forked from lijiext/lammps
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5850 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
parent
2b21f284c0
commit
d8fe7a91f0
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@ -1,120 +0,0 @@
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LAMMPS (10 Sep 2010)
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# Big colloid particles and small LJ particles
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units lj
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atom_style atomic
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dimension 2
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lattice sq 0.01
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Lattice spacing in x,y,z = 10 10 10
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region box block 0 30 0 30 -0.5 0.5
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create_box 2 box
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Created orthogonal box = (0 0 -5) to (300 300 5)
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1 by 1 by 1 processor grid
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create_atoms 1 box
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Created 900 atoms
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set group all type/fraction 2 0.96 23984
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861 settings made for type/fraction
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mass 1 9
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mass 2 1
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velocity all create 1.44 87287 loop geom
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# multi neighbor and comm for efficiency
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neighbor 1 multi
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neigh_modify delay 0
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communicate multi
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# colloid potential
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pair_style colloid 12.5
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pair_coeff 1 1 1.0 1.0 5.0 5.0 12.5
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pair_coeff 1 2 5.0 1.0 5.0 0.0 7.0
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pair_coeff 2 2 10.0 1.0 0.0 0.0 2.5
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fix 1 all npt temp 2.0 2.0 1.0 iso 0.0 1.0 10.0 drag 1.0 mtk no pchain 0 tchain 1
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fix 2 all enforce2d
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dump 1 all atom 200 dump.colloid
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thermo_style custom step temp epair etotal press vol
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thermo 1000
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timestep 0.005
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run 50000
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Memory usage per processor = 1.84805 Mbytes
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Step Temp E_pair TotEng Press Volume
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0 1.44 -2.2136534e-06 1.4383978 0.014383923 90000
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1000 1.9558819 -0.00044998322 1.9532587 0.01784589 99146.35
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2000 2.0558568 0.011295331 2.0648679 0.021858185 96654.425
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3000 2.1809647 0.0091754217 2.1877168 0.031294876 68756.47
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4000 2.1960934 0.0028186107 2.1964719 0.049318667 42974.984
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5000 2.1463273 0.012748525 2.156691 0.073994939 28660.577
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6000 2.1073993 0.0076701766 2.1127279 0.09765596 21544.211
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7000 2.0845784 -0.002231208 2.080031 0.11014385 17791.281
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8000 2.0649566 0.0033946644 2.0660569 0.12813955 15494.971
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9000 2.0549341 0.0036407503 2.0562916 0.14677203 13871.133
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10000 2.0533504 0.0061906109 2.0572595 0.16609325 12575.783
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11000 2.0512293 0.0054299129 2.05438 0.18469361 11512.707
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12000 2.0417414 0.012714586 2.0521874 0.20813515 10612.626
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13000 2.0340554 0.024863066 2.0566584 0.23789399 9831.2233
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14000 2.0227138 0.031383229 2.0518496 0.26672609 9192.1178
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15000 2.0461217 0.01108123 2.0549295 0.26343875 8634.5676
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16000 2.0458851 0.0096312089 2.0532431 0.28019349 8142.3052
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17000 2.0277001 0.025551945 2.050999 0.31081974 7748.6641
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18000 2.0214721 0.032250275 2.0514763 0.33102736 7396.8201
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19000 2.0363924 0.016941587 2.0510713 0.33406483 7060.7629
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20000 2.0310397 0.023344929 2.0521279 0.35924735 6790.0327
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21000 2.022195 0.033750346 2.0536984 0.39278369 6553.9448
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22000 2.0125755 0.044598473 2.0549377 0.46764457 6324.4162
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23000 2.0062096 0.049106575 2.0530871 0.45440086 6120.7099
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24000 2.0179886 0.039373042 2.0551194 0.49940564 5909.9566
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25000 2.0332507 0.025245421 2.0562369 0.45330345 5738.0889
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26000 1.9964095 0.063580029 2.0577713 0.54097144 5578.2387
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27000 2.0244455 0.038598397 2.0607945 0.52231996 5434.0327
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28000 1.9938911 0.067766733 2.0594424 0.61091823 5292.7262
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29000 2.0218405 0.036999202 2.0565932 0.5311977 5203.3778
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30000 2.0207832 0.046760682 2.0652986 0.56610538 5070.3386
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31000 1.9912351 0.078697601 2.0677202 0.6322967 4965.1486
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32000 2.0238381 0.047492236 2.0690816 0.63381363 4835.9878
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33000 2.039799 0.026525862 2.0640584 0.53285022 4759.8217
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34000 2.0174621 0.057105551 2.0723261 0.64467755 4670.3864
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35000 2.0063359 0.066058747 2.0701654 0.69838429 4569.2775
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36000 2.0235751 0.051897263 2.073224 0.72690959 4489.1412
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37000 1.9919056 0.082155679 2.0718481 0.76989663 4425.5319
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38000 2.0165145 0.054900127 2.0691741 0.71506922 4363.1001
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39000 1.9914799 0.086534981 2.0758021 0.72573846 4295.6077
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40000 2.021673 0.056008458 2.0754352 0.79323316 4230.918
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41000 1.9991577 0.079224104 2.0761605 0.82959064 4176.1378
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42000 2.0345579 0.049727153 2.0820245 0.76689891 4104.6621
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43000 2.0198238 0.065055122 2.0826347 0.76350704 4053.1909
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44000 2.0317758 0.055399257 2.0849176 0.81303541 4004.6782
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45000 1.9768996 0.1069946 2.0816976 1.0368321 3965.6941
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46000 2.0239006 0.068426868 2.0900787 0.82654301 3917.9121
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47000 1.9974829 0.09160171 2.0868652 0.98260215 3875.9397
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48000 2.0075343 0.086776604 2.0920804 1.0407931 3838.6358
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49000 2.0377514 0.056590997 2.0920782 0.83309295 3806.7174
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50000 1.9745583 0.1268781 2.0992424 1.0900442 3755.5166
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Loop time of 14.0181 on 1 procs for 50000 steps with 900 atoms
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Pair time (%) = 7.4275 (52.9851)
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Neigh time (%) = 1.43155 (10.2122)
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Comm time (%) = 0.323036 (2.30442)
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Outpt time (%) = 0.34462 (2.4584)
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Other time (%) = 4.49138 (32.0399)
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Nlocal: 900 ave 900 max 900 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 541 ave 541 max 541 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 5974 ave 5974 max 5974 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 5974
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Ave neighs/atom = 6.63778
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Neighbor list builds = 2779
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Dangerous builds = 0
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@ -1,120 +0,0 @@
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LAMMPS (10 Sep 2010)
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# Big colloid particles and small LJ particles
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units lj
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atom_style atomic
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dimension 2
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lattice sq 0.01
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Lattice spacing in x,y,z = 10 10 10
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region box block 0 30 0 30 -0.5 0.5
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create_box 2 box
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Created orthogonal box = (0 0 -5) to (300 300 5)
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2 by 2 by 1 processor grid
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create_atoms 1 box
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Created 900 atoms
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set group all type/fraction 2 0.96 23984
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861 settings made for type/fraction
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mass 1 9
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mass 2 1
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velocity all create 1.44 87287 loop geom
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# multi neighbor and comm for efficiency
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neighbor 1 multi
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neigh_modify delay 0
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communicate multi
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# colloid potential
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pair_style colloid 12.5
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pair_coeff 1 1 1.0 1.0 5.0 5.0 12.5
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pair_coeff 1 2 5.0 1.0 5.0 0.0 7.0
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pair_coeff 2 2 10.0 1.0 0.0 0.0 2.5
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fix 1 all npt temp 2.0 2.0 1.0 iso 0.0 1.0 10.0 drag 1.0 mtk no pchain 0 tchain 1
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fix 2 all enforce2d
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dump 1 all atom 200 dump.colloid
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thermo_style custom step temp epair etotal press vol
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thermo 1000
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timestep 0.005
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run 50000
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Memory usage per processor = 1.72729 Mbytes
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Step Temp E_pair TotEng Press Volume
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0 1.44 -2.2136534e-06 1.4383978 0.014383923 90000
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1000 1.9558819 -0.00044998322 1.9532587 0.01784589 99146.35
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2000 2.0558568 0.011295331 2.0648679 0.021858185 96654.425
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3000 2.1809647 0.0091754217 2.1877168 0.031294876 68756.47
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4000 2.1960934 0.0028186107 2.1964719 0.049318667 42974.984
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5000 2.1463273 0.01274853 2.156691 0.07399494 28660.577
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6000 2.1073954 0.0076740495 2.1127279 0.0976574 21544.21
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7000 2.0843824 -0.0020103233 2.0800561 0.11035975 17791.25
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8000 2.0722812 -0.0055341093 2.0644446 0.1258002 15497.017
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9000 2.0522409 0.0093070316 2.0592676 0.15067871 13886.344
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10000 2.0479022 0.010202901 2.0558297 0.17098883 12621.592
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11000 2.0380647 0.022149294 2.0579495 0.21289456 11513.93
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12000 2.0325651 0.026302255 2.056609 0.25050503 10615.642
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13000 2.0331572 0.023671803 2.05457 0.25207081 9861.9599
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14000 2.0342067 0.019413601 2.0513601 0.24041021 9216.2616
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15000 2.0332615 0.022775757 2.0537781 0.28291892 8634.8141
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16000 2.0329345 0.020980606 2.0516563 0.29807127 8155.8981
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17000 2.039188 0.014286071 2.0512083 0.30687321 7746.2435
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18000 2.0452159 0.0092634432 2.0522068 0.31683468 7396.277
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19000 2.0158626 0.035217228 2.04884 0.36610312 7082.1419
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20000 2.0284664 0.032953766 2.0591663 0.39281877 6770.9589
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21000 2.0226606 0.035814093 2.0562273 0.39437998 6521.4776
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22000 2.0130135 0.040365662 2.0511425 0.44121773 6325.4746
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23000 2.015032 0.04394302 2.0567361 0.45044797 6110.0623
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24000 2.0242073 0.035871997 2.0578302 0.45322663 5904.7342
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25000 2.0270024 0.035017804 2.059768 0.49773835 5697.3918
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26000 2.002438 0.059035413 2.0592485 0.51121477 5547.7333
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27000 2.0161827 0.040874692 2.0548172 0.52409916 5428.5263
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28000 2.0221465 0.040780109 2.0606798 0.52891624 5265.4809
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29000 1.9909985 0.070412989 2.0591993 0.57485997 5105.1236
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30000 1.9936857 0.06411566 2.0555861 0.60206458 5028.4694
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31000 2.0360818 0.026357606 2.0601771 0.51359522 4964.9556
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32000 2.0140985 0.055233213 2.0670939 0.63839514 4848.1212
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33000 1.9837082 0.07873748 2.0602416 0.71715999 4765.2405
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34000 1.9966603 0.069959523 2.0644013 0.71341915 4682.4238
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35000 2.0117471 0.056956101 2.066468 0.67375821 4631.0618
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36000 2.0176258 0.062029231 2.0774132 0.74425024 4524.0425
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37000 2.0152405 0.064303766 2.0773051 0.68581066 4425.9873
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38000 1.9985654 0.081975898 2.0783207 0.7704637 4345.3174
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39000 1.9858687 0.087849129 2.0715113 0.77585184 4288.3463
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40000 2.0206318 0.05532156 2.0737082 0.78638075 4244.9796
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41000 2.0193318 0.062817577 2.0799057 0.78429167 4167.5733
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42000 2.0092077 0.071029098 2.0780044 0.7768825 4116.8138
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43000 2.0153309 0.067818727 2.0809104 0.74734758 4079.7086
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44000 2.0195532 0.065247754 2.082557 0.9316374 4026.2843
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45000 1.9802241 0.10409164 2.0821154 0.96663918 3998.3262
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46000 1.9854496 0.1075189 2.0907625 1.021584 3927.3112
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47000 2.0432354 0.054434623 2.0953998 0.87230417 3861.9993
