
580 0 -3.114576 0 -3.1094219 0.9181339 515.34157
590 0 -3.114722 0 -3.1095528 0.90665975 515.99746
600 0 -3.1149189 0 -3.1096744 0.88783587 515.99746
605 0 -3.1149612 0 -3.1097106 0.88187936 515.99746
Loop time of 0.0259686 on 4 procs for 188 steps with 420 atoms
100.1% CPU use with 4 MPI tasks x no OpenMP threads
Minimization stats:
Stopping criterion = linesearch alpha is zero
Energy initial, next-to-last, final =
-2.48169863396 -3.10971061979 -3.10971061979
Force two-norm initial, final = 470.636 1.194
Force max component initial, final = 222.162 0.376608
Final line search alpha, max atom move = 2.92234e-06 1.10058e-06
Iterations, force evaluations = 188 401
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.0087585 | 0.011606 | 0.014545 | 2.6 | 44.69
Neigh | 0.00098324 | 0.0012714 | 0.0015543 | 0.8 | 4.90
Comm | 0.0028691 | 0.006242 | 0.0094991 | 4.1 | 24.04
Output | 0.00028014 | 0.00029546 | 0.00033355 | 0.1 | 1.14
Modify | 0.00066638 | 0.00077331 | 0.00089598 | 0.4 | 2.98
Other | | 0.005781 | | | 22.26
Nlocal: 105 ave 125 max 84 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Nghost: 94.25 ave 104 max 84 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Neighs: 895.75 ave 1159 max 648 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Total # of neighbors = 3583
Ave neighs/atom = 8.53095
Neighbor list builds = 38
Dangerous builds = 0
fix 4 all indent ${k1} sphere 10 11.0 0 6.0
fix 4 all indent 882.849286914813 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:168)
Memory usage per processor = 3.60141 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
605 0 -3.1149612 0 -2.7562264 0.88153856 516.19694
610 0 -3.0480145 0 -3.0046036 1.5377628 516.18952
620 0 -3.0581364 0 -3.0393996 1.5790644 516.23694
630 0 -3.058957 0 -3.0461523 1.6279637 515.82575
640 0 -3.0608654 0 -3.0476936 1.631809 515.82575
650 0 -3.059954 0 -3.0488507 1.7016953 514.58992
660 0 -3.0601043 0 -3.0495387 1.7749452 513.2301
670 0 -3.0600329 0 -3.0503272 1.8525614 512.87295
680 0 -3.0618342 0 -3.0532875 1.9461671 512.7735
690 0 -3.0681709 0 -3.0588644 1.8339583 513.83989
700 0 -3.0723671 0 -3.0624663 1.7080165 515.99424
710 0 -3.0738836 0 -3.0635305 1.6674853 516.40455
720 0 -3.0744809 0 -3.0640016 1.6430059 516.40455
729 0 -3.074692 0 -3.0641622 1.6351234 517.12194
Loop time of 0.0175288 on 4 procs for 124 steps with 420 atoms
99.8% CPU use with 4 MPI tasks x no OpenMP threads
Minimization stats:
Stopping criterion = linesearch alpha is zero
Energy initial, next-to-last, final =
-2.75622643697 -3.06416218566 -3.06416218566
Force two-norm initial, final = 387.971 1.75423
Force max component initial, final = 226.888 0.425447
Final line search alpha, max atom move = 9.47831e-07 4.03252e-07
Iterations, force evaluations = 124 275
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.0053589 | 0.0078858 | 0.010479 | 2.7 | 44.99
Neigh | 0.00037146 | 0.00052333 | 0.00067759 | 0.6 | 2.99
Comm | 0.0017581 | 0.0046017 | 0.0073204 | 3.9 | 26.25
Output | 0.00017619 | 0.00018531 | 0.00021076 | 0.1 | 1.06
Modify | 0.00044012 | 0.00054049 | 0.00064754 | 0.4 | 3.08
Other | | 0.003792 | | | 21.63
Nlocal: 105 ave 131 max 78 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Nghost: 97.25 ave 110 max 84 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Neighs: 900.25 ave 1197 max 607 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Total # of neighbors = 3601
Ave neighs/atom = 8.57381
Neighbor list builds = 16
Dangerous builds = 0
Total wall time: 0:00:00