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48000 2.0013528 0.092780712 2.0919098 0.96849477 3817.8083
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49000 1.983561 0.10735506 2.0887121 1.0283904 3787.8018
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50000 2.0011289 0.094204701 2.0931101 0.99135562 3764.0292
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Loop time of 6.56245 on 4 procs for 50000 steps with 900 atoms
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Pair time (%) = 1.86456 (28.4126)
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Neigh time (%) = 0.363108 (5.53311)
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Comm time (%) = 1.97777 (30.1376)
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Outpt time (%) = 0.247797 (3.77598)
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Other time (%) = 2.10922 (32.1408)
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Nlocal: 225 ave 246 max 210 min
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Histogram: 1 0 0 2 0 0 0 0 0 1
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Nghost: 310.25 ave 330 max 296 min
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Histogram: 1 0 1 0 1 0 0 0 0 1
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Neighs: 1520.75 ave 1622 max 1353 min
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Histogram: 1 0 0 0 0 0 0 2 0 1
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Total # of neighbors = 6083
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Ave neighs/atom = 6.75889
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Neighbor list builds = 2794
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Dangerous builds = 0
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@ -1,69 +0,0 @@
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LAMMPS (10 Sep 2010)
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# Pure Cu crystal, structure created by LAMMPS, qeq off
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units metal
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atom_style charge
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dimension 3
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boundary p p p
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lattice fcc 3.615
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Lattice spacing in x,y,z = 3.615 3.615 3.615
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region box block 0 4 0 4 0 4
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create_box 1 box
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Created orthogonal box = (0 0 0) to (14.46 14.46 14.46)
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1 by 1 by 1 processor grid
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create_atoms 1 box
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Created 256 atoms
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mass 1 63.54
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pair_style comb
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pair_coeff * * ffield.comb Cu
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neighbor 0.5 bin
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neigh_modify every 1 delay 1 check yes
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#dump 1 all custom 10 tmp.dump id type xs ys zs q vx vy vz fx fy fz
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#dump_modify 1 append yes element Cu
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fix 1 all nve
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timestep 0.00020
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thermo_style custom step temp etotal pe evdwl ecoul press vol lx ly lz xz
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thermo_modify norm yes
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velocity all create 10.1 2398378
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thermo 1
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run 10
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Memory usage per processor = 2.4156 Mbytes
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Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz
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0 10.1 -3.5063151 -3.5076155 -3.5076155 0 27.496055 3023.4645 14.46 14.46 14.46 0
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1 10.099643 -3.5063151 -3.5076155 -3.5076155 0 27.512983 3023.4645 14.46 14.46 14.46 0
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2 10.098572 -3.5063151 -3.5076153 -3.5076153 0 27.563765 3023.4645 14.46 14.46 14.46 0
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3 10.096788 -3.5063151 -3.5076151 -3.5076151 0 27.64839 3023.4645 14.46 14.46 14.46 0
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4 10.094291 -3.5063151 -3.5076148 -3.5076148 0 27.766843 3023.4645 14.46 14.46 14.46 0
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5 10.09108 -3.5063151 -3.5076144 -3.5076144 0 27.919101 3023.4645 14.46 14.46 14.46 0
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6 10.087158 -3.5063151 -3.5076139 -3.5076139 0 28.105138 3023.4645 14.46 14.46 14.46 0
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7 10.082524 -3.5063151 -3.5076133 -3.5076133 0 28.324919 3023.4645 14.46 14.46 14.46 0
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8 10.077179 -3.5063151 -3.5076126 -3.5076126 0 28.578403 3023.4645 14.46 14.46 14.46 0
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9 10.071123 -3.5063151 -3.5076118 -3.5076118 0 28.865545 3023.4645 14.46 14.46 14.46 0
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10 10.06436 -3.5063151 -3.5076109 -3.5076109 0 29.186292 3023.4645 14.46 14.46 14.46 0
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Loop time of 0.803072 on 1 procs for 10 steps with 256 atoms
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Pair time (%) = 0.802078 (99.8762)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0.000501871 (0.0624939)
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Outpt time (%) = 0.000251532 (0.0313212)
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Other time (%) = 0.000240564 (0.0299555)
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Nlocal: 256 ave 256 max 256 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 4375 ave 4375 max 4375 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 0 ave 0 max 0 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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FullNghs: 172544 ave 172544 max 172544 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 172544
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Ave neighs/atom = 674
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Neighbor list builds = 0
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Dangerous builds = 0
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@ -1,69 +0,0 @@
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LAMMPS (10 Sep 2010)
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# Pure Cu crystal, structure created by LAMMPS, qeq off
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|
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units metal
|
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atom_style charge
|
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dimension 3
|
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boundary p p p
|
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|
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lattice fcc 3.615
|
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Lattice spacing in x,y,z = 3.615 3.615 3.615
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region box block 0 4 0 4 0 4
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create_box 1 box
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Created orthogonal box = (0 0 0) to (14.46 14.46 14.46)
|
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1 by 2 by 2 processor grid
|
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create_atoms 1 box
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Created 256 atoms
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mass 1 63.54
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|
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pair_style comb
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pair_coeff * * ffield.comb Cu
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|
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neighbor 0.5 bin
|
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neigh_modify every 1 delay 1 check yes
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|
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#dump 1 all custom 10 tmp.dump id type xs ys zs q vx vy vz fx fy fz
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#dump_modify 1 append yes element Cu
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fix 1 all nve
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timestep 0.00020
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|
||||
thermo_style custom step temp etotal pe evdwl ecoul press vol lx ly lz xz
|
||||
thermo_modify norm yes
|
||||
velocity all create 10.1 2398378
|
||||
thermo 1
|
||||
run 10
|
||||
Memory usage per processor = 1.90928 Mbytes
|
||||
Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz
|
||||
0 10.1 -3.5063151 -3.5076155 -3.5076155 0 27.496055 3023.4645 14.46 14.46 14.46 0
|
||||
1 10.099638 -3.5063151 -3.5076155 -3.5076155 0 27.513531 3023.4645 14.46 14.46 14.46 0
|
||||
2 10.098553 -3.5063151 -3.5076153 -3.5076153 0 27.565957 3023.4645 14.46 14.46 14.46 0
|
||||
3 10.096744 -3.5063151 -3.5076151 -3.5076151 0 27.653322 3023.4645 14.46 14.46 14.46 0
|
||||
4 10.094212 -3.5063151 -3.5076148 -3.5076148 0 27.775611 3023.4645 14.46 14.46 14.46 0
|
||||
5 10.090958 -3.5063151 -3.5076144 -3.5076144 0 27.932801 3023.4645 14.46 14.46 14.46 0
|
||||
6 10.086981 -3.5063151 -3.5076139 -3.5076139 0 28.124863 3023.4645 14.46 14.46 14.46 0
|
||||
7 10.082283 -3.5063151 -3.5076132 -3.5076132 0 28.351761 3023.4645 14.46 14.46 14.46 0
|
||||
8 10.076864 -3.5063151 -3.5076125 -3.5076125 0 28.613454 3023.4645 14.46 14.46 14.46 0
|
||||
9 10.070725 -3.5063151 -3.5076118 -3.5076118 0 28.909893 3023.4645 14.46 14.46 14.46 0
|
||||
10 10.063868 -3.5063151 -3.5076109 -3.5076109 0 29.241022 3023.4645 14.46 14.46 14.46 0
|
||||
Loop time of 0.205428 on 4 procs for 10 steps with 256 atoms
|
||||
|
||||
Pair time (%) = 0.198618 (96.685)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 0.00622982 (3.0326)
|
||||
Outpt time (%) = 0.0003618 (0.17612)
|
||||
Other time (%) = 0.000218272 (0.106252)
|
||||
|
||||
Nlocal: 64 ave 64 max 64 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 2971 ave 2971 max 2971 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 0 ave 0 max 0 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
FullNghs: 43136 ave 43136 max 43136 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 172544
|
||||
Ave neighs/atom = 674
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
|
@ -1,327 +0,0 @@
|
|||
LAMMPS (10 Sep 2010)
|
||||
# Cu2O crystal, qeq on, minimizes, then calculates elastic constants
|
||||
|
||||
units metal
|
||||
atom_style charge
|
||||
dimension 3
|
||||
boundary p p p
|
||||
|
||||
read_data data.Cu2O
|
||||
triclinic box = (0 0 0) to (25.62 25.62 25.62) with tilt (0 0 0)
|
||||
1 by 1 by 1 processor grid
|
||||
1296 atoms
|
||||
mass 1 63.54
|
||||
group type1 type 1
|
||||
864 atoms in group type1
|
||||
compute charge1 type1 property/atom q
|
||||
compute q1 type1 reduce ave c_charge1
|
||||
mass 2 16.00
|
||||
group type2 type 2
|
||||
432 atoms in group type2
|
||||
compute charge2 type2 property/atom q
|
||||
compute q2 type2 reduce ave c_charge2
|
||||
|
||||
velocity all create 1.0 277387
|
||||
|
||||
pair_style comb
|
||||
pair_coeff * * ffield.comb Cu O
|
||||
|
||||
neighbor 0.5 bin
|
||||
neigh_modify every 20 delay 0 check no
|
||||
|
||||
timestep 0.00020
|
||||
|
||||
thermo_style custom step temp etotal pe evdwl ecoul c_q1 c_q2 lx ly lz vol
|
||||
thermo_modify norm yes
|
||||
thermo 1
|
||||
fix 1 all nve
|
||||
fix 2 all qeq/comb 1 0.0001
|
||||
|
||||
#dump 1 all cfg 1 *.cfg id type xs ys zs q f_2 vx vy vz fx fy fz
|
||||
#dump_modify 1 element Cu O
|
||||
|
||||
run 2
|
||||
Memory usage per processor = 5.26942 Mbytes
|
||||
Step Temp TotEng PotEng E_vdwl E_coul q1 q2 Lx Ly Lz Volume
|
||||
0 1 -3.8383547 -3.8384838 -1.1478494 -2.6906344 0.7242049 -1.4484098 25.62 25.62 25.62 16816.568
|
||||
1 0.99888603 -3.8382346 -3.8383636 -0.98190731 -2.8564563 0.72420559 -1.4484112 25.62 25.62 25.62 16816.568
|
||||
2 0.99630818 -3.8382357 -3.8383643 -0.98190247 -2.8564619 0.72420633 -1.4484127 25.62 25.62 25.62 16816.568
|
||||
Loop time of 1.04129 on 1 procs for 2 steps with 1296 atoms
|
||||
|
||||
Pair time (%) = 0.308429 (29.62)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 0.000235796 (0.0226447)
|
||||
Outpt time (%) = 0.000169039 (0.0162337)
|
||||
Other time (%) = 0.732451 (70.3411)
|
||||
|
||||
Nlocal: 1296 ave 1296 max 1296 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 8243 ave 8243 max 8243 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 0 ave 0 max 0 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
FullNghs: 810432 ave 810432 max 810432 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 810432
|
||||
Ave neighs/atom = 625.333
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
|
||||
unfix 1
|
||||
fix 1 all box/relax aniso 0.0 vmax 0.001
|
||||
minimize 1.0e-14 1.0e-20 1000 10000
|
||||
Memory usage per processor = 6.48025 Mbytes
|
||||
Step Temp TotEng PotEng E_vdwl E_coul q1 q2 Lx Ly Lz Volume
|
||||
2 0.99630818 -3.8450156 -3.8451443 -0.9730989 -2.8720454 0.72420633 -1.4484127 25.62 25.62 25.62 16816.568
|
||||
3 0.99630818 -3.8800808 -3.8802095 -1.009222 -2.8709874 0.72420633 -1.4484127 25.62 25.62 25.62 16816.568
|
||||
4 0.99630818 -3.9076186 -3.9077472 -1.0380719 -2.8696753 0.72420633 -1.4484127 25.62 25.62 25.62 16816.568
|
||||
5 0.99630818 -3.9081376 -3.9082662 -1.03864 -2.8696263 0.72420633 -1.4484127 25.62 25.62 25.62 16816.568
|
||||
6 0.99630818 -3.9588906 -3.9590193 -1.0895472 -2.8694721 0.72420633 -1.4484127 25.62 25.62 25.62 16816.568
|
||||
7 0.99630818 -3.9852886 -3.9854173 -1.1157617 -2.8696557 0.72420633 -1.4484127 25.62 25.62 25.62 16816.568
|
||||
8 0.99630818 -4.0129842 -4.0131129 -1.1432475 -2.8698654 0.72420633 -1.4484127 25.62 25.62 25.62 16816.568
|
||||
9 0.99630818 -4.0231145 -4.0232432 -1.1532877 -2.8699555 0.72420633 -1.4484127 25.62 25.62 25.62 16816.568
|
||||
10 0.99630818 -4.02791 -4.0280386 -1.1579973 -2.8700413 0.72420633 -1.4484127 25.62 25.62 25.62 16816.568
|
||||
11 0.99630818 -4.0280518 -4.0281805 -1.1581379 -2.8700426 0.72420633 -1.4484127 25.62 25.62 25.62 16816.568
|
||||
12 0.99630818 -4.0280695 -4.0281982 -1.1581554 -2.8700428 0.72420633 -1.4484127 25.62 25.62 25.62 16816.568
|
||||
13 0.99630818 -4.0280717 -4.0282004 -1.1581576 -2.8700428 0.72420633 -1.4484127 25.62 25.62 25.62 16816.568
|
||||
14 0.99630818 -4.0280723 -4.0282009 -1.1581582 -2.8700428 0.72420633 -1.4484127 25.62 25.62 25.62 16816.568
|
||||
15 0.99630818 -4.0280725 -4.0282012 -1.1581584 -2.8700428 0.72420633 -1.4484127 25.62 25.62 25.62 16816.568
|
||||
16 0.99630818 -4.0280726 -4.0282013 -1.1581585 -2.8700428 0.72420633 -1.4484127 25.62 25.62 25.62 16816.568
|
||||
17 0.99630818 -4.0280726 -4.0282013 -1.1581585 -2.8700428 0.72420633 -1.4484127 25.62 25.62 25.62 16816.568
|
||||
18 0.99630818 -4.0280726 -4.0282013 -1.1581585 -2.8700428 0.72420633 -1.4484127 25.62 25.62 25.62 16816.568
|
||||
Loop time of 37.9121 on 1 procs for 16 steps with 1296 atoms
|
||||
|
||||
Minimization stats:
|
||||
Stopping criterion = linesearch alpha is zero
|
||||
Energy initial, next-to-last, final =
|
||||
-3.84514426755 -4.0282012744 -4.0282012744
|
||||
Force two-norm initial, final = 1.12566 354.59
|
||||
Force max component initial, final = 0.0680542 30.8647
|
||||
Final line search alpha, max atom move = 9.65579e-11 2.98023e-09
|
||||
Iterations, force evaluations = 16 199
|
||||
|
||||
Pair time (%) = 37.8379 (99.8042)
|
||||
Neigh time (%) = 0.032963 (0.086946)
|
||||
Comm time (%) = 0.0252068 (0.0664875)
|
||||
Outpt time (%) = 0.00140023 (0.00369337)
|
||||
Other time (%) = 0.0146463 (0.0386323)
|
||||
|
||||
Nlocal: 1296 ave 1296 max 1296 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 8243 ave 8243 max 8243 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 0 ave 0 max 0 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
FullNghs: 813704 ave 813704 max 813704 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 813704
|
||||
Ave neighs/atom = 627.858
|
||||
Neighbor list builds = 1
|
||||
Dangerous builds = 0
|
||||
min_modify dmax 0.2 line quadratic
|
||||
|
||||
unfix 1
|
||||
fix 1 all nve
|
||||
run 1
|
||||
Memory usage per processor = 5.44607 Mbytes
|
||||
Step Temp TotEng PotEng E_vdwl E_coul q1 q2 Lx Ly Lz Volume
|
||||
18 0.99630818 -4.0280726 -4.0282013 -1.1581585 -2.8700428 0.7227212 -1.4454424 25.62 25.62 25.62 16816.568
|
||||
19 3.8686309 -4.0477327 -4.0482323 -1.1694679 -2.8787644 0.7227191 -1.4454382 25.62 25.62 25.62 16816.568
|
||||
Loop time of 3.32369 on 1 procs for 1 steps with 1296 atoms
|
||||
|
||||
Pair time (%) = 0.185674 (5.58639)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 0.000119925 (0.00360818)
|
||||
Outpt time (%) = 8.89301e-05 (0.00267565)
|
||||
Other time (%) = 3.1378 (94.4073)
|
||||
|
||||
Nlocal: 1296 ave 1296 max 1296 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 8243 ave 8243 max 8243 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 0 ave 0 max 0 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
FullNghs: 808094 ave 808094 max 808094 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 808094
|
||||
Ave neighs/atom = 623.529
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
|
||||
unfix 1
|
||||
unfix 2
|
||||
#undump 1
|
||||
|
||||
### copy lines after this to any input script for elastic calculations ###
|
||||
## Elastic constants calculations: strain box, measure box stress
|
||||
## strain x, measure s_x, s_y, s_z, s_yz:
|
||||
## calculates C11, C12, C13 and C14
|
||||
|
||||
fix 2 all deform 1 x scale 1.0001 remap x
|
||||
compute perfx all stress/atom pair
|
||||
compute fx all reduce sum c_perfx[1] c_perfx[2] c_perfx[3] c_perfx[4] c_perfx[5] c_perfx[6]
|
||||
thermo_style custom step lx ly lz xy xz yz c_fx[1] c_fx[2] c_fx[3] c_fx[4] c_fx[5] c_fx[6]
|
||||
run 10
|
||||
Memory usage per processor = 5.70462 Mbytes
|
||||
Step Lx Ly Lz Xy Xz Yz fx[1] fx[2] fx[3] fx[4] fx[5] fx[6]
|
||||
19 25.62 25.62 25.62 0 0 0 5.0666204e+09 5.0596081e+09 4.9004674e+09 70595224 2.1842647e+08 -51704876
|
||||
20 25.620256 25.62 25.62 0 0 0 5.0666204e+09 5.0596081e+09 4.9004674e+09 70595224 2.1842647e+08 -51704876
|
||||
21 25.620512 25.62 25.62 0 0 0 5.0780322e+09 5.0657961e+09 4.9042523e+09 73543388 2.19697e+08 -51657489
|
||||
22 25.620769 25.62 25.62 0 0 0 5.0867017e+09 5.0699044e+09 4.9085171e+09 73681093 2.1987911e+08 -51575002
|
||||
23 25.621025 25.62 25.62 0 0 0 5.1007956e+09 5.0730797e+09 4.917979e+09 74625394 2.1990999e+08 -50968364
|
||||
24 25.621281 25.62 25.62 0 0 0 5.1115237e+09 5.0804205e+09 4.921687e+09 72227560 2.1967279e+08 -49677726
|
||||
25 25.621537 25.62 25.62 0 0 0 5.1222978e+09 5.0841077e+09 4.9295132e+09 72428285 2.2246503e+08 -48679354
|
||||
26 25.621793 25.62 25.62 0 0 0 5.131065e+09 5.0882489e+09 4.9338417e+09 72567373 2.2267631e+08 -48597535
|
||||
27 25.62205 25.62 25.62 0 0 0 5.1398641e+09 5.0923974e+09 4.9381968e+09 72716382 2.2291438e+08 -48515500
|
||||
28 25.622306 25.62 25.62 0 0 0 5.1486593e+09 5.0965439e+09 4.94255e+09 72865335 2.231522e+08 -48433473
|
||||
29 25.622562 25.62 25.62 0 0 0 5.1611528e+09 5.1021483e+09 4.9506026e+09 74561057 2.2611605e+08 -49311369
|
||||
Loop time of 1.98776 on 1 procs for 10 steps with 1296 atoms
|
||||
|
||||
Pair time (%) = 1.9797 (99.5944)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 0.00143671 (0.0722779)
|
||||
Outpt time (%) = 0.00591993 (0.297819)
|
||||
Other time (%) = 0.000705719 (0.0355032)
|
||||
|
||||
Nlocal: 1296 ave 1296 max 1296 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 8243 ave 8243 max 8243 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 0 ave 0 max 0 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
FullNghs: 808096 ave 808096 max 808096 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 808096
|
||||
Ave neighs/atom = 623.531
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
|
||||
## strain z, measure s_z: calculates C33
|
||||
|
||||
fix 2 all deform 1 z scale 1.0001 remap x
|
||||
compute perfz all stress/atom pair
|
||||
compute fz all reduce sum c_perfz[1] c_perfz[2] c_perfz[3] c_perfz[4] c_perfz[5] c_perfz[6]
|
||||
thermo_style custom step lx ly lz xy xz yz c_fz[1] c_fz[2] c_fz[3] c_fz[4] c_fz[5] c_fz[6]
|
||||
run 10
|
||||
Memory usage per processor = 6.22171 Mbytes
|
||||
Step Lx Ly Lz Xy Xz Yz fz[1] fz[2] fz[3] fz[4] fz[5] fz[6]
|
||||
29 25.622562 25.62 25.62 0 0 0 5.1783195e+09 5.108791e+09 4.9557997e+09 76269792 2.2951385e+08 -47585877
|
||||
30 25.622562 25.62 25.620256 0 0 0 5.1783195e+09 5.108791e+09 4.9557997e+09 76269792 2.2951385e+08 -47585877
|
||||
31 25.622562 25.62 25.620512 0 0 0 5.1827063e+09 5.1132167e+09 4.9648583e+09 76348295 2.2981035e+08 -47753595
|
||||
32 25.622562 25.62 25.620769 0 0 0 5.1906649e+09 5.117301e+09 4.9759087e+09 77445090 2.3266946e+08 -47805242
|
||||
33 25.622562 25.62 25.621025 0 0 0 5.1950697e+09 5.1217204e+09 4.9849787e+09 77523410 2.3298697e+08 -47973070
|
||||
34 25.622562 25.62 25.621281 0 0 0 5.1994282e+09 5.1291004e+09 4.9955943e+09 78728326 2.3340377e+08 -44949154
|
||||
35 25.622562 25.62 25.621537 0 0 0 5.2027588e+09 5.1351349e+09 5.008031e+09 79191566 2.3449321e+08 -42492445
|
||||
36 25.622562 25.62 25.621793 0 0 0 5.2063986e+09 5.141326e+09 5.0203298e+09 80974138 2.3486088e+08 -40118551
|
||||
37 25.622562 25.62 25.62205 0 0 0 5.2107897e+09 5.1458037e+09 5.0294446e+09 81052088 2.3517629e+08 -40223266
|
||||
38 25.622562 25.62 25.622306 0 0 0 5.215179e+09 5.1502796e+09 5.0385556e+09 81130053 2.3549144e+08 -40328037
|
||||
39 25.622562 25.62 25.622562 0 0 0 5.2195663e+09 5.1547616e+09 5.0476704e+09 81208088 2.3580644e+08 -40425131
|
||||
Loop time of 1.98733 on 1 procs for 10 steps with 1296 atoms
|
||||
|
||||
Pair time (%) = 1.97943 (99.6024)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 0.00135946 (0.0684064)
|
||||
Outpt time (%) = 0.00583458 (0.293588)
|
||||
Other time (%) = 0.00070858 (0.0356548)
|
||||
|
||||
Nlocal: 1296 ave 1296 max 1296 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 8243 ave 8243 max 8243 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 0 ave 0 max 0 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
FullNghs: 808038 ave 808038 max 808038 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 808038
|
||||
Ave neighs/atom = 623.486
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
|
||||
## strain yz, measure s_yz: calculates C44
|
||||
|
||||
fix 2 all deform 1 yz erate 0.0001 remap x
|
||||
compute perfyz all stress/atom pair
|
||||
compute fyz all reduce sum c_perfyz[1] c_perfyz[2] c_perfyz[3] c_perfyz[4] c_perfyz[5] c_perfyz[6]
|
||||
thermo_style custom step lx ly lz xy xz yz c_fyz[1] c_fyz[2] c_fyz[3] c_fyz[4] c_fyz[5] c_fyz[6]
|
||||
run 10
|
||||
Memory usage per processor = 6.7388 Mbytes
|
||||
Step Lx Ly Lz Xy Xz Yz fyz[1] fyz[2] fyz[3] fyz[4] fyz[5] fyz[6]
|
||||
39 25.622562 25.62 25.622562 0 0 0 5.2269932e+09 5.1625599e+09 5.0651692e+09 81986444 2.3600476e+08 -39437851
|
||||
40 25.622562 25.62 25.622562 0 0 5.1245124e-07 5.2269932e+09 5.1625599e+09 5.0651692e+09 81986444 2.3600476e+08 -39437851
|
||||
41 25.622562 25.62 25.622562 0 0 1.0249025e-06 5.2269934e+09 5.1625597e+09 5.065169e+09 81986459 2.3600475e+08 -39428577
|
||||
42 25.622562 25.62 25.622562 0 0 1.5373537e-06 5.2269936e+09 5.1625596e+09 5.0651688e+09 81986473 2.3600475e+08 -39419303
|
||||
43 25.622562 25.62 25.622562 0 0 2.049805e-06 5.2269937e+09 5.1625594e+09 5.0651687e+09 81986488 2.3600475e+08 -39410030
|
||||
44 25.622562 25.62 25.622562 0 0 2.5622562e-06 5.2269939e+09 5.1625592e+09 5.0651685e+09 81986502 2.3600474e+08 -39400756
|
||||
45 25.622562 25.62 25.622562 0 0 3.0747074e-06 5.226994e+09 5.1625591e+09 5.0651684e+09 81986516 2.3600474e+08 -39391482
|
||||
46 25.622562 25.62 25.622562 0 0 3.5871587e-06 5.2269942e+09 5.1625589e+09 5.0651682e+09 81986531 2.3600473e+08 -39382208
|
||||
47 25.622562 25.62 25.622562 0 0 4.0996099e-06 5.2269944e+09 5.1625588e+09 5.0651681e+09 81986545 2.3600473e+08 -39372935
|
||||
48 25.622562 25.62 25.622562 0 0 4.6120612e-06 5.2269945e+09 5.1625586e+09 5.0651679e+09 81986560 2.3600472e+08 -39363661
|
||||
49 25.622562 25.62 25.622562 0 0 5.1245124e-06 5.2269947e+09 5.1625584e+09 5.0651678e+09 81986574 2.3600472e+08 -39354387
|
||||
Loop time of 1.99046 on 1 procs for 10 steps with 1296 atoms
|
||||
|
||||
Pair time (%) = 1.98252 (99.6007)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 0.0013299 (0.0668135)
|
||||
Outpt time (%) = 0.00590801 (0.296816)
|
||||
Other time (%) = 0.000709057 (0.0356227)
|
||||
|
||||
Nlocal: 1296 ave 1296 max 1296 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 8243 ave 8243 max 8243 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 0 ave 0 max 0 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
FullNghs: 807960 ave 807960 max 807960 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 807960
|
||||
Ave neighs/atom = 623.426
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
|
||||
## strain xy, measure s_xy: calculates C66
|
||||
|
||||
fix 2 all deform 1 xy erate 0.0001 remap x
|
||||
compute perfxy all stress/atom pair
|
||||
compute fxy all reduce sum c_perfxy[1] c_perfxy[2] c_perfxy[3] c_perfxy[4] c_perfxy[5] c_perfxy[6]
|
||||
thermo_style custom step lx ly lz xy xz yz c_fxy[1] c_fxy[2] c_fxy[3] c_fxy[4] c_fxy[5] c_fxy[6]
|
||||
run 10
|
||||
Memory usage per processor = 7.25589 Mbytes
|
||||
Step Lx Ly Lz Xy Xz Yz fxy[1] fxy[2] fxy[3] fxy[4] fxy[5] fxy[6]
|
||||
49 25.622562 25.62 25.622562 0 0 5.1245124e-06 5.2269948e+09 5.1625583e+09 5.0651676e+09 81986588 2.3600471e+08 -39345113
|
||||
50 25.622562 25.62 25.622562 5.124e-07 0 5.1245124e-06 5.2269948e+09 5.1625583e+09 5.0651676e+09 81986588 2.3600471e+08 -39345113
|
||||
51 25.622562 25.62 25.622562 1.0248e-06 0 5.1245124e-06 5.2269951e+09 5.1625586e+09 5.0651678e+09 81995085 2.3600472e+08 -39345103
|
||||
52 25.622562 25.62 25.622562 1.5372e-06 0 5.1245124e-06 5.2269954e+09 5.1625589e+09 5.065168e+09 82003582 2.3600473e+08 -39345092
|
||||
53 25.622562 25.62 25.622562 2.0496e-06 0 5.1245124e-06 5.2269957e+09 5.1625592e+09 5.0651681e+09 82012078 2.3600474e+08 -39345082
|
||||
54 25.622562 25.62 25.622562 2.562e-06 0 5.1245124e-06 5.226996e+09 5.1625595e+09 5.0651683e+09 82020575 2.3600475e+08 -39345071
|
||||
55 25.622562 25.62 25.622562 3.0744e-06 0 5.1245124e-06 5.2269963e+09 5.1625598e+09 5.0651684e+09 82029071 2.3600475e+08 -39345060
|
||||
56 25.622562 25.62 25.622562 3.5868e-06 0 5.1245124e-06 5.2269965e+09 5.1625601e+09 5.0651686e+09 82037568 2.3600476e+08 -39345050
|
||||
57 25.622562 25.62 25.622562 4.0992e-06 0 5.1245124e-06 5.2269968e+09 5.1625604e+09 5.0651688e+09 82046065 2.3600477e+08 -39345039
|
||||
58 25.622562 25.62 25.622562 4.6116e-06 0 5.1245124e-06 5.2269971e+09 5.1625607e+09 5.0651689e+09 82054561 2.3600478e+08 -39345029
|
||||
59 25.622562 25.62 25.622562 5.124e-06 0 5.1245124e-06 5.2269974e+09 5.1625611e+09 5.0651691e+09 82063058 2.3600479e+08 -39345018
|
||||
Loop time of 1.99195 on 1 procs for 10 steps with 1296 atoms
|
||||
|
||||
Pair time (%) = 1.98385 (99.5936)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 0.00137019 (0.0687866)
|
||||
Outpt time (%) = 0.00599909 (0.301167)
|
||||
Other time (%) = 0.000725985 (0.036446)
|
||||
|
||||
Nlocal: 1296 ave 1296 max 1296 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 8243 ave 8243 max 8243 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 0 ave 0 max 0 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
FullNghs: 807960 ave 807960 max 807960 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 807960
|
||||
Ave neighs/atom = 623.426
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
|
@ -1,326 +0,0 @@
|
|||
LAMMPS (10 Sep 2010)
|
||||
# Cu2O crystal, qeq on, minimizes, then calculates elastic constants
|
||||
|
||||
units metal
|
||||
atom_style charge
|
||||
dimension 3
|
||||
boundary p p p
|
||||
|
||||
read_data data.Cu2O
|
||||
triclinic box = (0 0 0) to (25.62 25.62 25.62) with tilt (0 0 0)
|
||||
1 by 2 by 2 processor grid
|
||||
1296 atoms
|
||||
mass 1 63.54
|
||||
group type1 type 1
|
||||
864 atoms in group type1
|
||||
compute charge1 type1 property/atom q
|
||||
compute q1 type1 reduce ave c_charge1
|
||||
mass 2 16.00
|
||||
group type2 type 2
|
||||
432 atoms in group type2
|
||||
compute charge2 type2 property/atom q
|
||||
compute q2 type2 reduce ave c_charge2
|
||||
|
||||
velocity all create 1.0 277387
|
||||
|
||||
pair_style comb
|
||||
pair_coeff * * ffield.comb Cu O
|
||||
|
||||
neighbor 0.5 bin
|
||||
neigh_modify every 20 delay 0 check no
|
||||
|
||||
timestep 0.00020
|
||||
|
||||
thermo_style custom step temp etotal pe evdwl ecoul c_q1 c_q2 lx ly lz vol
|
||||
thermo_modify norm yes
|
||||
thermo 1
|
||||
fix 1 all nve
|
||||
fix 2 all qeq/comb 1 0.0001
|
||||
|
||||
#dump 1 all cfg 1 *.cfg id type xs ys zs q f_2 vx vy vz fx fy fz
|
||||
#dump_modify 1 element Cu O
|
||||
|
||||
run 2
|
||||
Memory usage per processor = 2.74109 Mbytes
|
||||
Step Temp TotEng PotEng E_vdwl E_coul q1 q2 Lx Ly Lz Volume
|
||||
0 1 -3.8383547 -3.8384838 -1.1478494 -2.6906344 0.72501347 -1.4500269 25.62 25.62 25.62 16816.568
|
||||
1 0.99832002 -3.8339935 -3.8341225 -0.98125918 -2.8528633 0.72501464 -1.4500293 25.62 25.62 25.62 16816.568
|
||||
2 0.99477246 -3.833995 -3.8341235 -0.98125151 -2.852872 0.72501544 -1.4500309 25.62 25.62 25.62 16816.568
|
||||
Loop time of 0.288729 on 4 procs for 2 steps with 1296 atoms
|
||||
|
||||
Pair time (%) = 0.0760593 (26.3428)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 0.0026266 (0.909709)
|
||||
Outpt time (%) = 0.000119209 (0.0412876)
|
||||
Other time (%) = 0.209924 (72.7062)
|
||||
|
||||
Nlocal: 324 ave 324 max 324 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 4943 ave 4943 max 4943 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 0 ave 0 max 0 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
FullNghs: 202608 ave 202608 max 202608 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 810432
|
||||
Ave neighs/atom = 625.333
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
|
||||
unfix 1
|
||||
fix 1 all box/relax aniso 0.0 vmax 0.001
|
||||
minimize 1.0e-14 1.0e-20 1000 10000
|
||||
Memory usage per processor = 3.84723 Mbytes
|
||||
Step Temp TotEng PotEng E_vdwl E_coul q1 q2 Lx Ly Lz Volume
|
||||
2 0.99477246 -3.8448341 -3.8449626 -0.96674173 -2.8782209 0.72501544 -1.4500309 25.62 25.62 25.62 16816.568
|
||||
3 0.99477246 -3.9331288 -3.9332573 -1.0570034 -2.8762539 0.72501544 -1.4500309 25.62 25.62 25.62 16816.568
|
||||
4 0.99477246 -3.9562422 -3.9563707 -1.0812226 -2.8751481 0.72501544 -1.4500309 25.62 25.62 25.62 16816.568
|
||||
5 0.99477246 -3.9717849 -3.9719134 -1.0973928 -2.8745206 0.72501544 -1.4500309 25.62 25.62 25.62 16816.568
|
||||
6 0.99477246 -4.005532 -4.0056605 -1.1308301 -2.8748304 0.72501544 -1.4500309 25.62 25.62 25.62 16816.568
|
||||
7 0.99477246 -4.0379349 -4.0380634 -1.1629468 -2.8751166 0.72501544 -1.4500309 25.62 25.62 25.62 16816.568
|
||||
8 0.99477246 -4.0450011 -4.0451296 -1.1699445 -2.8751851 0.72501544 -1.4500309 25.62 25.62 25.62 16816.568
|
||||
9 0.99477246 -4.0507571 -4.0508856 -1.1756297 -2.8752559 0.72501544 -1.4500309 25.62 25.62 25.62 16816.568
|
||||
10 0.99477246 -4.0508564 -4.0509849 -1.1757284 -2.8752565 0.72501544 -1.4500309 25.62 25.62 25.62 16816.568
|
||||
11 0.99477246 -4.0508626 -4.0509911 -1.1757346 -2.8752565 0.72501544 -1.4500309 25.62 25.62 25.62 16816.568
|
||||
12 0.99477246 -4.0508634 -4.0509919 -1.1757354 -2.8752565 0.72501544 -1.4500309 25.62 25.62 25.62 16816.568
|
||||
13 0.99477246 -4.0508638 -4.0509923 -1.1757358 -2.8752565 0.72501544 -1.4500309 25.62 25.62 25.62 16816.568
|
||||
14 0.99477246 -4.050864 -4.0509925 -1.1757359 -2.8752565 0.72501544 -1.4500309 25.62 25.62 25.62 16816.568
|
||||
15 0.99477246 -4.0508641 -4.0509926 -1.175736 -2.8752565 0.72501544 -1.4500309 25.62 25.62 25.62 16816.568
|
||||
16 0.99477246 -4.0508641 -4.0509926 -1.1757361 -2.8752565 0.72501544 -1.4500309 25.62 25.62 25.62 16816.568
|
||||
17 0.99477246 -4.0508641 -4.0509926 -1.1757361 -2.8752565 0.72501544 -1.4500309 25.62 25.62 25.62 16816.568
|
||||
Loop time of 10.4712 on 4 procs for 15 steps with 1296 atoms
|
||||
|
||||
Minimization stats:
|
||||
Stopping criterion = linesearch alpha is zero
|
||||
Energy initial, next-to-last, final =
|
||||
-3.84496260627 -4.05099260652 -4.05099260652
|
||||
Force two-norm initial, final = 1.37252 563.015
|
||||
Force max component initial, final = 0.0640139 27.8548
|
||||
Final line search alpha, max atom move = 2.67479e-11 7.45058e-10
|
||||
Iterations, force evaluations = 15 209
|
||||
|
||||
Pair time (%) = 10.2545 (97.9304)
|
||||
Neigh time (%) = 0.0078572 (0.0750361)
|
||||
Comm time (%) = 0.199412 (1.90438)
|
||||
Outpt time (%) = 0.00102431 (0.00978209)
|
||||
Other time (%) = 0.00842124 (0.0804226)
|
||||
|
||||
Nlocal: 324 ave 324 max 324 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 4943 ave 4943 max 4943 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 0 ave 0 max 0 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
FullNghs: 202723 ave 202756 max 202676 min
|
||||
Histogram: 1 0 0 0 0 0 2 0 0 1
|
||||
|
||||
Total # of neighbors = 810892
|
||||
Ave neighs/atom = 625.688
|
||||
Neighbor list builds = 1
|
||||
Dangerous builds = 0
|
||||
min_modify dmax 0.2 line quadratic
|
||||
|
||||
unfix 1
|
||||
fix 1 all nve
|
||||
run 1
|
||||
Memory usage per processor = 2.89911 Mbytes
|
||||
Step Temp TotEng PotEng E_vdwl E_coul q1 q2 Lx Ly Lz Volume
|
||||
17 0.99477246 -4.0508641 -4.0509926 -1.1757361 -2.8752565 0.72253831 -1.4450766 25.62 25.62 25.62 16816.568
|
||||
18 7.114323 -4.0761945 -4.0771134 -1.193343 -2.8837705 0.72253678 -1.4450736 25.62 25.62 25.62 16816.568
|
||||
Loop time of 0.916048 on 4 procs for 1 steps with 1296 atoms
|
||||
|
||||
Pair time (%) = 0.048351 (5.27821)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 0.00105679 (0.115364)
|
||||
Outpt time (%) = 6.78301e-05 (0.00740464)
|
||||
Other time (%) = 0.866573 (94.599)
|
||||
|
||||
Nlocal: 324 ave 324 max 324 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 4943 ave 4943 max 4943 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 0 ave 0 max 0 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
FullNghs: 201748 ave 201757 max 201738 min
|
||||
Histogram: 1 1 0 0 0 0 0 0 1 1
|
||||
|
||||
Total # of neighbors = 806990
|
||||
Ave neighs/atom = 622.677
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
|
||||
unfix 1
|
||||
unfix 2
|
||||
#undump 1
|
||||
|
||||
### copy lines after this to any input script for elastic calculations ###
|
||||
## Elastic constants calculations: strain box, measure box stress
|
||||
## strain x, measure s_x, s_y, s_z, s_yz:
|
||||
## calculates C11, C12, C13 and C14
|
||||
|
||||
fix 2 all deform 1 x scale 1.0001 remap x
|
||||
compute perfx all stress/atom pair
|
||||
compute fx all reduce sum c_perfx[1] c_perfx[2] c_perfx[3] c_perfx[4] c_perfx[5] c_perfx[6]
|
||||
thermo_style custom step lx ly lz xy xz yz c_fx[1] c_fx[2] c_fx[3] c_fx[4] c_fx[5] c_fx[6]
|
||||
run 10
|
||||
Memory usage per processor = 3.13614 Mbytes
|
||||
Step Lx Ly Lz Xy Xz Yz fx[1] fx[2] fx[3] fx[4] fx[5] fx[6]
|
||||
18 25.62 25.62 25.62 0 0 0 1.0892038e+10 1.0740398e+10 1.0875654e+10 -4.1657231e+08 -3.2597027e+08 -5.6535359e+08
|
||||
19 25.620256 25.62 25.62 0 0 0 1.0892038e+10 1.0740398e+10 1.0875654e+10 -4.1657231e+08 -3.2597027e+08 -5.6535359e+08
|
||||
20 25.620512 25.62 25.62 0 0 0 1.0899141e+10 1.0744214e+10 1.0879445e+10 -4.1596453e+08 -3.2514097e+08 -5.6536201e+08
|
||||
21 25.620769 25.62 25.62 0 0 0 1.0905142e+10 1.0749333e+10 1.0876328e+10 -4.1838332e+08 -3.2385645e+08 -5.647438e+08
|
||||
22 25.621025 25.62 25.62 0 0 0 1.0912257e+10 1.0753166e+10 1.0880115e+10 -4.1779994e+08 -3.2302553e+08 -5.6475211e+08
|
||||
23 25.621281 25.62 25.62 0 0 0 1.091957e+10 1.0751071e+10 1.0883695e+10 -4.1797662e+08 -3.1957194e+08 -5.6487162e+08
|
||||
24 25.621537 25.62 25.62 0 0 0 1.0926732e+10 1.0754906e+10 1.088753e+10 -4.1740156e+08 -3.1875177e+08 -5.6487997e+08
|
||||
25 25.621793 25.62 25.62 0 0 0 1.0933913e+10 1.0758761e+10 1.089136e+10 -4.1685111e+08 -3.1793127e+08 -5.6488831e+08
|
||||
26 25.62205 25.62 25.62 0 0 0 1.0941091e+10 1.076262e+10 1.0895187e+10 -4.1629369e+08 -3.1711048e+08 -5.648966e+08
|
||||
27 25.622306 25.62 25.62 0 0 0 1.0951052e+10 1.0766438e+10 1.0901765e+10 -4.1436443e+08 -3.1384011e+08 -5.6331163e+08
|
||||
28 25.622562 25.62 25.62 0 0 0 1.0958258e+10 1.0770313e+10 1.0905604e+10 -4.1378011e+08 -3.1299797e+08 -5.6331987e+08
|
||||
Loop time of 0.533324 on 4 procs for 10 steps with 1296 atoms
|
||||
|
||||
Pair time (%) = 0.514122 (96.3996)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 0.0099259 (1.86114)
|
||||
Outpt time (%) = 0.00880551 (1.65106)
|
||||
Other time (%) = 0.000470638 (0.0882462)
|
||||
|
||||
Nlocal: 324 ave 324 max 324 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 4943 ave 4943 max 4943 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 0 ave 0 max 0 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
FullNghs: 201742 ave 201753 max 201731 min
|
||||
Histogram: 1 1 0 0 0 0 0 1 0 1
|
||||
|
||||
Total # of neighbors = 806966
|
||||
Ave neighs/atom = 622.659
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
|
||||
## strain z, measure s_z: calculates C33
|
||||
|
||||
fix 2 all deform 1 z scale 1.0001 remap x
|
||||
compute perfz all stress/atom pair
|
||||
compute fz all reduce sum c_perfz[1] c_perfz[2] c_perfz[3] c_perfz[4] c_perfz[5] c_perfz[6]
|
||||
thermo_style custom step lx ly lz xy xz yz c_fz[1] c_fz[2] c_fz[3] c_fz[4] c_fz[5] c_fz[6]
|
||||
run 10
|
||||
Memory usage per processor = 3.6102 Mbytes
|
||||
Step Lx Ly Lz Xy Xz Yz fz[1] fz[2] fz[3] fz[4] fz[5] fz[6]
|
||||
28 25.622562 25.62 25.62 0 0 0 1.0969108e+10 1.0776351e+10 1.0909416e+10 -4.1061488e+08 -3.1371645e+08 -5.6178712e+08
|
||||
29 25.622562 25.62 25.620256 0 0 0 1.0969108e+10 1.0776351e+10 1.0909416e+10 -4.1061488e+08 -3.1371645e+08 -5.6178712e+08
|
||||
30 25.622562 25.62 25.620512 0 0 0 1.097294e+10 1.0778748e+10 1.0915128e+10 -4.1060482e+08 -3.1282771e+08 -5.6130347e+08
|
||||
31 25.622562 25.62 25.620769 0 0 0 1.0976638e+10 1.0781014e+10 1.0920933e+10 -4.1046071e+08 -3.1184877e+08 -5.609166e+08
|
||||
32 25.622562 25.62 25.621025 0 0 0 1.0980462e+10 1.0783445e+10 1.092667e+10 -4.1045087e+08 -3.109589e+08 -5.6047379e+08
|
||||
33 25.622562 25.62 25.621281 0 0 0 1.0984282e+10 1.0785872e+10 1.0932398e+10 -4.1044094e+08 -3.1006866e+08 -5.6003051e+08
|
||||
34 25.622562 25.62 25.621537 0 0 0 1.0988097e+10 1.0788295e+10 1.0938118e+10 -4.1043093e+08 -3.0917807e+08 -5.5958676e+08
|
||||
35 25.622562 25.62 25.621793 0 0 0 1.0989958e+10 1.0791836e+10 1.0946731e+10 -4.0903817e+08 -3.0956218e+08 -5.564663e+08
|
||||
36 25.622562 25.62 25.62205 0 0 0 1.0993763e+10 1.0794313e+10 1.0952493e+10 -4.0902768e+08 -3.0867043e+08 -5.5595977e+08
|
||||
37 25.622562 25.62 25.622306 0 0 0 1.0997796e+10 1.0800514e+10 1.0960626e+10 -4.1062706e+08 -3.0616288e+08 -5.5285248e+08
|
||||
38 25.622562 25.62 25.622562 0 0 0 1.100159e+10 1.0803004e+10 1.0966391e+10 -4.106164e+08 -3.0527032e+08 -5.5232327e+08
|
||||
Loop time of 0.534888 on 4 procs for 10 steps with 1296 atoms
|
||||
|
||||
Pair time (%) = 0.514322 (96.1551)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 0.010804 (2.01986)
|
||||
Outpt time (%) = 0.00927335 (1.7337)
|
||||
Other time (%) = 0.00048846 (0.0913201)
|
||||
|
||||
Nlocal: 324 ave 324 max 324 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 4943 ave 4943 max 4943 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 0 ave 0 max 0 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
FullNghs: 201720 ave 201727 max 201712 min
|
||||
Histogram: 1 0 0 0 1 0 1 0 0 1
|
||||
|
||||
Total # of neighbors = 806880
|
||||
Ave neighs/atom = 622.593
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
|
||||
## strain yz, measure s_yz: calculates C44
|
||||
|
||||
fix 2 all deform 1 yz erate 0.0001 remap x
|
||||
compute perfyz all stress/atom pair
|
||||
compute fyz all reduce sum c_perfyz[1] c_perfyz[2] c_perfyz[3] c_perfyz[4] c_perfyz[5] c_perfyz[6]
|
||||
thermo_style custom step lx ly lz xy xz yz c_fyz[1] c_fyz[2] c_fyz[3] c_fyz[4] c_fyz[5] c_fyz[6]
|
||||
run 10
|
||||
Memory usage per processor = 4.08426 Mbytes
|
||||
Step Lx Ly Lz Xy Xz Yz fyz[1] fyz[2] fyz[3] fyz[4] fyz[5] fyz[6]
|
||||
38 25.622562 25.62 25.622562 0 0 0 1.1005379e+10 1.0805491e+10 1.0972147e+10 -4.1060564e+08 -3.0437741e+08 -5.5179361e+08
|
||||
39 25.622562 25.62 25.622562 0 0 5.1245124e-07 1.1005379e+10 1.0805491e+10 1.0972147e+10 -4.1060564e+08 -3.0437741e+08 -5.5179361e+08
|
||||
40 25.622562 25.62 25.622562 0 0 1.0249025e-06 1.1005379e+10 1.0805492e+10 1.0972148e+10 -4.1060571e+08 -3.0437748e+08 -5.5178965e+08
|
||||
41 25.622562 25.62 25.622562 0 0 1.5373537e-06 1.1005379e+10 1.0805493e+10 1.0972149e+10 -4.1060578e+08 -3.0437754e+08 -5.517857e+08
|
||||
42 25.622562 25.62 25.622562 0 0 2.049805e-06 1.1005379e+10 1.0805494e+10 1.097215e+10 -4.1060584e+08 -3.0437761e+08 -5.5178174e+08
|
||||
43 25.622562 25.62 25.622562 0 0 2.5622562e-06 1.1005379e+10 1.0805495e+10 1.0972151e+10 -4.1060591e+08 -3.0437767e+08 -5.5177778e+08
|
||||
44 25.622562 25.62 25.622562 0 0 3.0747074e-06 1.1005379e+10 1.0805496e+10 1.0972152e+10 -4.1060598e+08 -3.0437774e+08 -5.5177383e+08
|
||||
45 25.622562 25.62 25.622562 0 0 3.5871587e-06 1.1005379e+10 1.0805497e+10 1.0972153e+10 -4.1060605e+08 -3.043778e+08 -5.5176987e+08
|
||||
46 25.622562 25.62 25.622562 0 0 4.0996099e-06 1.1005379e+10 1.0805499e+10 1.0972155e+10 -4.1060611e+08 -3.0437787e+08 -5.5176591e+08
|
||||
47 25.622562 25.62 25.622562 0 0 4.6120612e-06 1.1005379e+10 1.08055e+10 1.0972156e+10 -4.1060618e+08 -3.0437793e+08 -5.5176196e+08
|
||||
48 25.622562 25.62 25.622562 0 0 5.1245124e-06 1.1005379e+10 1.0805501e+10 1.0972157e+10 -4.1060625e+08 -3.04378e+08 -5.51758e+08
|
||||
Loop time of 0.533103 on 4 procs for 10 steps with 1296 atoms
|
||||
|
||||
Pair time (%) = 0.513711 (96.3624)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 0.0100555 (1.88622)
|
||||
Outpt time (%) = 0.00887442 (1.66467)
|
||||
Other time (%) = 0.000462472 (0.086751)
|
||||
|
||||
Nlocal: 324 ave 324 max 324 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 4943 ave 4943 max 4943 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 0 ave 0 max 0 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
FullNghs: 201700 ave 201709 max 201693 min
|
||||
Histogram: 1 1 0 0 0 1 0 0 0 1
|
||||
|
||||
Total # of neighbors = 806800
|
||||
Ave neighs/atom = 622.531
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
|
||||
## strain xy, measure s_xy: calculates C66
|
||||
|
||||
fix 2 all deform 1 xy erate 0.0001 remap x
|
||||
compute perfxy all stress/atom pair
|
||||
compute fxy all reduce sum c_perfxy[1] c_perfxy[2] c_perfxy[3] c_perfxy[4] c_perfxy[5] c_perfxy[6]
|
||||
thermo_style custom step lx ly lz xy xz yz c_fxy[1] c_fxy[2] c_fxy[3] c_fxy[4] c_fxy[5] c_fxy[6]
|
||||
run 10
|
||||
Memory usage per processor = 4.55832 Mbytes
|
||||
Step Lx Ly Lz Xy Xz Yz fxy[1] fxy[2] fxy[3] fxy[4] fxy[5] fxy[6]
|
||||
48 25.622562 25.62 25.622562 0 0 5.1245124e-06 1.1005379e+10 1.0805502e+10 1.0972158e+10 -4.1060631e+08 -3.0437806e+08 -5.5175405e+08
|
||||
49 25.622562 25.62 25.622562 5.124e-07 0 5.1245124e-06 1.1005379e+10 1.0805502e+10 1.0972158e+10 -4.1060631e+08 -3.0437806e+08 -5.5175405e+08
|
||||
50 25.622562 25.62 25.622562 1.0248e-06 0 5.1245124e-06 1.100538e+10 1.0805503e+10 1.0972158e+10 -4.1059958e+08 -3.0437804e+08 -5.517541e+08
|
||||
51 25.622562 25.62 25.622562 1.5372e-06 0 5.1245124e-06 1.1005381e+10 1.0805504e+10 1.0972158e+10 -4.1059285e+08 -3.0437801e+08 -5.5175416e+08
|
||||
52 25.622562 25.62 25.622562 2.0496e-06 0 5.1245124e-06 1.1005383e+10 1.0805505e+10 1.0972158e+10 -4.1058612e+08 -3.0437798e+08 -5.5175422e+08
|
||||
53 25.622562 25.62 25.622562 2.562e-06 0 5.1245124e-06 1.1005384e+10 1.0805507e+10 1.0972158e+10 -4.1057939e+08 -3.0437796e+08 -5.5175428e+08
|
||||
54 25.622562 25.62 25.622562 3.0744e-06 0 5.1245124e-06 1.1005385e+10 1.0805508e+10 1.0972158e+10 -4.1057266e+08 -3.0437793e+08 -5.5175434e+08
|
||||
55 25.622562 25.62 25.622562 3.5868e-06 0 5.1245124e-06 1.1005386e+10 1.0805509e+10 1.0972158e+10 -4.1056593e+08 -3.0437791e+08 -5.517544e+08
|
||||
56 25.622562 25.62 25.622562 4.0992e-06 0 5.1245124e-06 1.1005387e+10 1.080551e+10 1.0972158e+10 -4.1055919e+08 -3.0437788e+08 -5.5175446e+08
|
||||
57 25.622562 25.62 25.622562 4.6116e-06 0 5.1245124e-06 1.1005389e+10 1.0805512e+10 1.0972158e+10 -4.1055246e+08 -3.0437786e+08 -5.5175452e+08
|
||||
58 25.622562 25.62 25.622562 5.124e-06 0 5.1245124e-06 1.100539e+10 1.0805513e+10 1.0972158e+10 -4.1054573e+08 -3.0437783e+08 -5.5175458e+08
|
||||
Loop time of 0.543851 on 4 procs for 10 steps with 1296 atoms
|
||||
|
||||
Pair time (%) = 0.518498 (95.3382)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 0.014644 (2.69264)
|
||||
Outpt time (%) = 0.01017 (1.87001)
|
||||
Other time (%) = 0.000539184 (0.0991418)
|
||||
|
||||
Nlocal: 324 ave 324 max 324 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 4943 ave 4943 max 4943 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 0 ave 0 max 0 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
FullNghs: 201700 ave 201709 max 201693 min
|
||||
Histogram: 1 1 0 0 0 1 0 0 0 1
|
||||
|
||||
Total # of neighbors = 806800
|
||||
Ave neighs/atom = 622.531
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
|
@ -1,69 +0,0 @@
|
|||
LAMMPS (10 Sep 2010)
|
||||
# Pure Si crystal, structure created by LAMMPS, qeq off
|
||||
|
||||
units metal
|
||||
atom_style charge
|
||||
dimension 3
|
||||
boundary p p p
|
||||
|
||||
lattice diamond 5.43
|
||||
Lattice spacing in x,y,z = 5.43 5.43 5.43
|
||||
region box block 0 4 0 4 0 4
|
||||
create_box 1 box
|
||||
Created orthogonal box = (0 0 0) to (21.72 21.72 21.72)
|
||||
1 by 1 by 1 processor grid
|
||||
create_atoms 1 box
|
||||
Created 512 atoms
|
||||
mass 1 29.0
|
||||
|
||||
pair_style comb
|
||||
pair_coeff * * ffield.comb Si
|
||||
|
||||
neighbor 0.5 bin
|
||||
neigh_modify every 1 delay 1 check yes
|
||||
|
||||
#dump 1 all cfg 10 *.cfg id type xs ys zs q vx vy vz fx fy fz
|
||||
#dump_modify 1 append yes element Si
|
||||
|
||||
fix 1 all nve
|
||||
timestep 0.00020
|
||||
|
||||
thermo_style custom step temp etotal pe evdwl ecoul press vol lx ly lz xz
|
||||
thermo_modify norm yes
|
||||
velocity all create 10.1 2398378
|
||||
thermo 1
|
||||
run 10
|
||||
Memory usage per processor = 2.79613 Mbytes
|
||||
Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz
|
||||
0 10.1 -4.6284152 -4.6297182 -4.6297182 0 1140.7851 10246.592 21.72 21.72 21.72 0
|
||||
1 10.097843 -4.6284152 -4.6297179 -4.6297179 0 1140.8131 10246.592 21.72 21.72 21.72 0
|
||||
2 10.091376 -4.6284152 -4.6297171 -4.6297171 0 1140.8972 10246.592 21.72 21.72 21.72 0
|
||||
3 10.080606 -4.6284152 -4.6297157 -4.6297157 0 1141.0373 10246.592 21.72 21.72 21.72 0
|
||||
4 10.065546 -4.6284152 -4.6297137 -4.6297137 0 1141.233 10246.592 21.72 21.72 21.72 0
|
||||
5 10.046214 -4.6284152 -4.6297113 -4.6297113 0 1141.4842 10246.592 21.72 21.72 21.72 0
|
||||
6 10.022634 -4.6284152 -4.6297082 -4.6297082 0 1141.7906 10246.592 21.72 21.72 21.72 0
|
||||
7 9.9948348 -4.6284152 -4.6297046 -4.6297046 0 1142.1515 10246.592 21.72 21.72 21.72 0
|
||||
8 9.9628496 -4.6284152 -4.6297005 -4.6297005 0 1142.5666 10246.592 21.72 21.72 21.72 0
|
||||
9 9.9267173 -4.6284152 -4.6296958 -4.6296958 0 1143.0353 10246.592 21.72 21.72 21.72 0
|
||||
10 9.8864817 -4.6284152 -4.6296906 -4.6296906 0 1143.5568 10246.592 21.72 21.72 21.72 0
|
||||
Loop time of 0.449604 on 1 procs for 10 steps with 512 atoms
|
||||
|
||||
Pair time (%) = 0.448338 (99.7185)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 0.000591993 (0.13167)
|
||||
Outpt time (%) = 0.000294924 (0.0655963)
|
||||
Other time (%) = 0.000378847 (0.0842624)
|
||||
|
||||
Nlocal: 512 ave 512 max 512 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 4861 ave 4861 max 4861 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 0 ave 0 max 0 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
FullNghs: 212992 ave 212992 max 212992 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 212992
|
||||
Ave neighs/atom = 416
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
|
@ -1,69 +0,0 @@
|
|||
LAMMPS (10 Sep 2010)
|
||||
# Pure Si crystal, structure created by LAMMPS, qeq off
|
||||
|
||||
units metal
|
||||
atom_style charge
|
||||
dimension 3
|
||||
boundary p p p
|
||||
|
||||
lattice diamond 5.43
|
||||
Lattice spacing in x,y,z = 5.43 5.43 5.43
|
||||
region box block 0 4 0 4 0 4
|
||||
create_box 1 box
|
||||
Created orthogonal box = (0 0 0) to (21.72 21.72 21.72)
|
||||
1 by 2 by 2 processor grid
|
||||
create_atoms 1 box
|
||||
Created 512 atoms
|
||||
mass 1 29.0
|
||||
|
||||
pair_style comb
|
||||
pair_coeff * * ffield.comb Si
|
||||
|
||||
neighbor 0.5 bin
|
||||
neigh_modify every 1 delay 1 check yes
|
||||
|
||||
#dump 1 all cfg 10 *.cfg id type xs ys zs q vx vy vz fx fy fz
|
||||
#dump_modify 1 append yes element Si
|
||||
|
||||
fix 1 all nve
|
||||
timestep 0.00020
|
||||
|
||||
thermo_style custom step temp etotal pe evdwl ecoul press vol lx ly lz xz
|
||||
thermo_modify norm yes
|
||||
velocity all create 10.1 2398378
|
||||
thermo 1
|
||||
run 10
|
||||
Memory usage per processor = 1.94715 Mbytes
|
||||
Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz
|
||||
0 10.1 -4.6284152 -4.6297182 -4.6297182 0 1140.7851 10246.592 21.72 21.72 21.72 0
|
||||
1 10.097841 -4.6284152 -4.6297179 -4.6297179 0 1140.8134 10246.592 21.72 21.72 21.72 0
|
||||
2 10.091367 -4.6284152 -4.6297171 -4.6297171 0 1140.8983 10246.592 21.72 21.72 21.72 0
|
||||
3 10.080586 -4.6284152 -4.6297157 -4.6297157 0 1141.0397 10246.592 21.72 21.72 21.72 0
|
||||
4 10.065511 -4.6284152 -4.6297137 -4.6297137 0 1141.2373 10246.592 21.72 21.72 21.72 0
|
||||
5 10.046161 -4.6284152 -4.6297112 -4.6297112 0 1141.4909 10246.592 21.72 21.72 21.72 0
|
||||
6 10.02256 -4.6284152 -4.6297082 -4.6297082 0 1141.8001 10246.592 21.72 21.72 21.72 0
|
||||
7 9.9947353 -4.6284152 -4.6297046 -4.6297046 0 1142.1645 10246.592 21.72 21.72 21.72 0
|
||||
8 9.9627224 -4.6284152 -4.6297005 -4.6297005 0 1142.5835 10246.592 21.72 21.72 21.72 0
|
||||
9 9.9265602 -4.6284152 -4.6296958 -4.6296958 0 1143.0565 10246.592 21.72 21.72 21.72 0
|
||||
10 9.8862927 -4.6284152 -4.6296906 -4.6296906 0 1143.5829 10246.592 21.72 21.72 21.72 0
|
||||
Loop time of 0.115614 on 4 procs for 10 steps with 512 atoms
|
||||
|
||||
Pair time (%) = 0.110878 (95.9038)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 0.00417262 (3.6091)
|
||||
Outpt time (%) = 0.000346124 (0.299379)
|
||||
Other time (%) = 0.000217021 (0.187711)
|
||||
|
||||
Nlocal: 128 ave 128 max 128 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 3073 ave 3073 max 3073 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 0 ave 0 max 0 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
FullNghs: 53248 ave 53248 max 53248 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 212992
|
||||
Ave neighs/atom = 416
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
|
@ -1,268 +0,0 @@
|
|||
LAMMPS (10 Sep 2010)
|
||||
# Pure Si crystal, qeq off, calculates stress-strain, no out.*.cfg
|
||||
|
||||
units metal
|
||||
atom_style charge
|
||||
dimension 3
|
||||
boundary p p p
|
||||
|
||||
lattice diamond 5.431
|
||||
Lattice spacing in x,y,z = 5.431 5.431 5.431
|
||||
region box block 0 4 0 4 0 4
|
||||
create_box 1 box
|
||||
Created orthogonal box = (0 0 0) to (21.724 21.724 21.724)
|
||||
1 by 1 by 1 processor grid
|
||||
create_atoms 1 box
|
||||
Created 512 atoms
|
||||
mass 1 29.0
|
||||
change_box triclinic
|
||||
|
||||
velocity all create 1.0 277387
|
||||
|
||||
pair_style comb
|
||||
pair_coeff * * ffield.comb Si
|
||||
|
||||
neighbor 0.5 bin
|
||||
neigh_modify every 20 delay 0 check no
|
||||
|
||||
fix 1 all box/relax aniso 0.0 vmax 0.001
|
||||
timestep 0.00020
|
||||
|
||||
thermo_style custom step temp etotal pe evdwl ecoul #lx ly lz vol pxx pyy pzz
|
||||
thermo_modify norm yes
|
||||
thermo 1
|
||||
minimize 1.0e-14 1.0e-20 1000 10000
|
||||
Memory usage per processor = 3.48277 Mbytes
|
||||
Step Temp TotEng PotEng E_vdwl E_coul
|
||||
0 1 -4.6295947 -4.6297237 -4.6297237 0
|
||||
1 1 -4.6295947 -4.6297237 -4.6297237 0
|
||||
Loop time of 0.134912 on 1 procs for 1 steps with 512 atoms
|
||||
|
||||
Minimization stats:
|
||||
Stopping criterion = linesearch alpha is zero
|
||||
Energy initial, next-to-last, final =
|
||||
-4.62972371535 -4.62972371535 -4.62972371535
|
||||
Force two-norm initial, final = 8.18751e-13 8.09492e-13
|
||||
Force max component initial, final = 6.66134e-14 6.32272e-14
|
||||
Final line search alpha, max atom move = 0.5 3.16136e-14
|
||||
Iterations, force evaluations = 1 2
|
||||
|
||||
Pair time (%) = 0.134555 (99.7354)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 0.000179768 (0.133248)
|
||||
Outpt time (%) = 0 (0)
|
||||
Other time (%) = 0.000177145 (0.131304)
|
||||
|
||||
Nlocal: 512 ave 512 max 512 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 4861 ave 4861 max 4861 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 0 ave 0 max 0 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
FullNghs: 212992 ave 212992 max 212992 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 212992
|
||||
Ave neighs/atom = 416
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
min_modify dmax 0.2 line quadratic
|
||||
|
||||
unfix 1
|
||||
run 1
|
||||
Memory usage per processor = 2.56725 Mbytes
|
||||
Step Temp TotEng PotEng E_vdwl E_coul
|
||||
1 1 -4.6295947 -4.6297237 -4.6297237 0
|
||||
2 1 -4.6295947 -4.6297237 -4.6297237 0
|
||||
Loop time of 0.0448859 on 1 procs for 1 steps with 512 atoms
|
||||
|
||||
Pair time (%) = 0.0447719 (99.7461)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 7.10487e-05 (0.158288)
|
||||
Outpt time (%) = 2.5034e-05 (0.0557724)
|
||||
Other time (%) = 1.78814e-05 (0.0398375)
|
||||
|
||||
Nlocal: 512 ave 512 max 512 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 4861 ave 4861 max 4861 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 0 ave 0 max 0 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
FullNghs: 212992 ave 212992 max 212992 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 212992
|
||||
Ave neighs/atom = 416
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
|
||||
### copy lines after this to any input script for elastic calculations ###
|
||||
## Elastic constants calculations: strain box, measure box stress
|
||||
## strain x, measure s_x, s_y, s_z, s_yz:
|
||||
## calculates C11, C12, C13 and C14
|
||||
|
||||
fix 2 all deform 1 x scale 1.0001 remap x
|
||||
compute perfx all stress/atom pair
|
||||
compute fx all reduce sum c_perfx[1] c_perfx[2] c_perfx[3] c_perfx[4] c_perfx[5] c_perfx[6]
|
||||
thermo_style custom step lx ly lz xy xz yz c_fx[1] c_fx[2] c_fx[3] c_fx[4] c_fx[5] c_fx[6]
|
||||
run 10
|
||||
Memory usage per processor = 3.02501 Mbytes
|
||||
Step Lx Ly Lz Xy Xz Yz fx[1] fx[2] fx[3] fx[4] fx[5] fx[6]
|
||||
2 21.724 21.724 21.724 0 0 0 -5425983.8 -5425983.8 -5425983.8 -1.380202e-06 -2.066638e-07 -4.8449707e-07
|
||||
3 21.724217 21.724 21.724 0 0 0 -5425983.8 -5425983.8 -5425983.8 -1.1348203e-06 -5.9482548e-07 -2.0027504e-07
|
||||
4 21.724434 21.724 21.724 0 0 0 -5279693.4 -5348513.8 -5348513.8 -9.1963318e-07 -8.9426342e-07 1.0008675e-06
|
||||
5 21.724652 21.724 21.724 0 0 0 -5133403.6 -5271047.4 -5271047.4 -3.7786702e-07 2.9356799e-07 4.8840963e-06
|
||||
6 21.724869 21.724 21.724 0 0 0 -4987114.6 -5193584.5 -5193584.5 3.1844488e-07 8.8839718e-07 -3.7942567e-06
|
||||
7 21.725086 21.724 21.724 0 0 0 -4840826.3 -5116125.1 -5116125.1 3.8943201e-06 4.5897093e-06 3.76298e-06
|
||||
8 21.725303 21.724 21.724 0 0 0 -4694538.7 -5038669.3 -5038669.3 -5.7317262e-08 1.8387327e-07 5.6529043e-06
|
||||
9 21.725521 21.724 21.724 0 0 0 -4548251.8 -4961217.1 -4961217.1 -5.9761593e-07 -1.0505879e-07 6.5854484e-06
|
||||
10 21.725738 21.724 21.724 0 0 0 -4401965.7 -4883768.3 -4883768.3 6.3468853e-08 -2.5671404e-07 5.5647142e-06
|
||||
11 21.725955 21.724 21.724 0 0 0 -4255680.2 -4806323.1 -4806323.1 7.702644e-07 4.5108578e-07 1.1098137e-06
|
||||
12 21.726172 21.724 21.724 0 0 0 -4109395.5 -4728881.5 -4728881.5 1.6000621e-06 2.1581596e-06 2.9595563e-06
|
||||
Loop time of 0.482692 on 1 procs for 10 steps with 512 atoms
|
||||
|
||||
Pair time (%) = 0.478878 (99.2099)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 0.00067544 (0.139932)
|
||||
Outpt time (%) = 0.00287127 (0.594846)
|
||||
Other time (%) = 0.000267267 (0.0553701)
|
||||
|
||||
Nlocal: 512 ave 512 max 512 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 4861 ave 4861 max 4861 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 0 ave 0 max 0 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
FullNghs: 212992 ave 212992 max 212992 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 212992
|
||||
Ave neighs/atom = 416
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
|
||||
## strain z, measure s_z: calculates C33
|
||||
|
||||
fix 2 all deform 1 z scale 1.0001 remap x
|
||||
compute perfz all stress/atom pair
|
||||
compute fz all reduce sum c_perfz[1] c_perfz[2] c_perfz[3] c_perfz[4] c_perfz[5] c_perfz[6]
|
||||
thermo_style custom step lx ly lz xy xz yz c_fz[1] c_fz[2] c_fz[3] c_fz[4] c_fz[5] c_fz[6]
|
||||
run 10
|
||||
Memory usage per processor = 3.48277 Mbytes
|
||||
Step Lx Ly Lz Xy Xz Yz fz[1] fz[2] fz[3] fz[4] fz[5] fz[6]
|
||||
12 21.726172 21.724 21.724 0 0 0 -3963111.5 -4651443.4 -4651443.4 -1.1992341e-06 3.1115561e-07 -6.2071033e-07
|
||||
13 21.726172 21.724 21.724217 0 0 0 -3963111.5 -4651443.4 -4651443.4 -7.4920817e-07 -5.2639829e-07 -9.6535506e-08
|
||||
14 21.726172 21.724 21.724434 0 0 0 -3885669.2 -4573998.1 -4505180.6 1.3124419e-06 6.9877995e-06 1.1820171e-06
|
||||
15 21.726172 21.724 21.724652 0 0 0 -3808230.4 -4496556.3 -4358918.6 4.0593903e-06 1.679829e-07 -1.5052609e-06
|
||||
16 21.726172 21.724 21.724869 0 0 0 -3730795.2 -4419118.1 -4212657.2 3.4907165e-06 -1.5391206e-07 1.8415751e-06
|
||||
17 21.726172 21.724 21.725086 0 0 0 -3653363.5 -4341683.4 -4066396.6 3.2547289e-06 -1.3956811e-06 7.3668746e-06
|
||||
18 21.726172 21.724 21.725303 0 0 0 -3575935.4 -4264252.2 -3920136.7 5.1108676e-06 5.5504025e-07 -8.691716e-07
|
||||
19 21.726172 21.724 21.725521 0 0 0 -3498510.8 -4186824.6 -3773877.5 6.5670752e-06 6.3950604e-08 -2.7129998e-07
|
||||
20 21.726172 21.724 21.725738 0 0 0 -3421089.8 -4109400.5 -3627619 4.8166808e-06 -3.4000139e-07 -1.7942263e-07
|
||||
21 21.726172 21.724 21.725955 0 0 0 -3343672.2 -4031980 -3481361.3 1.440495e-06 -7.222857e-07 1.7922326e-06
|
||||
22 21.726172 21.724 21.726172 0 0 0 -3266258.3 -3954563 -3335104.2 3.5663662e-06 8.9750227e-08 -2.802976e-07
|
||||
Loop time of 0.48296 on 1 procs for 10 steps with 512 atoms
|
||||
|
||||
Pair time (%) = 0.479141 (99.2092)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 0.000696898 (0.144297)
|
||||
Outpt time (%) = 0.00285316 (0.590764)
|
||||
Other time (%) = 0.000269175 (0.0557343)
|
||||
|
||||
Nlocal: 512 ave 512 max 512 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 4861 ave 4861 max 4861 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 0 ave 0 max 0 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
FullNghs: 212992 ave 212992 max 212992 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 212992
|
||||
Ave neighs/atom = 416
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
|
||||
## strain yz, measure s_yz: calculates C44
|
||||
|
||||
fix 2 all deform 1 yz erate 0.0001 remap x
|
||||
compute perfyz all stress/atom pair
|
||||
compute fyz all reduce sum c_perfyz[1] c_perfyz[2] c_perfyz[3] c_perfyz[4] c_perfyz[5] c_perfyz[6]
|
||||
thermo_style custom step lx ly lz xy xz yz c_fyz[1] c_fyz[2] c_fyz[3] c_fyz[4] c_fyz[5] c_fyz[6]
|
||||
run 10
|
||||
Memory usage per processor = 3.94054 Mbytes
|
||||
Step Lx Ly Lz Xy Xz Yz fyz[1] fyz[2] fyz[3] fyz[4] fyz[5] fyz[6]
|
||||
22 21.726172 21.724 21.726172 0 0 0 -3188847.9 -3877149.6 -3188847.9 -9.4877171e-07 7.0546888e-07 -1.7213411e-06
|
||||
23 21.726172 21.724 21.726172 0 0 4.3452345e-07 -3188847.9 -3877149.6 -3188847.9 -4.233295e-07 -2.0540384e-07 -1.0348643e-06
|
||||
24 21.726172 21.724 21.726172 0 0 8.690469e-07 -3188847.9 -3877149.6 -3188847.9 -1.6996549e-07 3.9421321e-07 243.90183
|
||||
25 21.726172 21.724 21.726172 0 0 1.3035703e-06 -3188847.9 -3877149.6 -3188847.9 -3.4362564e-07 -1.2335162e-06 487.80369
|
||||
26 21.726172 21.724 21.726172 0 0 1.7380938e-06 -3188847.9 -3877149.6 -3188847.9 -4.6733932e-07 -3.1773633e-06 731.70558
|
||||
27 21.726172 21.724 21.726172 0 0 2.1726172e-06 -3188847.9 -3877149.6 -3188847.9 -1.1910592e-06 -4.4707687e-06 975.60737
|
||||
28 21.726172 21.724 21.726172 0 0 2.6071407e-06 -3188847.9 -3877149.6 -3188847.9 2.679129e-07 -7.2301388e-06 1219.5092
|
||||
29 21.726172 21.724 21.726172 0 0 3.0416641e-06 -3188847.9 -3877149.6 -3188847.9 -2.1827401e-07 -9.2589298e-06 1463.4111
|
||||
30 21.726172 21.724 21.726172 0 0 3.4761876e-06 -3188847.9 -3877149.6 -3188847.9 3.4789099e-07 -1.0644342e-05 1707.313
|
||||
31 21.726172 21.724 21.726172 0 0 3.910711e-06 -3188847.9 -3877149.6 -3188847.9 4.1744102e-07 -1.09133e-05 1951.2148
|
||||
32 21.726172 21.724 21.726172 0 0 4.3452345e-06 -3188847.9 -3877149.6 -3188847.9 -5.7681169e-07 -1.1522319e-05 2195.1167
|
||||
Loop time of 0.482803 on 1 procs for 10 steps with 512 atoms
|
||||
|
||||
Pair time (%) = 0.478986 (99.2093)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 0.000669241 (0.138616)
|
||||
Outpt time (%) = 0.00287104 (0.59466)
|
||||
Other time (%) = 0.000277042 (0.0573821)
|
||||
|
||||
Nlocal: 512 ave 512 max 512 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 4861 ave 4861 max 4861 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 0 ave 0 max 0 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
FullNghs: 212992 ave 212992 max 212992 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 212992
|
||||
Ave neighs/atom = 416
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
|
||||
## strain xy, measure s_xy: calculates C66
|
||||
|
||||
fix 2 all deform 1 xy erate 0.0001 remap x
|
||||
compute perfxy all stress/atom pair
|
||||
compute fxy all reduce sum c_perfxy[1] c_perfxy[2] c_perfxy[3] c_perfxy[4] c_perfxy[5] c_perfxy[6]
|
||||
thermo_style custom step lx ly lz xy xz yz c_fxy[1] c_fxy[2] c_fxy[3] c_fxy[4] c_fxy[5] c_fxy[6]
|
||||
run 10
|
||||
Memory usage per processor = 4.3983 Mbytes
|
||||
Step Lx Ly Lz Xy Xz Yz fxy[1] fxy[2] fxy[3] fxy[4] fxy[5] fxy[6]
|
||||
32 21.726172 21.724 21.726172 0 0 4.3452345e-06 -3188847.9 -3877149.6 -3188847.9 -2.2027883e-07 -1.079045e-05 2439.0185
|
||||
33 21.726172 21.724 21.726172 4.3448e-07 0 4.3452345e-06 -3188847.9 -3877149.6 -3188847.9 2.6975467e-07 -1.1654356e-05 2439.0185
|
||||
34 21.726172 21.724 21.726172 8.6896e-07 0 4.3452345e-06 -3188847.9 -3877149.6 -3188847.9 243.88806 -0.00014402511 2439.0185
|
||||
35 21.726172 21.724 21.726172 1.30344e-06 0 4.3452345e-06 -3188847.9 -3877149.6 -3188847.9 487.77617 -0.0002741008 2439.0185
|
||||
36 21.726172 21.724 21.726172 1.73792e-06 0 4.3452345e-06 -3188847.9 -3877149.6 -3188847.9 731.66428 -0.00040331247 2439.0185
|
||||
37 21.726172 21.724 21.726172 2.1724e-06 0 4.3452345e-06 -3188847.9 -3877149.6 -3188847.9 975.55235 -0.00053587271 2439.0185
|
||||
38 21.726172 21.724 21.726172 2.60688e-06 0 4.3452345e-06 -3188847.9 -3877149.6 -3188847.9 1219.4404 -0.00066670275 2439.0185
|
||||
39 21.726172 21.724 21.726172 3.04136e-06 0 4.3452345e-06 -3188847.9 -3877149.6 -3188847.9 1463.3285 -0.00079696067 2439.0185
|
||||
40 21.726172 21.724 21.726172 3.47584e-06 0 4.3452345e-06 -3188847.9 -3877149.6 -3188847.9 1707.2166 -0.00092789172 2439.0185
|
||||
41 21.726172 21.724 21.726172 3.91032e-06 0 4.3452345e-06 -3188847.9 -3877149.6 -3188847.9 1951.1047 -0.0010584579 2439.0185
|
||||
42 21.726172 21.724 21.726172 4.3448e-06 0 4.3452345e-06 -3188847.9 -3877149.6 -3188847.9 2194.9928 -0.0011875106 2439.0185
|
||||
Loop time of 0.483697 on 1 procs for 10 steps with 512 atoms
|
||||
|
||||
Pair time (%) = 0.479887 (99.2124)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 0.000681639 (0.140923)
|
||||
Outpt time (%) = 0.00286698 (0.592723)
|
||||
Other time (%) = 0.000261068 (0.0539735)
|
||||
|
||||
Nlocal: 512 ave 512 max 512 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 4861 ave 4861 max 4861 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 0 ave 0 max 0 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
FullNghs: 212992 ave 212992 max 212992 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 212992
|
||||
Ave neighs/atom = 416
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
|
@ -1,268 +0,0 @@
|
|||
LAMMPS (10 Sep 2010)
|
||||
# Pure Si crystal, qeq off, calculates stress-strain, no out.*.cfg
|
||||
|
||||
units metal
|
||||
atom_style charge
|
||||
dimension 3
|
||||
boundary p p p
|
||||
|
||||
lattice diamond 5.431
|
||||
Lattice spacing in x,y,z = 5.431 5.431 5.431
|
||||
region box block 0 4 0 4 0 4
|
||||
create_box 1 box
|
||||
Created orthogonal box = (0 0 0) to (21.724 21.724 21.724)
|
||||
1 by 2 by 2 processor grid
|
||||
create_atoms 1 box
|
||||
Created 512 atoms
|
||||
mass 1 29.0
|
||||
change_box triclinic
|
||||
|
||||
velocity all create 1.0 277387
|
||||
|
||||
pair_style comb
|
||||
pair_coeff * * ffield.comb Si
|
||||
|
||||
neighbor 0.5 bin
|
||||
neigh_modify every 20 delay 0 check no
|
||||
|
||||
fix 1 all box/relax aniso 0.0 vmax 0.001
|
||||
timestep 0.00020
|
||||
|
||||
thermo_style custom step temp etotal pe evdwl ecoul #lx ly lz vol pxx pyy pzz
|
||||
thermo_modify norm yes
|
||||
thermo 1
|
||||
minimize 1.0e-14 1.0e-20 1000 10000
|
||||
Memory usage per processor = 2.6376 Mbytes
|
||||
Step Temp TotEng PotEng E_vdwl E_coul
|
||||
0 1 -4.6295947 -4.6297237 -4.6297237 0
|
||||
1 1 -4.6295947 -4.6297237 -4.6297237 0
|
||||
Loop time of 0.0436795 on 4 procs for 1 steps with 512 atoms
|
||||
|
||||
Minimization stats:
|
||||
Stopping criterion = linesearch alpha is zero
|
||||
Energy initial, next-to-last, final =
|
||||
-4.62972371535 -4.62972371535 -4.62972371535
|
||||
Force two-norm initial, final = 8.16967e-13 8.11159e-13
|
||||
Force max component initial, final = 6.14925e-14 6.30607e-14
|
||||
Final line search alpha, max atom move = 0.5 3.15303e-14
|
||||
Iterations, force evaluations = 1 2
|
||||
|
||||
Pair time (%) = 0.0337482 (77.2633)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 0.00979495 (22.4246)
|
||||
Outpt time (%) = 0 (0)
|
||||
Other time (%) = 0.000136316 (0.312082)
|
||||
|
||||
Nlocal: 128 ave 164 max 100 min
|
||||
Histogram: 1 0 0 2 0 0 0 0 0 1
|
||||
Nghost: 3073 ave 3101 max 3037 min
|
||||
Histogram: 1 0 0 0 0 0 2 0 0 1
|
||||
Neighs: 0 ave 0 max 0 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
FullNghs: 53248 ave 68224 max 41600 min
|
||||
Histogram: 1 0 0 2 0 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 212992
|
||||
Ave neighs/atom = 416
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
min_modify dmax 0.2 line quadratic
|
||||
|
||||
unfix 1
|
||||
run 1
|
||||
Memory usage per processor = 1.72207 Mbytes
|
||||
Step Temp TotEng PotEng E_vdwl E_coul
|
||||
1 1 -4.6295947 -4.6297237 -4.6297237 0
|
||||
2 1 -4.6295947 -4.6297237 -4.6297237 0
|
||||
Loop time of 0.0145433 on 4 procs for 1 steps with 512 atoms
|
||||
|
||||
Pair time (%) = 0.0112373 (77.2677)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 0.00325888 (22.4082)
|
||||
Outpt time (%) = 2.52128e-05 (0.173363)
|
||||
Other time (%) = 2.19345e-05 (0.150822)
|
||||
|
||||
Nlocal: 128 ave 164 max 100 min
|
||||
Histogram: 1 0 0 2 0 0 0 0 0 1
|
||||
Nghost: 3073 ave 3101 max 3037 min
|
||||
Histogram: 1 0 0 0 0 0 2 0 0 1
|
||||
Neighs: 0 ave 0 max 0 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
FullNghs: 53248 ave 68224 max 41600 min
|
||||
Histogram: 1 0 0 2 0 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 212992
|
||||
Ave neighs/atom = 416
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
|
||||
### copy lines after this to any input script for elastic calculations ###
|
||||
## Elastic constants calculations: strain box, measure box stress
|
||||
## strain x, measure s_x, s_y, s_z, s_yz:
|
||||
## calculates C11, C12, C13 and C14
|
||||
|
||||
fix 2 all deform 1 x scale 1.0001 remap x
|
||||
compute perfx all stress/atom pair
|
||||
compute fx all reduce sum c_perfx[1] c_perfx[2] c_perfx[3] c_perfx[4] c_perfx[5] c_perfx[6]
|
||||
thermo_style custom step lx ly lz xy xz yz c_fx[1] c_fx[2] c_fx[3] c_fx[4] c_fx[5] c_fx[6]
|
||||
run 10
|
||||
Memory usage per processor = 2.17984 Mbytes
|
||||
Step Lx Ly Lz Xy Xz Yz fx[1] fx[2] fx[3] fx[4] fx[5] fx[6]
|
||||
2 21.724 21.724 21.724 0 0 0 -5425983.8 -5425983.8 -5425983.8 -1.332379e-06 -6.671882e-08 -6.0051014e-07
|
||||
3 21.724217 21.724 21.724 0 0 0 -5425983.8 -5425983.8 -5425983.8 -1.1623431e-06 -6.4758463e-07 -2.3883366e-07
|
||||
4 21.724434 21.724 21.724 0 0 0 -5279693.4 -5348513.8 -5348513.8 -9.0768575e-07 -8.8831565e-07 1.0421907e-06
|
||||
5 21.724652 21.724 21.724 0 0 0 -5133403.6 -5271047.4 -5271047.4 -3.7027388e-07 2.6846506e-07 4.8937609e-06
|
||||
6 21.724869 21.724 21.724 0 0 0 -4987114.6 -5193584.5 -5193584.5 3.4768346e-07 9.0648137e-07 -3.7514068e-06
|
||||
7 21.725086 21.724 21.724 0 0 0 -4840826.3 -5116125.1 -5116125.1 3.8963657e-06 4.5892498e-06 3.7993077e-06
|
||||
8 21.725303 21.724 21.724 0 0 0 -4694538.7 -5038669.3 -5038669.3 -1.1258893e-07 2.0081609e-07 5.6673346e-06
|
||||
9 21.725521 21.724 21.724 0 0 0 -4548251.8 -4961217.1 -4961217.1 -6.1415481e-07 6.857912e-08 6.5913332e-06
|
||||
10 21.725738 21.724 21.724 0 0 0 -4401965.7 -4883768.3 -4883768.3 5.5416198e-08 -1.785036e-07 5.5965802e-06
|
||||
11 21.725955 21.724 21.724 0 0 0 -4255680.2 -4806323.1 -4806323.1 7.9280664e-07 4.4952564e-07 1.1737346e-06
|
||||
12 21.726172 21.724 21.724 0 0 0 -4109395.5 -4728881.5 -4728881.5 1.5578125e-06 2.1282169e-06 2.9789004e-06
|
||||
Loop time of 0.159799 on 4 procs for 10 steps with 512 atoms
|
||||
|
||||
Pair time (%) = 0.120496 (75.4049)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 0.0347142 (21.7237)
|
||||
Outpt time (%) = 0.00441128 (2.76052)
|
||||
Other time (%) = 0.000177264 (0.110929)
|
||||
|
||||
Nlocal: 128 ave 164 max 100 min
|
||||
Histogram: 1 0 0 2 0 0 0 0 0 1
|
||||
Nghost: 3073 ave 3101 max 3037 min
|
||||
Histogram: 1 0 0 0 0 0 2 0 0 1
|
||||
Neighs: 0 ave 0 max 0 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
FullNghs: 53248 ave 68224 max 41600 min
|
||||
Histogram: 1 0 0 2 0 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 212992
|
||||
Ave neighs/atom = 416
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
|
||||
## strain z, measure s_z: calculates C33
|
||||
|
||||
fix 2 all deform 1 z scale 1.0001 remap x
|
||||
compute perfz all stress/atom pair
|
||||
compute fz all reduce sum c_perfz[1] c_perfz[2] c_perfz[3] c_perfz[4] c_perfz[5] c_perfz[6]
|
||||
thermo_style custom step lx ly lz xy xz yz c_fz[1] c_fz[2] c_fz[3] c_fz[4] c_fz[5] c_fz[6]
|
||||
run 10
|
||||
Memory usage per processor = 2.6376 Mbytes
|
||||
Step Lx Ly Lz Xy Xz Yz fz[1] fz[2] fz[3] fz[4] fz[5] fz[6]
|
||||
12 21.726172 21.724 21.724 0 0 0 -3963111.5 -4651443.4 -4651443.4 -1.1246109e-06 4.2275881e-07 -6.9598209e-07
|
||||
13 21.726172 21.724 21.724217 0 0 0 -3963111.5 -4651443.4 -4651443.4 -7.273515e-07 -5.6461227e-07 -1.0771213e-07
|
||||
14 21.726172 21.724 21.724434 0 0 0 -3885669.2 -4573998.1 -4505180.6 1.4552552e-06 6.999406e-06 1.1512072e-06
|
||||
15 21.726172 21.724 21.724652 0 0 0 -3808230.4 -4496556.3 -4358918.6 3.9394009e-06 2.8360316e-08 -1.4014287e-06
|
||||
16 21.726172 21.724 21.724869 0 0 0 -3730795.2 -4419118.1 -4212657.2 3.4260803e-06 -1.4552959e-07 1.9103098e-06
|
||||
17 21.726172 21.724 21.725086 0 0 0 -3653363.5 -4341683.4 -4066396.6 3.3460615e-06 -1.3009947e-06 7.3486199e-06
|
||||
18 21.726172 21.724 21.725303 0 0 0 -3575935.4 -4264252.2 -3920136.7 4.902677e-06 4.1172301e-07 -7.7722014e-07
|
||||
19 21.726172 21.724 21.725521 0 0 0 -3498510.8 -4186824.6 -3773877.5 6.4925779e-06 -3.3389056e-08 -2.5881892e-07
|
||||
20 21.726172 21.724 21.725738 0 0 0 -3421089.8 -4109400.5 -3627619 4.8608907e-06 -3.1734797e-07 -1.8167204e-07
|
||||
21 21.726172 21.724 21.725955 0 0 0 -3343672.2 -4031980 -3481361.3 1.5631896e-06 -5.8757698e-07 1.7807151e-06
|
||||
22 21.726172 21.724 21.726172 0 0 0 -3266258.3 -3954563 -3335104.2 3.4313277e-06 -1.0676345e-08 -2.2039e-07
|
||||
Loop time of 0.160624 on 4 procs for 10 steps with 512 atoms
|
||||
|
||||
Pair time (%) = 0.120681 (75.1326)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 0.0351334 (21.8731)
|
||||
Outpt time (%) = 0.00463378 (2.88487)
|
||||
Other time (%) = 0.000175834 (0.109469)
|
||||
|
||||
Nlocal: 128 ave 164 max 100 min
|
||||
Histogram: 1 0 0 2 0 0 0 0 0 1
|
||||
Nghost: 3073 ave 3101 max 3037 min
|
||||
Histogram: 1 0 0 0 0 0 2 0 0 1
|
||||
Neighs: 0 ave 0 max 0 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
FullNghs: 53248 ave 68224 max 41600 min
|
||||
Histogram: 1 0 0 2 0 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 212992
|
||||
Ave neighs/atom = 416
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
|
||||
## strain yz, measure s_yz: calculates C44
|
||||
|
||||
fix 2 all deform 1 yz erate 0.0001 remap x
|
||||
compute perfyz all stress/atom pair
|
||||
compute fyz all reduce sum c_perfyz[1] c_perfyz[2] c_perfyz[3] c_perfyz[4] c_perfyz[5] c_perfyz[6]
|
||||
thermo_style custom step lx ly lz xy xz yz c_fyz[1] c_fyz[2] c_fyz[3] c_fyz[4] c_fyz[5] c_fyz[6]
|
||||
run 10
|
||||
Memory usage per processor = 3.09536 Mbytes
|
||||
Step Lx Ly Lz Xy Xz Yz fyz[1] fyz[2] fyz[3] fyz[4] fyz[5] fyz[6]
|
||||
22 21.726172 21.724 21.726172 0 0 0 -3188847.9 -3877149.6 -3188847.9 -9.1027609e-07 9.2068932e-07 -1.7329254e-06
|
||||
23 21.726172 21.724 21.726172 0 0 4.3452345e-07 -3188847.9 -3877149.6 -3188847.9 -4.3640719e-07 -2.2362144e-07 -9.5016137e-07
|
||||
24 21.726172 21.724 21.726172 0 0 8.690469e-07 -3188847.9 -3877149.6 -3188847.9 -9.5857349e-08 5.5375434e-07 243.90183
|
||||
25 21.726172 21.724 21.726172 0 0 1.3035703e-06 -3188847.9 -3877149.6 -3188847.9 -2.2957663e-07 -9.2493244e-07 487.80369
|
||||
26 21.726172 21.724 21.726172 0 0 1.7380938e-06 -3188847.9 -3877149.6 -3188847.9 -4.7935345e-07 -3.0922009e-06 731.70558
|
||||
27 21.726172 21.724 21.726172 0 0 2.1726172e-06 -3188847.9 -3877149.6 -3188847.9 -1.0495281e-06 -4.1545584e-06 975.60737
|
||||
28 21.726172 21.724 21.726172 0 0 2.6071407e-06 -3188847.9 -3877149.6 -3188847.9 2.9710701e-07 -7.0667696e-06 1219.5092
|
||||
29 21.726172 21.724 21.726172 0 0 3.0416641e-06 -3188847.9 -3877149.6 -3188847.9 -1.5391576e-07 -9.2739196e-06 1463.4111
|
||||
30 21.726172 21.724 21.726172 0 0 3.4761876e-06 -3188847.9 -3877149.6 -3188847.9 6.3396219e-07 -1.0343881e-05 1707.313
|
||||
31 21.726172 21.724 21.726172 0 0 3.910711e-06 -3188847.9 -3877149.6 -3188847.9 4.9402091e-07 -1.0717572e-05 1951.2148
|
||||
32 21.726172 21.724 21.726172 0 0 4.3452345e-06 -3188847.9 -3877149.6 -3188847.9 -4.5749307e-07 -1.1380751e-05 2195.1167
|
||||
Loop time of 0.159683 on 4 procs for 10 steps with 512 atoms
|
||||
|
||||
Pair time (%) = 0.120458 (75.4361)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 0.0346801 (21.7181)
|
||||
Outpt time (%) = 0.00436461 (2.7333)
|
||||
Other time (%) = 0.000179589 (0.112466)
|
||||
|
||||
Nlocal: 128 ave 164 max 100 min
|
||||
Histogram: 1 0 0 2 0 0 0 0 0 1
|
||||
Nghost: 3073 ave 3101 max 3037 min
|
||||
Histogram: 1 0 0 0 0 0 2 0 0 1
|
||||
Neighs: 0 ave 0 max 0 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
FullNghs: 53248 ave 68224 max 41600 min
|
||||
Histogram: 1 0 0 2 0 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 212992
|
||||
Ave neighs/atom = 416
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
|
||||
## strain xy, measure s_xy: calculates C66
|
||||
|
||||
fix 2 all deform 1 xy erate 0.0001 remap x
|
||||
compute perfxy all stress/atom pair
|
||||
compute fxy all reduce sum c_perfxy[1] c_perfxy[2] c_perfxy[3] c_perfxy[4] c_perfxy[5] c_perfxy[6]
|
||||
thermo_style custom step lx ly lz xy xz yz c_fxy[1] c_fxy[2] c_fxy[3] c_fxy[4] c_fxy[5] c_fxy[6]
|
||||
run 10
|
||||
Memory usage per processor = 3.55313 Mbytes
|
||||
Step Lx Ly Lz Xy Xz Yz fxy[1] fxy[2] fxy[3] fxy[4] fxy[5] fxy[6]
|
||||
32 21.726172 21.724 21.726172 0 0 4.3452345e-06 -3188847.9 -3877149.6 -3188847.9 -2.8896171e-07 -1.0871514e-05 2439.0185
|
||||
33 21.726172 21.724 21.726172 4.3448e-07 0 4.3452345e-06 -3188847.9 -3877149.6 -3188847.9 3.6533779e-07 -1.1673359e-05 2439.0185
|
||||
34 21.726172 21.724 21.726172 8.6896e-07 0 4.3452345e-06 -3188847.9 -3877149.6 -3188847.9 243.88806 -0.00014357399 2439.0185
|
||||
35 21.726172 21.724 21.726172 1.30344e-06 0 4.3452345e-06 -3188847.9 -3877149.6 -3188847.9 487.77617 -0.00027369452 2439.0185
|
||||
36 21.726172 21.724 21.726172 1.73792e-06 0 4.3452345e-06 -3188847.9 -3877149.6 -3188847.9 731.66429 -0.00040280458 2439.0185
|
||||
37 21.726172 21.724 21.726172 2.1724e-06 0 4.3452345e-06 -3188847.9 -3877149.6 -3188847.9 975.55235 -0.00053546856 2439.0185
|
||||
38 21.726172 21.724 21.726172 2.60688e-06 0 4.3452345e-06 -3188847.9 -3877149.6 -3188847.9 1219.4404 -0.00066628001 2439.0185
|
||||
39 21.726172 21.724 21.726172 3.04136e-06 0 4.3452345e-06 -3188847.9 -3877149.6 -3188847.9 1463.3285 -0.00079653206 2439.0185
|
||||
40 21.726172 21.724 21.726172 3.47584e-06 0 4.3452345e-06 -3188847.9 -3877149.6 -3188847.9 1707.2166 -0.0009274285 2439.0185
|
||||
41 21.726172 21.724 21.726172 3.91032e-06 0 4.3452345e-06 -3188847.9 -3877149.6 -3188847.9 1951.1047 -0.0010581642 2439.0185
|
||||
42 21.726172 21.724 21.726172 4.3448e-06 0 4.3452345e-06 -3188847.9 -3877149.6 -3188847.9 2194.9928 -0.0011869943 2439.0185
|
||||
Loop time of 0.159736 on 4 procs for 10 steps with 512 atoms
|
||||
|
||||
Pair time (%) = 0.12067 (75.5431)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 0.0345634 (21.6378)
|
||||
Outpt time (%) = 0.00432831 (2.70967)
|
||||
Other time (%) = 0.000174701 (0.109369)
|
||||
|
||||
Nlocal: 128 ave 164 max 100 min
|
||||
Histogram: 1 0 0 2 0 0 0 0 0 1
|
||||
Nghost: 3073 ave 3101 max 3037 min
|
||||
Histogram: 1 0 0 0 0 0 2 0 0 1
|
||||
Neighs: 0 ave 0 max 0 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
FullNghs: 53248 ave 68224 max 41600 min
|
||||
Histogram: 1 0 0 2 0 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 212992
|
||||
Ave neighs/atom = 416
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
|
@ -1,129 +0,0 @@
|
|||
LAMMPS (10 Sep 2010)
|
||||
# 2d LJ crack simulation
|
||||
|
||||
dimension 2
|
||||
boundary s s p
|
||||
|
||||
atom_style atomic
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 5
|
||||
|
||||
# create geometry
|
||||
|
||||
lattice hex 0.93
|
||||
Lattice spacing in x,y,z = 1.11428 1.92998 1.11428
|
||||
region box block 0 100 0 40 -0.25 0.25
|
||||
create_box 5 box
|
||||
Created orthogonal box = (0 0 -0.278569) to (111.428 77.1994 0.278569)
|
||||
1 by 1 by 1 processor grid
|
||||
create_atoms 1 box
|
||||
Created 8141 atoms
|
||||
|
||||
mass 1 1.0
|
||||
mass 2 1.0
|
||||
mass 3 1.0
|
||||
mass 4 1.0
|
||||
mass 5 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
|
||||
302 atoms in group lower
|
||||
region 2 block INF INF 38.75 INF INF INF
|
||||
group upper region 2
|
||||
302 atoms in group upper
|
||||
group boundary union lower upper
|
||||
604 atoms in group boundary
|
||||
group mobile subtract all boundary
|
||||
7537 atoms in group mobile
|
||||
|
||||
region leftupper block INF 20 20 INF INF INF
|
||||
region leftlower block INF 20 INF 20 INF INF
|
||||
group leftupper region leftupper
|
||||
841 atoms in group leftupper
|
||||
group leftlower region leftlower
|
||||
841 atoms in group leftlower
|
||||
|
||||
set group leftupper type 2
|
||||
841 settings made for type
|
||||
set group leftlower type 3
|
||||
841 settings made for type
|
||||
set group lower type 4
|
||||
302 settings made for type
|
||||
set group upper type 5
|
||||
302 settings made for type
|
||||
|
||||
# initial velocities
|
||||
|
||||
compute new mobile temp
|
||||
velocity mobile create 0.01 887723 temp new
|
||||
velocity upper set 0.0 0.3 0.0
|
||||
velocity mobile ramp vy 0.0 0.3 y 1.25 38.75 sum yes
|
||||
|
||||
# fixes
|
||||
|
||||
fix 1 all nve
|
||||
fix 2 boundary setforce NULL 0.0 0.0
|
||||
|
||||
# run
|
||||
|
||||
timestep 0.003
|
||||
thermo 200
|
||||
thermo_modify temp new
|
||||
|
||||
neigh_modify exclude type 2 3
|
||||
dump 1 all atom 500 dump.crack
|
||||
run 5000
|
||||
Memory usage per processor = 1.98601 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
0 0.065651733 -3.2595015 0 -3.1987287 -0.03625351 8602.1883
|
||||
200 0.060086376 -3.2531936 0 -3.1975725 -0.23134158 8635.4
|
||||
400 0.060533553 -3.2509973 0 -3.1949623 -0.43071023 8675.8283
|
||||
600 0.06082965 -3.2466949 0 -3.1903858 -0.6030901 8713.3314
|
||||
800 0.061677224 -3.2413215 0 -3.1842278 -0.74856841 8752.7927
|
||||
1000 0.062383731 -3.2349273 0 -3.1771796 -0.87459354 8789.671
|
||||
1200 0.063709246 -3.2276094 0 -3.1686347 -0.98058454 8825.4386
|
||||
1400 0.065404552 -3.2196608 0 -3.1591168 -1.0699554 8863.034
|
||||
1600 0.067579602 -3.2110378 0 -3.1484804 -1.1460845 8897.2152
|
||||
1800 0.069324241 -3.2018536 0 -3.1376812 -1.2025669 8929.5485
|
||||
2000 0.071014927 -3.1921108 0 -3.1263733 -1.2434925 8960.5106
|
||||
2200 0.072992881 -3.1818701 0 -3.1143017 -1.2706212 9000.9309
|
||||
2400 0.075000723 -3.1712313 0 -3.1018043 -1.2835822 9031.5102
|
||||
2600 0.076843477 -3.1601004 0 -3.0889675 -1.2797332 9068.6361
|
||||
2800 0.078671706 -3.1487747 0 -3.0759495 -1.2664476 9100.45
|
||||
3000 0.080713586 -3.1373277 0 -3.0626123 -1.2445454 9131.0432
|
||||
3200 0.08309469 -3.1260242 0 -3.0491047 -1.2150129 9165.4844
|
||||
3400 0.085424766 -3.1146623 0 -3.0355859 -1.1843858 9203.3855
|
||||
3600 0.087396485 -3.1029493 0 -3.0220477 -1.1438492 9230.2539
|
||||
3800 0.089007987 -3.090822 0 -3.0084286 -1.1004992 9255.5005
|
||||
4000 0.089813071 -3.0794078 0 -2.9962692 -1.0632524 9278.281
|
||||
4200 0.08584753 -3.0668559 0 -2.9873882 -1.0383674 9305.2666
|
||||
4400 0.086197517 -3.0559678 0 -2.9761761 -1.0292345 9325.4174
|
||||
4600 0.086766447 -3.0437627 0 -2.9634443 -1.0212664 9358.4367
|
||||
4800 0.088195149 -3.0328502 0 -2.9512093 -1.0275959 9392.0495
|
||||
5000 0.089415266 -3.0228825 0 -2.9401122 -1.0219203 9432.5928
|
||||
Loop time of 12.7355 on 1 procs for 5000 steps with 8141 atoms
|
||||
|
||||
Pair time (%) = 10.895 (85.5478)
|
||||
Neigh time (%) = 0.39484 (3.1003)
|
||||
Comm time (%) = 0.00947237 (0.0743774)
|
||||
Outpt time (%) = 0.124697 (0.979129)
|
||||
Other time (%) = 1.31156 (10.2984)
|
||||
|
||||
Nlocal: 8141 ave 8141 max 8141 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 0 ave 0 max 0 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 71389 ave 71389 max 71389 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 71389
|
||||
Ave neighs/atom = 8.76907
|
||||
Neighbor list builds = 100
|
||||
Dangerous builds = 0
|
|
@ -1,129 +0,0 @@
|
|||
LAMMPS (10 Sep 2010)
|
||||
# 2d LJ crack simulation
|
||||
|
||||
dimension 2
|
||||
boundary s s p
|
||||
|
||||
atom_style atomic
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 5
|
||||
|
||||
# create geometry
|
||||
|
||||
lattice hex 0.93
|
||||
Lattice spacing in x,y,z = 1.11428 1.92998 1.11428
|
||||
region box block 0 100 0 40 -0.25 0.25
|
||||
create_box 5 box
|
||||
Created orthogonal box = (0 0 -0.278569) to (111.428 77.1994 0.278569)
|
||||
2 by 2 by 1 processor grid
|
||||
create_atoms 1 box
|
||||
Created 8141 atoms
|
||||
|
||||
mass 1 1.0
|
||||
mass 2 1.0
|
||||
mass 3 1.0
|
||||
mass 4 1.0
|
||||
mass 5 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
|
||||
302 atoms in group lower
|
||||
region 2 block INF INF 38.75 INF INF INF
|
||||
group upper region 2
|
||||
302 atoms in group upper
|
||||
group boundary union lower upper
|
||||
604 atoms in group boundary
|
||||
group mobile subtract all boundary
|
||||
7537 atoms in group mobile
|
||||
|
||||
region leftupper block INF 20 20 INF INF INF
|
||||
region leftlower block INF 20 INF 20 INF INF
|
||||
group leftupper region leftupper
|
||||
841 atoms in group leftupper
|
||||
group leftlower region leftlower
|
||||
841 atoms in group leftlower
|
||||
|
||||
set group leftupper type 2
|
||||
841 settings made for type
|
||||
set group leftlower type 3
|
||||
841 settings made for type
|
||||
set group lower type 4
|
||||
302 settings made for type
|
||||
set group upper type 5
|
||||
302 settings made for type
|
||||
|
||||
# initial velocities
|
||||
|
||||
compute new mobile temp
|
||||
velocity mobile create 0.01 887723 temp new
|
||||
velocity upper set 0.0 0.3 0.0
|
||||
velocity mobile ramp vy 0.0 0.3 y 1.25 38.75 sum yes
|
||||
|
||||
# fixes
|
||||
|
||||
fix 1 all nve
|
||||
fix 2 boundary setforce NULL 0.0 0.0
|
||||
|
||||
# run
|
||||
|
||||
timestep 0.003
|
||||
thermo 200
|
||||
thermo_modify temp new
|
||||
|
||||
neigh_modify exclude type 2 3
|
||||
dump 1 all atom 500 dump.crack
|
||||
run 5000
|
||||
Memory usage per processor = 1.7559 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
0 0.065993465 -3.2595015 0 -3.1984123 -0.035954133 8602.1883
|
||||
200 0.060035253 -3.2531886 0 -3.1976149 -0.22766671 8635.1231
|
||||
400 0.06054278 -3.2510706 0 -3.1950271 -0.42828601 8674.411
|
||||
600 0.060576995 -3.246816 0 -3.1907408 -0.60041241 8714.1874
|
||||
800 0.060802753 -3.2413477 0 -3.1850635 -0.7452853 8753.0178
|
||||
1000 0.061812114 -3.2349942 0 -3.1777756 -0.87164178 8793.5161
|
||||
1200 0.06317147 -3.2277552 0 -3.1692783 -0.98048929 8819.7022
|
||||
1400 0.065125405 -3.2198031 0 -3.1595175 -1.0694348 8855.382
|
||||
1600 0.06725411 -3.2111272 0 -3.148871 -1.1445446 8889.2003
|
||||
1800 0.069389572 -3.2019689 0 -3.137736 -1.1995438 8930.2905
|
||||
2000 0.071276448 -3.1921621 0 -3.1261826 -1.2400335 8965.5706
|
||||
2200 0.073243486 -3.1818809 0 -3.1140805 -1.2653286 8994.1745
|
||||
2400 0.075063494 -3.1711703 0 -3.1016851 -1.2777211 9035.0036
|
||||
2600 0.076789207 -3.1600658 0 -3.0889832 -1.275987 9070.0031
|
||||
2800 0.07875979 -3.1487143 0 -3.0758075 -1.2642789 9102.7214
|
||||
3000 0.080591853 -3.1372361 0 -3.0626334 -1.2393582 9139.2757
|
||||
3200 0.08227693 -3.125423 0 -3.0492605 -1.2059907 9165.9163
|
||||
3400 0.084289444 -3.1136554 0 -3.03563 -1.1676892 9201.2975
|
||||
3600 0.086720297 -3.1021183 0 -3.0218427 -1.1268117 9229.7367
|
||||
3800 0.089264018 -3.0909262 0 -3.0082959 -1.0903935 9261.8789
|
||||
4000 0.091377688 -3.0795096 0 -2.9949227 -1.0584261 9294.1379
|
||||
4200 0.092665135 -3.0678736 0 -2.9820949 -1.0394077 9328.0647
|
||||
4400 0.09055434 -3.0560482 0 -2.9722234 -1.0327663 9358.6524
|
||||
4600 0.088763719 -3.0446018 0 -2.9624346 -1.0280829 9388.1338
|
||||
4800 0.089467982 -3.0337452 0 -2.950926 -1.0235966 9423.847
|
||||
5000 0.089910902 -3.0237571 0 -2.9405279 -1.0178644 9448.4573
|
||||
Loop time of 3.53568 on 4 procs for 5000 steps with 8141 atoms
|
||||
|
||||
Pair time (%) = 2.69277 (76.1598)
|
||||
Neigh time (%) = 0.104489 (2.95528)
|
||||
Comm time (%) = 0.259744 (7.34635)
|
||||
Outpt time (%) = 0.102149 (2.8891)
|
||||
Other time (%) = 0.37653 (10.6494)
|
||||
|
||||
Nlocal: 2035.25 ave 2064 max 2015 min
|
||||
Histogram: 1 1 0 0 0 1 0 0 0 1
|
||||
Nghost: 198 ave 248 max 150 min
|
||||
Histogram: 1 0 1 0 0 0 0 1 0 1
|
||||
Neighs: 17850 ave 18250 max 17601 min
|
||||
Histogram: 1 1 0 0 1 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 71400
|
||||
Ave neighs/atom = 8.77042
|
||||
Neighbor list builds = 106
|
||||
Dangerous builds = 0
|
|
@ -1,84 +0,0 @@
|
|||
LAMMPS (10 Sep 2010)
|
||||
# Point dipoles in a 2d box
|
||||
|
||||
units lj
|
||||
atom_style dipole
|
||||
dimension 2
|
||||
|
||||
lattice sq2 0.7
|
||||
Lattice spacing in x,y,z = 1.69031 1.69031 1.69031
|
||||
region box block 0 10 0 10 -0.5 0.5
|
||||
create_box 1 box
|
||||
Created orthogonal box = (0 0 -0.845154) to (16.9031 16.9031 0.845154)
|
||||
1 by 1 by 1 processor grid
|
||||
create_atoms 1 box
|
||||
Created 200 atoms
|
||||
|
||||
mass 1 1.0
|
||||
shape 1 1 1 1
|
||||
dipole 1 0.75
|
||||
set group all dipole/random 98934
|
||||
200 settings made for dipole/random
|
||||
|
||||
velocity all create 0.0 87287 mom no
|
||||
|
||||
pair_style dipole/cut 2.5
|
||||
pair_coeff * * 1.0 1.0
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 0
|
||||
|
||||
fix 1 all nve/sphere update dipole
|
||||
fix 2 all enforce2d
|
||||
|
||||
timestep 0.005
|
||||
|
||||
compute erot all erotate/sphere
|
||||
thermo_style custom step temp epair c_erot etotal press
|
||||
thermo 500
|
||||
|
||||
dump 1 all custom 200 dump.dipole id type x y z mux muy muz
|
||||
|
||||
run 10000
|
||||
Memory usage per processor = 2.56176 Mbytes
|
||||
Step Temp E_pair erot TotEng Press
|
||||
0 0 -2.1909822 0 -2.1909822 -2.5750971
|
||||
500 0.39335419 -2.7940623 0.20683255 -2.4026749 -0.24768899
|
||||
1000 0.45259485 -2.8743423 0.22311811 -2.4240104 -0.14864606
|
||||
1500 0.42110221 -2.8019061 0.19532181 -2.3829095 0.18067142
|
||||
2000 0.39019935 -2.791487 0.22407032 -2.4032386 -0.40913692
|
||||
2500 0.40240606 -2.8139309 0.24275491 -2.4135369 -0.33839305
|
||||
3000 0.41889117 -2.8310674 0.24638389 -2.4142707 -0.071480473
|
||||
3500 0.41664896 -2.7505011 0.17937876 -2.3359354 -0.34413079
|
||||
4000 0.4399873 -2.8093287 0.22438034 -2.3715414 -0.16626012
|
||||
4500 0.43361189 -2.8162656 0.24187231 -2.3848217 0.13489299
|
||||
5000 0.39259055 -2.7471068 0.21065822 -2.3564792 -0.15485345
|
||||
5500 0.42121291 -2.7676815 0.21145234 -2.3485747 -0.085961294
|
||||
6000 0.46934915 -2.8576035 0.26500223 -2.3906011 -0.21441119
|
||||
6500 0.41344307 -2.7863091 0.2478621 -2.3749333 -0.12807499
|
||||
7000 0.45597995 -2.7959254 0.22846639 -2.3422254 -0.47086714
|
||||
7500 0.39910433 -2.7779885 0.25742031 -2.3808797 -0.19465195
|
||||
8000 0.46690622 -2.7777549 0.19323901 -2.3131832 -0.063292514
|
||||
8500 0.45022765 -2.814943 0.25463601 -2.3669665 0.15612777
|
||||
9000 0.47294866 -2.7986322 0.2117454 -2.3280483 0.21776933
|
||||
9500 0.50062288 -2.8318393 0.22438459 -2.3337195 -0.20077418
|
||||
10000 0.48531399 -2.8185842 0.23564567 -2.3356968 -0.1417187
|
||||
Loop time of 1.82464 on 1 procs for 10000 steps with 200 atoms
|
||||
|
||||
Pair time (%) = 1.46126 (80.085)
|
||||
Neigh time (%) = 0.0483015 (2.64718)
|
||||
Comm time (%) = 0.0753286 (4.12841)
|
||||
Outpt time (%) = 0.0340953 (1.8686)
|
||||
Other time (%) = 0.205652 (11.2708)
|
||||
|
||||
Nlocal: 200 ave 200 max 200 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 150 ave 150 max 150 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 1673 ave 1673 max 1673 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 1673
|
||||
Ave neighs/atom = 8.365
|
||||
Neighbor list builds = 683
|
||||
Dangerous builds = 0
|
|
@ -1,84 +0,0 @@
|
|||
LAMMPS (10 Sep 2010)
|
||||
# Point dipoles in a 2d box
|
||||
|
||||
units lj
|
||||
atom_style dipole
|
||||
dimension 2
|
||||
|
||||
lattice sq2 0.7
|
||||
Lattice spacing in x,y,z = 1.69031 1.69031 1.69031
|
||||
region box block 0 10 0 10 -0.5 0.5
|
||||
create_box 1 box
|
||||
Created orthogonal box = (0 0 -0.845154) to (16.9031 16.9031 0.845154)
|
||||
2 by 2 by 1 processor grid
|
||||
create_atoms 1 box
|
||||
Created 200 atoms
|
||||
|
||||
mass 1 1.0
|
||||
shape 1 1 1 1
|
||||
dipole 1 0.75
|
||||
set group all dipole/random 98934
|
||||
200 settings made for dipole/random
|
||||
|
||||
velocity all create 0.0 87287 mom no
|
||||
|
||||
pair_style dipole/cut 2.5
|
||||
pair_coeff * * 1.0 1.0
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 0
|
||||
|
||||
fix 1 all nve/sphere update dipole
|
||||
fix 2 all enforce2d
|
||||
|
||||
timestep 0.005
|
||||
|
||||
compute erot all erotate/sphere
|
||||
thermo_style custom step temp epair c_erot etotal press
|
||||
thermo 500
|
||||
|
||||
dump 1 all custom 200 dump.dipole id type x y z mux muy muz
|
||||
|
||||
run 10000
|
||||
Memory usage per processor = 2.55191 Mbytes
|
||||
Step Temp E_pair erot TotEng Press
|
||||
0 0 -2.1909822 0 -2.1909822 -2.5750971
|
||||
500 0.39335419 -2.7940623 0.20683255 -2.4026749 -0.24768899
|
||||
1000 0.45259485 -2.8743423 0.22311811 -2.4240104 -0.14864606
|
||||
1500 0.42110221 -2.8019062 0.19532181 -2.3829095 0.18067142
|
||||
2000 0.39019888 -2.7914865 0.22407033 -2.4032386 -0.40913106
|
||||
2500 0.4023511 -2.81393 0.24280405 -2.4135906 -0.33881491
|
||||
3000 0.38615692 -2.818646 0.26460202 -2.4344198 -0.0079725577
|
||||
3500 0.42122454 -2.8127945 0.23501007 -2.3936761 -0.12887917
|
||||
4000 0.44161593 -2.8007801 0.20799836 -2.3613722 -0.079523244
|
||||
4500 0.4231261 -2.7826844 0.22673018 -2.361674 -0.55083706
|
||||
5000 0.4440514 -2.799822 0.22995936 -2.3579908 -0.28425958
|
||||
5500 0.45033043 -2.7886448 0.21727591 -2.340566 0.0059789839
|
||||
6000 0.45676909 -2.8007108 0.23936573 -2.3462256 0.12294031
|
||||
6500 0.52050628 -2.8509712 0.2362808 -2.3330675 -0.22427307
|
||||
7000 0.41855625 -2.8254088 0.31121935 -2.4089453 -0.48809423
|
||||
7500 0.36025589 -2.7101495 0.25308278 -2.3516949 -0.29426489
|
||||
8000 0.44494177 -2.7665688 0.23326231 -2.3238517 -0.57748114
|
||||
8500 0.4336595 -2.7378567 0.2235799 -2.3063655 0.030370416
|
||||
9000 0.41942743 -2.6901214 0.19875084 -2.2727911 0.18043421
|
||||
9500 0.42853326 -2.7396334 0.23748738 -2.3132428 -0.01076467
|
||||
10000 0.46672835 -2.7582561 0.22673928 -2.2938614 -0.16751321
|
||||
Loop time of 0.777034 on 4 procs for 10000 steps with 200 atoms
|
||||
|
||||
Pair time (%) = 0.361231 (46.4885)
|
||||
Neigh time (%) = 0.0126839 (1.63235)
|
||||
Comm time (%) = 0.278711 (35.8686)
|
||||
Outpt time (%) = 0.0235458 (3.03021)
|
||||
Other time (%) = 0.100862 (12.9804)
|
||||
|
||||
Nlocal: 50 ave 56 max 41 min
|
||||
Histogram: 1 0 0 0 0 1 0 0 1 1
|
||||
Nghost: 87.5 ave 91 max 85 min
|
||||
Histogram: 1 1 0 0 0 1 0 0 0 1
|
||||
Neighs: 411.25 ave 502 max 304 min
|
||||
Histogram: 1 0 0 0 1 0 0 1 0 1
|
||||
|
||||
Total # of neighbors = 1645
|
||||
Ave neighs/atom = 8.225
|
||||
Neighbor list builds = 686
|
||||
Dangerous builds = 0
|
|
@ -1,54 +0,0 @@
|
|||
LAMMPS (10 Sep 2010)
|
||||
# NaCl test problem for embedded atom method (EIM) potential
|
||||
|
||||
units metal
|
||||
atom_style atomic
|
||||
|
||||
boundary p p p
|
||||
|
||||
lattice diamond 5.0
|
||||
Lattice spacing in x,y,z = 5 5 5
|
||||
read_data data.eim
|
||||
orthogonal box = (-0.5 -0.5 -0.5) to (35.54 35.54 35.54)
|
||||
1 by 1 by 1 processor grid
|
||||
2000 atoms
|
||||
2000 velocities
|
||||
|
||||
pair_style eim
|
||||
pair_coeff * * Na Cl ffield.eim Na Cl
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 0
|
||||
|
||||
timestep 0.001
|
||||
thermo_style custom step pe pxx pyy pzz temp
|
||||
thermo 50
|
||||
|
||||
velocity all create 1400.0 43454 dist gaussian mom yes
|
||||
fix int all npt temp 1400.0 300.0 0.1 aniso 0.0 0.0 0.1
|
||||
|
||||
run 100
|
||||
Memory usage per processor = 1.8784 Mbytes
|
||||
Step PotEng Pxx Pyy Pzz Temp
|
||||
0 -5660.4738 -118151.29 -117613.39 -118064.41 1400
|
||||
50 -5774.4337 865.73356 874.29837 679.99459 888.89401
|
||||
100 -5752.6028 652.10345 601.94922 670.57848 780.52664
|
||||
Loop time of 1.88611 on 1 procs for 100 steps with 2000 atoms
|
||||
|
||||
Pair time (%) = 1.73904 (92.2022)
|
||||
Neigh time (%) = 0.114829 (6.08815)
|
||||
Comm time (%) = 0.00759864 (0.402873)
|
||||
Outpt time (%) = 0.000149012 (0.00790047)
|
||||
Other time (%) = 0.024498 (1.29886)
|
||||
|
||||
Nlocal: 2000 ave 2000 max 2000 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 4143 ave 4143 max 4143 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 99953 ave 99953 max 99953 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 99953
|
||||
Ave neighs/atom = 49.9765
|
||||
Neighbor list builds = 19
|
||||
Dangerous builds = 0
|
|
@ -1,54 +0,0 @@
|
|||
LAMMPS (10 Sep 2010)
|
||||
# NaCl test problem for embedded atom method (EIM) potential
|
||||
|
||||
units metal
|
||||
atom_style atomic
|
||||
|
||||
boundary p p p
|
||||
|
||||
lattice diamond 5.0
|
||||
Lattice spacing in x,y,z = 5 5 5
|
||||
read_data data.eim
|
||||
orthogonal box = (-0.5 -0.5 -0.5) to (35.54 35.54 35.54)
|
||||
1 by 2 by 2 processor grid
|
||||
2000 atoms
|
||||
2000 velocities
|
||||
|
||||
pair_style eim
|
||||
pair_coeff * * Na Cl ffield.eim Na Cl
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 0
|
||||
|
||||
timestep 0.001
|
||||
thermo_style custom step pe pxx pyy pzz temp
|
||||
thermo 50
|
||||
|
||||
velocity all create 1400.0 43454 dist gaussian mom yes
|
||||
fix int all npt temp 1400.0 300.0 0.1 aniso 0.0 0.0 0.1
|
||||
|
||||
run 100
|
||||
Memory usage per processor = 1.61576 Mbytes
|
||||
Step PotEng Pxx Pyy Pzz Temp
|
||||
0 -5660.4738 -118151.29 -117613.39 -118064.41 1400
|
||||
50 -5774.4337 865.73356 874.29837 679.99459 888.89401
|
||||
100 -5752.6028 652.10345 601.94922 670.57848 780.52664
|
||||
Loop time of 0.503368 on 4 procs for 100 steps with 2000 atoms
|
||||
|
||||
Pair time (%) = 0.446152 (88.6332)
|
||||
Neigh time (%) = 0.0269949 (5.36285)
|
||||
Comm time (%) = 0.0212303 (4.21764)
|
||||
Outpt time (%) = 0.000104129 (0.0206865)
|
||||
Other time (%) = 0.00888759 (1.76562)
|
||||
|
||||
Nlocal: 500 ave 501 max 499 min
|
||||
Histogram: 1 0 0 0 0 2 0 0 0 1
|
||||
Nghost: 2149.25 ave 2152 max 2147 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 1 1
|
||||
Neighs: 24988.2 ave 25097 max 24892 min
|
||||
Histogram: 1 0 1 0 0 1 0 0 0 1
|
||||
|
||||
Total # of neighbors = 99953
|
||||
Ave neighs/atom = 49.9765
|
||||
Neighbor list builds = 19
|
||||
Dangerous builds = 0
|
|
@ -1,156 +0,0 @@
|
|||
LAMMPS (10 Sep 2010)
|
||||
# GayBerne ellipsoids in LJ background fluid
|
||||
|
||||
units lj
|
||||
atom_style ellipsoid
|
||||
dimension 2
|
||||
|
||||
lattice sq 0.02
|
||||
Lattice spacing in x,y,z = 7.07107 7.07107 7.07107
|
||||
region box block 0 20 0 20 -0.5 0.5
|
||||
create_box 2 box
|
||||
Created orthogonal box = (0 0 -3.53553) to (141.421 141.421 3.53553)
|
||||
1 by 1 by 1 processor grid
|
||||
create_atoms 1 box
|
||||
Created 400 atoms
|
||||
|
||||
set group all type/fraction 2 0.1 95392
|
||||
45 settings made for type/fraction
|
||||
set group all quat/random 18238
|
||||
400 settings made for quat/random
|
||||
|
||||
mass 1 1.0
|
||||
mass 2 1.5
|
||||
shape 1 1 1 1
|
||||
shape 2 3 1 1
|
||||
|
||||
compute rot all temp/asphere
|
||||
group spheroid type 1
|
||||
355 atoms in group spheroid
|
||||
variable dof equal count(spheroid)+2
|
||||
compute_modify rot extra ${dof}
|
||||
compute_modify rot extra 357
|
||||
|
||||
velocity all create 2.4 87287 loop geom
|
||||
|
||||
pair_style gayberne 1.0 3.0 1.0 4.0
|
||||
pair_coeff 1 1 3.0 1.0 1 1 1 1 1 1 2.5
|
||||
pair_coeff 1 2 3.0 1.0 1 1 1 0 0 0
|
||||
pair_coeff 2 2 1.0 1.0 1 1 0.2 0 0 0
|
||||
|
||||
#pair_style resquared 4.0
|
||||
#pair_coeff 1 1 3.0 1 1 1 1 1 1 1 2.5
|
||||
#pair_coeff 1 2 3.0 1 1 1 1 0 0 0
|
||||
#pair_coeff 2 2 1.0 1 1 1 0.2 0 0 0
|
||||
|
||||
neighbor 0.8 bin
|
||||
|
||||
thermo_style custom step c_rot epair etotal press vol
|
||||
thermo 100
|
||||
|
||||
timestep 0.002
|
||||
|
||||
dump 1 all custom 100 dump.ellipse.gayberne id type x y z quatw quati quatj quatk
|
||||
|
||||
#dump 1 all custom 100 dump.ellipse.resquared # id type x y z quatw quati quatj quatk
|
||||
|
||||
fix 1 all npt/asphere temp 2.0 2.0 0.1 iso 0.0 1.0 1.0 mtk no pchain 0 tchain 1
|
||||
fix 2 all enforce2d
|
||||
|
||||
compute_modify 1_temp extra ${dof}
|
||||
compute_modify 1_temp extra 357
|
||||
|
||||
# equilibrate to shrink box around dilute system
|
||||
|
||||
run 2000
|
||||
Memory usage per processor = 2.5914 Mbytes
|
||||
Step rot E_pair TotEng Press Volume
|
||||
0 2.2718861 0 2.394 0.04788 20000
|
||||
100 1.7443002 0 1.8380563 0.03576216 20558.672
|
||||
200 2.2770454 0 2.3994366 0.046545139 20620.298
|
||||
300 1.8573283 0 1.9571597 0.04240689 18460.771
|
||||
400 2.1709963 -0.00050890768 2.2871782 0.066789189 13689.461
|
||||
500 1.987484 -0.043660052 2.0342913 0.099199049 8475.4405
|
||||
600 2.088535 -0.24318266 1.8270941 0.22391583 4674.8592
|
||||
700 2.2604089 -0.73325761 1.481207 0.57184109 2507.095
|
||||
800 1.8731398 -1.6161576 0.22080738 1.3049285 1420.4278
|
||||
900 2.1404423 -3.0146759 -0.84039269 3.3566833 922.07169
|
||||
1000 1.5927835 -4.5754144 -2.9697785 2.5493591 743.19289
|
||||
1100 1.8380043 -4.8820159 -3.0604394 2.2950846 708.014
|
||||
1200 2.05516 -4.5701279 -2.4718822 1.466469 753.52878
|
||||
1300 2.0000364 -4.0755503 -2.031995 0.35675413 842.14053
|
||||
1400 2.1055032 -3.7342781 -1.6632699 0.58193577 925.51606
|
||||
1500 1.9241806 -3.582658 -1.639377 0.24973032 1006.7339
|
||||
1600 2.125676 -3.4733166 -1.3572836 0.72069214 1061.1355
|
||||
1700 1.8811354 -3.2933821 -1.4183258 0.59272021 1119.2646
|
||||
1800 2.1014782 -3.1254259 -1.0248797 0.95254771 1162.1817
|
||||
1900 1.8977855 -3.1905908 -1.2727444 0.73157369 1191.4876
|
||||
2000 2.0794708 -3.253147 -1.2230906 0.4949131 1187.4615
|
||||
Loop time of 1.30884 on 1 procs for 2000 steps with 400 atoms
|
||||
|
||||
Pair time (%) = 0.952548 (72.7779)
|
||||
Neigh time (%) = 0.013696 (1.04642)
|
||||
Comm time (%) = 0.0215304 (1.64499)
|
||||
Outpt time (%) = 0.0359268 (2.74493)
|
||||
Other time (%) = 0.285141 (21.7858)
|
||||
|
||||
Nlocal: 400 ave 400 max 400 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 232 ave 232 max 232 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 2841 ave 2841 max 2841 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 2841
|
||||
Ave neighs/atom = 7.1025
|
||||
Neighbor list builds = 113
|
||||
Dangerous builds = 67
|
||||
|
||||
# run dynamics on dense system
|
||||
|
||||
unfix 1
|
||||
fix 1 all nve/asphere
|
||||
|
||||
run 2000
|
||||
Memory usage per processor = 2.5919 Mbytes
|
||||
Step rot E_pair TotEng Press Volume
|
||||
2000 2.0794708 -3.253147 -1.2230906 0.4949131 1187.4615
|
||||
2100 2.0350673 -3.2084761 -1.1823685 0.33981978 1187.4615
|
||||
2200 1.9674878 -3.1385619 -1.1467435 1.1720135 1187.4615
|
||||
2300 2.0160349 -3.191283 -1.1652127 0.98222377 1187.4615
|
||||
2400 2.1323062 -3.3152815 -1.1669961 0.76099917 1187.4615
|
||||
2500 2.0866913 -3.2692051 -1.1766062 0.6797155 1187.4615
|
||||
2600 2.0982812 -3.2774418 -1.1869912 0.90455134 1187.4615
|
||||
2700 2.0482784 -3.2229462 -1.1928893 0.69425527 1187.4615
|
||||
2800 1.9676346 -3.1400423 -1.1685862 0.75778835 1187.4615
|
||||
2900 2.0421411 -3.2182329 -1.1866963 0.79381674 1187.4615
|
||||
3000 2.1073559 -3.2869407 -1.2013055 0.18893562 1187.4615
|
||||
3100 2.0468453 -3.2229404 -1.1821116 0.70458867 1187.4615
|
||||
3200 2.1166879 -3.2985325 -1.159073 0.51919599 1187.4615
|
||||
3300 2.1527585 -3.3389572 -1.180475 0.44970591 1187.4615
|
||||
3400 2.0956211 -3.2784255 -1.1607036 0.75627973 1187.4615
|
||||
3500 2.063738 -3.2448965 -1.1420635 0.78186246 1187.4615
|
||||
3600 2.0246795 -3.2012507 -1.1667763 0.50966608 1187.4615
|
||||
3700 2.0087852 -3.1823948 -1.1852897 0.29189471 1187.4615
|
||||
3800 1.9295508 -3.0983748 -1.1907953 0.65381596 1187.4615
|
||||
3900 2.0297463 -3.204339 -1.1739877 0.53012636 1187.4615
|
||||
4000 2.0567192 -3.2312828 -1.1730419 0.80655975 1187.4615
|
||||
Loop time of 1.45039 on 1 procs for 2000 steps with 400 atoms
|
||||
|
||||
Pair time (%) = 1.18757 (81.8791)
|
||||
Neigh time (%) = 0.00844502 (0.582259)
|
||||
Comm time (%) = 0.0234499 (1.6168)
|
||||
Outpt time (%) = 0.0363569 (2.5067)
|
||||
Other time (%) = 0.194572 (13.4151)
|
||||
|
||||
Nlocal: 400 ave 400 max 400 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 222 ave 222 max 222 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 2927 ave 2927 max 2927 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 2927
|
||||
Ave neighs/atom = 7.3175
|
||||
Neighbor list builds = 47
|
||||
Dangerous builds = 0
|
|
@ -1,156 +0,0 @@
|
|||
LAMMPS (10 Sep 2010)
|
||||
# GayBerne ellipsoids in LJ background fluid
|
||||
|
||||
units lj
|
||||
atom_style ellipsoid
|
||||
dimension 2
|
||||
|
||||
lattice sq 0.02
|
||||
Lattice spacing in x,y,z = 7.07107 7.07107 7.07107
|
||||
region box block 0 20 0 20 -0.5 0.5
|
||||
create_box 2 box
|
||||
Created orthogonal box = (0 0 -3.53553) to (141.421 141.421 3.53553)
|
||||
2 by 2 by 1 processor grid
|
||||
create_atoms 1 box
|
||||
Created 400 atoms
|
||||
|
||||
set group all type/fraction 2 0.1 95392
|
||||
45 settings made for type/fraction
|
||||
set group all quat/random 18238
|
||||
400 settings made for quat/random
|
||||
|
||||
mass 1 1.0
|
||||
mass 2 1.5
|
||||
shape 1 1 1 1
|
||||
shape 2 3 1 1
|
||||
|
||||
compute rot all temp/asphere
|
||||
group spheroid type 1
|
||||
355 atoms in group spheroid
|
||||
variable dof equal count(spheroid)+2
|
||||
compute_modify rot extra ${dof}
|
||||
compute_modify rot extra 357
|
||||
|
||||
velocity all create 2.4 87287 loop geom
|
||||
|
||||
pair_style gayberne 1.0 3.0 1.0 4.0
|
||||
pair_coeff 1 1 3.0 1.0 1 1 1 1 1 1 2.5
|
||||
pair_coeff 1 2 3.0 1.0 1 1 1 0 0 0
|
||||
pair_coeff 2 2 1.0 1.0 1 1 0.2 0 0 0
|
||||
|
||||
#pair_style resquared 4.0
|
||||
#pair_coeff 1 1 3.0 1 1 1 1 1 1 1 2.5
|
||||
#pair_coeff 1 2 3.0 1 1 1 1 0 0 0
|
||||
#pair_coeff 2 2 1.0 1 1 1 0.2 0 0 0
|
||||
|
||||
neighbor 0.8 bin
|
||||
|
||||
thermo_style custom step c_rot epair etotal press vol
|
||||
thermo 100
|
||||
|
||||
timestep 0.002
|
||||
|
||||
dump 1 all custom 100 dump.ellipse.gayberne id type x y z quatw quati quatj quatk
|
||||
|
||||
#dump 1 all custom 100 dump.ellipse.resquared # id type x y z quatw quati quatj quatk
|
||||
|
||||
fix 1 all npt/asphere temp 2.0 2.0 0.1 iso 0.0 1.0 1.0 mtk no pchain 0 tchain 1
|
||||
fix 2 all enforce2d
|
||||
|
||||
compute_modify 1_temp extra ${dof}
|
||||
compute_modify 1_temp extra 357
|
||||
|
||||
# equilibrate to shrink box around dilute system
|
||||
|
||||
run 2000
|
||||
Memory usage per processor = 2.55985 Mbytes
|
||||
Step rot E_pair TotEng Press Volume
|
||||
0 2.2718861 0 2.394 0.04788 20000
|
||||
100 1.7443002 0 1.8380563 0.03576216 20558.672
|
||||
200 2.2770454 0 2.3994366 0.046545139 20620.298
|
||||
300 1.8573283 0 1.9571597 0.04240689 18460.771
|
||||
400 2.1709963 -0.00050890768 2.2871782 0.066789189 13689.461
|
||||
500 1.987484 -0.043660052 2.0342913 0.099199049 8475.4405
|
||||
600 2.088535 -0.24318266 1.8270941 0.22391583 4674.8592
|
||||
700 2.2604089 -0.73325761 1.481207 0.57184109 2507.095
|
||||
800 1.8731398 -1.6161576 0.22080738 1.3049285 1420.4278
|
||||
900 2.1404423 -3.0146759 -0.84039269 3.3566833 922.07169
|
||||
1000 1.5927835 -4.5754144 -2.9697785 2.5493591 743.19289
|
||||
1100 1.8380043 -4.8820159 -3.0604394 2.2950846 708.014
|
||||
1200 2.05516 -4.5701279 -2.4718822 1.466469 753.52878
|
||||
1300 2.0000364 -4.0755503 -2.031995 0.35675413 842.14053
|
||||
1400 2.1055032 -3.7342781 -1.6632699 0.58193577 925.51606
|
||||
1500 1.9241806 -3.582658 -1.639377 0.24973032 1006.7339
|
||||
1600 2.125676 -3.4733166 -1.3572836 0.72069214 1061.1355
|
||||
1700 1.8811354 -3.2933821 -1.4183258 0.59272021 1119.2646
|
||||
1800 2.1014782 -3.1254259 -1.0248797 0.95254771 1162.1817
|
||||
1900 1.8977855 -3.1905908 -1.2727444 0.73157369 1191.4876
|
||||
2000 2.0794708 -3.253147 -1.2230906 0.4949131 1187.4615
|
||||
Loop time of 0.476776 on 4 procs for 2000 steps with 400 atoms
|
||||
|
||||
Pair time (%) = 0.238156 (49.9513)
|
||||
Neigh time (%) = 0.00350028 (0.734157)
|
||||
Comm time (%) = 0.0994155 (20.8516)
|
||||
Outpt time (%) = 0.0352384 (7.39098)
|
||||
Other time (%) = 0.100466 (21.0719)
|
||||
|
||||
Nlocal: 100 ave 113 max 79 min
|
||||
Histogram: 1 0 0 0 0 1 0 0 1 1
|
||||
Nghost: 139 ave 151 max 130 min
|
||||
Histogram: 2 0 0 0 0 0 1 0 0 1
|
||||
Neighs: 710.25 ave 872 max 487 min
|
||||
Histogram: 1 0 0 0 0 1 0 1 0 1
|
||||
|
||||
Total # of neighbors = 2841
|
||||
Ave neighs/atom = 7.1025
|
||||
Neighbor list builds = 113
|
||||
Dangerous builds = 67
|
||||
|
||||
# run dynamics on dense system
|
||||
|
||||
unfix 1
|
||||
fix 1 all nve/asphere
|
||||
|
||||
run 2000
|
||||
Memory usage per processor = 2.56129 Mbytes
|
||||
Step rot E_pair TotEng Press Volume
|
||||
2000 2.0794708 -3.253147 -1.2230906 0.4949131 1187.4615
|
||||
2100 2.0350673 -3.2084761 -1.1823685 0.33981978 1187.4615
|
||||
2200 1.9674878 -3.1385619 -1.1467435 1.1720135 1187.4615
|
||||
2300 2.0160349 -3.191283 -1.1652126 0.98222386 1187.4615
|
||||
2400 2.1323063 -3.3152815 -1.1669961 0.76099908 1187.4615
|
||||
2500 2.0866911 -3.269205 -1.1766061 0.67971625 1187.4615
|
||||
2600 2.0982809 -3.2774415 -1.1869913 0.90455071 1187.4615
|
||||
2700 2.0482787 -3.2229465 -1.1928888 0.69426015 1187.4615
|
||||
2800 1.9676347 -3.1400425 -1.1685847 0.75777776 1187.4615
|
||||
2900 2.0421428 -3.2182336 -1.1866972 0.79380253 1187.4615
|
||||
3000 2.1073761 -3.2869609 -1.2012929 0.18884178 1187.4615
|
||||
3100 2.0468821 -3.2229817 -1.1821046 0.70463705 1187.4615
|
||||
3200 2.1165741 -3.2984138 -1.1590941 0.51959913 1187.4615
|
||||
3300 2.1521089 -3.3382737 -1.1802478 0.45166402 1187.4615
|
||||
3400 2.0959885 -3.2788049 -1.1606673 0.75566585 1187.4615
|
||||
3500 2.0631855 -3.2449254 -1.1408251 0.77918259 1187.4615
|
||||
3600 2.0154969 -3.1915386 -1.1639525 0.51082244 1187.4615
|
||||
3700 2.0119173 -3.1850271 -1.1905748 0.27307383 1187.4615
|
||||
3800 1.8839806 -3.0490979 -1.1818156 0.85429563 1187.4615
|
||||
3900 1.9905573 -3.1627154 -1.1658069 0.63888823 1187.4615
|
||||
4000 1.9708292 -3.1384046 -1.1695619 0.86370151 1187.4615
|
||||
Loop time of 0.544405 on 4 procs for 2000 steps with 400 atoms
|
||||
|
||||
Pair time (%) = 0.295343 (54.2506)
|
||||
Neigh time (%) = 0.00209796 (0.385368)
|
||||
Comm time (%) = 0.151207 (27.7748)
|
||||
Outpt time (%) = 0.0353975 (6.50206)
|
||||
Other time (%) = 0.0603593 (11.0872)
|
||||
|
||||
Nlocal: 100 ave 119 max 69 min
|
||||
Histogram: 1 0 0 0 0 0 0 2 0 1
|
||||
Nghost: 136.5 ave 148 max 129 min
|
||||
Histogram: 2 0 0 0 0 1 0 0 0 1
|
||||
Neighs: 726 ave 949 max 414 min
|
||||
Histogram: 1 0 0 0 0 1 0 1 0 1
|
||||
|
||||
Total # of neighbors = 2904
|
||||
Ave neighs/atom = 7.26
|
||||
Neighbor list builds = 47
|
||||
Dangerous builds = 0
|
|
@ -1,156 +0,0 @@
|
|||
LAMMPS (10 Sep 2010)
|
||||
# RESquared ellipsoids in LJ background fluid
|
||||
|
||||
units lj
|
||||
atom_style ellipsoid
|
||||
dimension 2
|
||||
|
||||
lattice sq 0.02
|
||||
Lattice spacing in x,y,z = 7.07107 7.07107 7.07107
|
||||
region box block 0 20 0 20 -0.5 0.5
|
||||
create_box 2 box
|
||||
Created orthogonal box = (0 0 -3.53553) to (141.421 141.421 3.53553)
|
||||
1 by 1 by 1 processor grid
|
||||
create_atoms 1 box
|
||||
Created 400 atoms
|
||||
|
||||
set group all type/fraction 2 0.1 95392
|
||||
45 settings made for type/fraction
|
||||
set group all quat/random 18238
|
||||
400 settings made for quat/random
|
||||
|
||||
mass 1 1.0
|
||||
mass 2 1.5
|
||||
shape 1 1 1 1
|
||||
shape 2 3 1 1
|
||||
|
||||
compute rot all temp/asphere
|
||||
group spheroid type 1
|
||||
355 atoms in group spheroid
|
||||
variable dof equal count(spheroid)+2
|
||||
compute_modify rot extra ${dof}
|
||||
compute_modify rot extra 357
|
||||
|
||||
velocity all create 2.4 87287 loop geom
|
||||
|
||||
#pair_style gayberne 1.0 3.0 1.0 4.0
|
||||
#pair_coeff 1 1 3.0 1.0 1 1 1 1 1 1 2.5
|
||||
#pair_coeff 1 2 3.0 1.0 1 1 1 0 0 0
|
||||
#pair_coeff 2 2 1.0 1.0 1 1 0.2 0 0 0
|
||||
|
||||
pair_style resquared 4.0
|
||||
pair_coeff 1 1 3.0 1 1 1 1 1 1 1 2.5
|
||||
pair_coeff 1 2 3.0 1 1 1 1 0 0 0
|
||||
pair_coeff 2 2 1.0 1 1 1 0.2 0 0 0
|
||||
|
||||
neighbor 0.8 bin
|
||||
|
||||
thermo_style custom step c_rot epair etotal press vol
|
||||
thermo 100
|
||||
|
||||
timestep 0.002
|
||||
|
||||
#dump 1 all custom 100 dump.ellipse.gayberne # id type x y z quatw quati quatj quatk
|
||||
|
||||
dump 1 all custom 100 dump.ellipse.resquared id type x y z quatw quati quatj quatk
|
||||
|
||||
fix 1 all npt/asphere temp 2.0 2.0 0.1 iso 0.0 1.0 1.0 mtk no pchain 0 tchain 1
|
||||
fix 2 all enforce2d
|
||||
|
||||
compute_modify 1_temp extra ${dof}
|
||||
compute_modify 1_temp extra 357
|
||||
|
||||
# equilibrate to shrink box around dilute system
|
||||
|
||||
run 2000
|
||||
Memory usage per processor = 2.5914 Mbytes
|
||||
Step rot E_pair TotEng Press Volume
|
||||
0 2.2718861 0 2.394 0.04788 20000
|
||||
100 1.7443002 0 1.8380563 0.03576216 20558.672
|
||||
200 2.2770454 0 2.3994366 0.046545139 20620.298
|
||||
300 1.8573283 0 1.9571597 0.04240689 18460.771
|
||||
400 2.1708604 -2.7650654e-05 2.2875165 0.066837495 13689.498
|
||||
500 1.997512 0.016920625 2.0564634 0.11517748 8482.9706
|
||||
600 2.0622304 0.078679437 2.0821362 0.28827312 4776.2481
|
||||
700 2.1106581 0.19687916 2.326279 0.85203631 2756.4602
|
||||
800 1.745752 0.29267549 1.978786 1.6290595 1832.812
|
||||
900 1.7925965 0.24064027 2.0273447 1.7295568 1516.7688
|
||||
1000 1.8280597 0.16642381 1.9844257 1.4314533 1517.3656
|
||||
1100 2.157879 0.10561715 2.2607067 0.98795205 1744.9669
|
||||
1200 1.7966771 0.057760855 1.8309261 0.54369976 2182.8259
|
||||
1300 2.2982472 0.036382605 2.3348878 0.45715755 2731.1166
|
||||
1400 1.7666501 0.038109497 1.7892555 0.32977405 3230.78
|
||||
1500 2.3048922 0.081153096 2.376275 0.45835895 3431.9991
|
||||
1600 1.8588345 0.067622658 1.9190878 0.39494686 3276.3398
|
||||
1700 2.1798404 0.1400767 2.3395072 0.71093539 2829.7905
|
||||
1800 1.9307392 0.14286145 2.0646696 0.84046137 2320.9547
|
||||
1900 2.0667728 0.16459518 2.1859494 1.1672332 1900.3276
|
||||
2000 1.9311181 0.17205165 2.1209583 1.3796723 1657.9242
|
||||
Loop time of 2.36181 on 1 procs for 2000 steps with 400 atoms
|
||||
|
||||
Pair time (%) = 1.99958 (84.6631)
|
||||
Neigh time (%) = 0.0145507 (0.616082)
|
||||
Comm time (%) = 0.0157111 (0.665213)
|
||||
Outpt time (%) = 0.036083 (1.52777)
|
||||
Other time (%) = 0.295885 (12.5279)
|
||||
|
||||
Nlocal: 400 ave 400 max 400 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 207 ave 207 max 207 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 1892 ave 1892 max 1892 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 1892
|
||||
Ave neighs/atom = 4.73
|
||||
Neighbor list builds = 152
|
||||
Dangerous builds = 77
|
||||
|
||||
# run dynamics on dense system
|
||||
|
||||
unfix 1
|
||||
fix 1 all nve/asphere
|
||||
|
||||
run 2000
|
||||
Memory usage per processor = 2.5919 Mbytes
|
||||
Step rot E_pair TotEng Press Volume
|
||||
2000 1.9311181 0.17205165 2.1209583 1.3796723 1657.9242
|
||||
2100 1.9516972 0.15050034 2.1113621 1.1750685 1657.9242
|
||||
2200 1.9410444 0.1617683 2.122019 1.2634696 1657.9242
|
||||
2300 1.918524 0.185457 2.1121008 1.3486177 1657.9242
|
||||
2400 1.9148973 0.18929207 2.1281553 1.3450222 1657.9242
|
||||
2500 1.8892245 0.21635013 2.1016576 1.5081781 1657.9242
|
||||
2600 1.9450941 0.15744769 2.0838764 1.2106283 1657.9242
|
||||
2700 1.9229729 0.18066636 2.1170012 1.3384025 1657.9242
|
||||
2800 1.9512215 0.15099707 2.0988078 1.2134332 1657.9242
|
||||
2900 1.9211262 0.18279164 2.0994516 1.3620722 1657.9242
|
||||
3000 1.9067873 0.19775135 2.0931298 1.4157492 1657.9242
|
||||
3100 1.9114597 0.19296345 2.1126573 1.4113468 1657.9242
|
||||
3200 1.9427388 0.1599852 2.0865326 1.3075166 1657.9242
|
||||
3300 1.9111615 0.19317455 2.1216594 1.4309788 1657.9242
|
||||
3400 1.9538375 0.14832989 2.1210137 1.2276227 1657.9242
|
||||
3500 1.9244326 0.17929323 2.0825155 1.3186884 1657.9242
|
||||
3600 1.951183 0.15107469 2.1197982 1.2271846 1657.9242
|
||||
3700 1.9369664 0.16601778 2.0970274 1.2813101 1657.9242
|
||||
3800 1.9418148 0.16093225 2.1231343 1.2354459 1657.9242
|
||||
3900 1.9450286 0.15762132 2.1394728 1.2392901 1657.9242
|
||||
4000 1.9350201 0.16818168 2.1142408 1.2676018 1657.9242
|
||||
Loop time of 4.0957 on 1 procs for 2000 steps with 400 atoms
|
||||
|
||||
Pair time (%) = 3.82509 (93.393)
|
||||
Neigh time (%) = 0.00697565 (0.170317)
|
||||
Comm time (%) = 0.0216868 (0.529502)
|
||||
Outpt time (%) = 0.0359302 (0.877266)
|
||||
Other time (%) = 0.206012 (5.02995)
|
||||
|
||||
Nlocal: 400 ave 400 max 400 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 209 ave 209 max 209 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 1903 ave 1903 max 1903 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 1903
|
||||
Ave neighs/atom = 4.7575
|
||||
Neighbor list builds = 49
|
||||
Dangerous builds = 0
|
|
@ -1,156 +0,0 @@
|
|||
LAMMPS (10 Sep 2010)
|
||||
# RESquared ellipsoids in LJ background fluid
|
||||
|
||||
units lj
|
||||
atom_style ellipsoid
|
||||
dimension 2
|
||||
|
||||
lattice sq 0.02
|
||||
Lattice spacing in x,y,z = 7.07107 7.07107 7.07107
|
||||
region box block 0 20 0 20 -0.5 0.5
|
||||
create_box 2 box
|
||||
Created orthogonal box = (0 0 -3.53553) to (141.421 141.421 3.53553)
|
||||
2 by 2 by 1 processor grid
|
||||
create_atoms 1 box
|
||||
Created 400 atoms
|
||||
|
||||
set group all type/fraction 2 0.1 95392
|
||||
45 settings made for type/fraction
|
||||
set group all quat/random 18238
|
||||
400 settings made for quat/random
|
||||
|
||||
mass 1 1.0
|
||||
mass 2 1.5
|
||||
shape 1 1 1 1
|
||||
shape 2 3 1 1
|
||||
|
||||
compute rot all temp/asphere
|
||||
group spheroid type 1
|
||||
355 atoms in group spheroid
|
||||
variable dof equal count(spheroid)+2
|
||||
compute_modify rot extra ${dof}
|
||||
compute_modify rot extra 357
|
||||
|
||||
velocity all create 2.4 87287 loop geom
|
||||
|
||||
#pair_style gayberne 1.0 3.0 1.0 4.0
|
||||
#pair_coeff 1 1 3.0 1.0 1 1 1 1 1 1 2.5
|
||||
#pair_coeff 1 2 3.0 1.0 1 1 1 0 0 0
|
||||
#pair_coeff 2 2 1.0 1.0 1 1 0.2 0 0 0
|
||||
|
||||
pair_style resquared 4.0
|
||||
pair_coeff 1 1 3.0 1 1 1 1 1 1 1 2.5
|
||||
pair_coeff 1 2 3.0 1 1 1 1 0 0 0
|
||||
pair_coeff 2 2 1.0 1 1 1 0.2 0 0 0
|
||||
|
||||
neighbor 0.8 bin
|
||||
|
||||
thermo_style custom step c_rot epair etotal press vol
|
||||
thermo 100
|
||||
|
||||
timestep 0.002
|
||||
|
||||
#dump 1 all custom 100 dump.ellipse.gayberne # id type x y z quatw quati quatj quatk
|
||||
|
||||
dump 1 all custom 100 dump.ellipse.resquared id type x y z quatw quati quatj quatk
|
||||
|
||||
fix 1 all npt/asphere temp 2.0 2.0 0.1 iso 0.0 1.0 1.0 mtk no pchain 0 tchain 1
|
||||
fix 2 all enforce2d
|
||||
|
||||
compute_modify 1_temp extra ${dof}
|
||||
compute_modify 1_temp extra 357
|
||||
|
||||
# equilibrate to shrink box around dilute system
|
||||
|
||||
run 2000
|
||||
Memory usage per processor = 2.55985 Mbytes
|
||||
Step rot E_pair TotEng Press Volume
|
||||
0 2.2718861 0 2.394 0.04788 20000
|
||||
100 1.7443002 0 1.8380563 0.03576216 20558.672
|
||||
200 2.2770454 0 2.3994366 0.046545139 20620.298
|
||||
300 1.8573283 0 1.9571597 0.04240689 18460.771
|
||||
400 2.1708604 -2.7650654e-05 2.2875165 0.066837495 13689.498
|
||||
500 1.997512 0.016920625 2.0564634 0.11517748 8482.9706
|
||||
600 2.0622304 0.078679437 2.0821362 0.28827312 4776.2481
|
||||
700 2.1106581 0.19687916 2.326279 0.85203631 2756.4602
|
||||
800 1.745752 0.29267549 1.978786 1.6290595 1832.812
|
||||
900 1.7925965 0.24064027 2.0273447 1.7295568 1516.7688
|
||||
1000 1.8280597 0.16642381 1.9844257 1.4314533 1517.3656
|
||||
1100 2.157879 0.10561715 2.2607067 0.98795205 1744.9669
|
||||
1200 1.7966771 0.057760855 1.8309261 0.54369976 2182.8259
|
||||
1300 2.2982472 0.036382605 2.3348878 0.45715755 2731.1166
|
||||
1400 1.7666501 0.038109497 1.7892555 0.32977405 3230.78
|
||||
1500 2.3048922 0.081153096 2.376275 0.45835895 3431.9991
|
||||
1600 1.8588345 0.067622658 1.9190878 0.39494686 3276.3398
|
||||
1700 2.1798404 0.1400767 2.3395072 0.71093539 2829.7905
|
||||
1800 1.9307392 0.14286145 2.0646696 0.84046137 2320.9547
|
||||
1900 2.0667728 0.16459518 2.1859494 1.1672332 1900.3276
|
||||
2000 1.9311181 0.17205165 2.1209583 1.3796723 1657.9242
|
||||
Loop time of 0.740994 on 4 procs for 2000 steps with 400 atoms
|
||||
|
||||
Pair time (%) = 0.49816 (67.2287)
|
||||
Neigh time (%) = 0.00372899 (0.503241)
|
||||
Comm time (%) = 0.0982414 (13.2581)
|
||||
Outpt time (%) = 0.0351989 (4.75023)
|
||||
Other time (%) = 0.105664 (14.2598)
|
||||
|
||||
Nlocal: 100 ave 109 max 96 min
|
||||
Histogram: 2 0 1 0 0 0 0 0 0 1
|
||||
Nghost: 115.75 ave 120 max 108 min
|
||||
Histogram: 1 0 0 0 0 0 1 0 0 2
|
||||
Neighs: 473 ave 500 max 456 min
|
||||
Histogram: 1 1 0 1 0 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 1892
|
||||
Ave neighs/atom = 4.73
|
||||
Neighbor list builds = 152
|
||||
Dangerous builds = 77
|
||||
|
||||
# run dynamics on dense system
|
||||
|
||||
unfix 1
|
||||
fix 1 all nve/asphere
|
||||
|
||||
run 2000
|
||||
Memory usage per processor = 2.56081 Mbytes
|
||||
Step rot E_pair TotEng Press Volume
|
||||
2000 1.9311181 0.17205165 2.1209583 1.3796723 1657.9242
|
||||
2100 1.9516972 0.15050034 2.1113621 1.1750685 1657.9242
|
||||
2200 1.9410444 0.1617683 2.122019 1.2634696 1657.9242
|
||||
2300 1.918524 0.185457 2.1121008 1.3486177 1657.9242
|
||||
2400 1.9148973 0.18929207 2.1281553 1.3450222 1657.9242
|
||||
2500 1.8892245 0.21635013 2.1016576 1.5081781 1657.9242
|
||||
2600 1.9450941 0.15744769 2.0838764 1.2106283 1657.9242
|
||||
2700 1.9229729 0.18066636 2.1170012 1.3384026 1657.9242
|
||||
2800 1.9512215 0.15099708 2.0988078 1.2134332 1657.9242
|
||||
2900 1.9211262 0.18279164 2.0994516 1.3620722 1657.9242
|
||||
3000 1.9067873 0.19775133 2.0931298 1.4157491 1657.9242
|
||||
3100 1.9114597 0.19296344 2.1126573 1.4113467 1657.9242
|
||||
3200 1.9427389 0.15998514 2.0865326 1.3075162 1657.9242
|
||||
3300 1.9111611 0.19317498 2.1216594 1.4309808 1657.9242
|
||||
3400 1.9538376 0.14832978 2.1210136 1.2276218 1657.9242
|
||||
3500 1.9244325 0.17929335 2.0825156 1.3186896 1657.9242
|
||||
3600 1.9511821 0.15107571 2.1197986 1.22719 1657.9242
|
||||
3700 1.9369697 0.16601425 2.0970268 1.2812926 1657.9242
|
||||
3800 1.9418102 0.16093712 2.1231344 1.2354661 1657.9242
|
||||
3900 1.9450309 0.15761885 2.1394788 1.2392737 1657.9242
|
||||
4000 1.9350163 0.1681857 2.1142313 1.2676157 1657.9242
|
||||
Loop time of 1.19218 on 4 procs for 2000 steps with 400 atoms
|
||||
|
||||
Pair time (%) = 0.951021 (79.7717)
|
||||
Neigh time (%) = 0.00177264 (0.148689)
|
||||
Comm time (%) = 0.143989 (12.0778)
|
||||
Outpt time (%) = 0.0352837 (2.9596)
|
||||
Other time (%) = 0.0601116 (5.04217)
|
||||
|
||||
Nlocal: 100 ave 107 max 97 min
|
||||
Histogram: 1 2 0 0 0 0 0 0 0 1
|
||||
Nghost: 117.5 ave 121 max 115 min
|
||||
Histogram: 1 1 0 0 0 1 0 0 0 1
|
||||
Neighs: 475.75 ave 511 max 446 min
|
||||
Histogram: 1 0 0 1 1 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 1903
|
||||
Ave neighs/atom = 4.7575
|
||||
Neighbor list builds = 49
|
||||
Dangerous builds = 0
|
|
@ -1,122 +0,0 @@
|
|||
LAMMPS (10 Sep 2010)
|
||||
# 2-d LJ flow simulation
|
||||
|
||||
dimension 2
|
||||
boundary p s p
|
||||
|
||||
atom_style atomic
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 5
|
||||
|
||||
# create geometry
|
||||
|
||||
lattice hex 0.7
|
||||
Lattice spacing in x,y,z = 1.28436 2.22457 1.28436
|
||||
region box block 0 20 0 10 -0.25 0.25
|
||||
create_box 3 box
|
||||
Created orthogonal box = (0 0 -0.321089) to (25.6871 22.2457 0.321089)
|
||||
1 by 1 by 1 processor grid
|
||||
create_atoms 1 box
|
||||
Created 420 atoms
|
||||
|
||||
mass 1 1.0
|
||||
mass 2 1.0
|
||||
mass 3 1.0
|
||||
|
||||
# LJ potentials
|
||||
|
||||
pair_style lj/cut 1.12246
|
||||
pair_coeff * * 1.0 1.0 1.12246
|
||||
|
||||
# define groups
|
||||
|
||||
region 1 block INF INF INF 1.25 INF INF
|
||||
group lower region 1
|
||||
60 atoms in group lower
|
||||
region 2 block INF INF 8.75 INF INF INF
|
||||
group upper region 2
|
||||
60 atoms in group upper
|
||||
group boundary union lower upper
|
||||
120 atoms in group boundary
|
||||
group flow subtract all boundary
|
||||
300 atoms in group flow
|
||||
|
||||
set group lower type 2
|
||||
60 settings made for type
|
||||
set group upper type 3
|
||||
60 settings made for type
|
||||
|
||||
# initial velocities
|
||||
|
||||
compute mobile flow temp
|
||||
velocity flow create 1.0 482748 temp mobile
|
||||
fix 1 all nve
|
||||
fix 2 flow temp/rescale 200 1.0 1.0 0.02 1.0
|
||||
fix_modify 2 temp mobile
|
||||
|
||||
# Couette flow
|
||||
|
||||
velocity lower set 0.0 0.0 0.0
|
||||
velocity upper set 3.0 0.0 0.0
|
||||
fix 3 boundary setforce 0.0 0.0 0.0
|
||||
fix 4 all enforce2d
|
||||
|
||||
# Poisseuille flow
|
||||
|
||||
#velocity boundary set 0.0 0.0 0.0
|
||||
#fix 3 lower setforce 0.0 0.0 0.0
|
||||
#fix 4 upper setforce 0.0 NULL 0.0
|
||||
#fix 5 upper aveforce 0.0 -1.0 0.0
|
||||
#fix 6 flow addforce 0.5 0.0 0.0
|
||||
#fix 7 all enforce2d
|
||||
|
||||
# Run
|
||||
|
||||
timestep 0.003
|
||||
thermo 500
|
||||
thermo_modify temp mobile
|
||||
|
||||
dump 1 all atom 50 dump.flow
|
||||
run 10000
|
||||
Memory usage per processor = 1.68525 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
0 1 0 0 0.71190476 0.5232453 571.43371
|
||||
500 1.0644427 -0.31382888 0 0.44395296 3.0018809 571.43371
|
||||
1000 1 -0.42965445 0 0.28225032 2.9617821 571.43371
|
||||
1500 1.0739874 -0.41189772 0 0.35267901 2.5626845 571.43371
|
||||
2000 1 -0.40814279 0 0.30376197 2.923516 571.43371
|
||||
2500 1.1930756 -0.38494744 0 0.46440874 2.8344861 571.43371
|
||||
3000 1 -0.45104936 0 0.2608554 2.6581476 571.43371
|
||||
3500 1.1157229 -0.42511668 0 0.36917176 2.548283 571.43371
|
||||
4000 0.99847156 -0.38248232 0 0.32833434 2.7743789 571.43371
|
||||
4500 0.99986482 -0.40537662 0 0.30643191 2.5662059 571.43371
|
||||
5000 0.98699088 -0.42972933 0 0.27291418 2.8700314 571.43371
|
||||
5500 0.99529887 -0.4099323 0 0.2986257 2.6108218 571.43371
|
||||
6000 1 -0.37315745 0 0.33874731 2.6162108 571.43371
|
||||
6500 1.0875953 -0.43070589 0 0.34355841 2.4212644 571.43371
|
||||
7000 1 -0.37770812 0 0.33419664 2.3471175 571.43371
|
||||
7500 1.0225134 -0.39148836 0 0.33644382 2.3372521 571.43371
|
||||
8000 1 -0.4303298 0 0.28157496 2.6649863 571.43371
|
||||
8500 1.0059281 -0.47968607 0 0.23643894 2.2977497 571.43371
|
||||
9000 1 -0.47706517 0 0.23483959 2.3965332 571.43371
|
||||
9500 1.034152 -0.43908184 0 0.29713592 2.0674205 571.43371
|
||||
10000 1 -0.42405289 0 0.28785187 2.0333283 571.43371
|
||||
Loop time of 0.603103 on 1 procs for 10000 steps with 420 atoms
|
||||
|
||||
Pair time (%) = 0.215889 (35.7964)
|
||||
Neigh time (%) = 0.0685942 (11.3736)
|
||||
Comm time (%) = 0.0171051 (2.83618)
|
||||
Outpt time (%) = 0.141902 (23.5286)
|
||||
Other time (%) = 0.159612 (26.4652)
|
||||
|
||||
Nlocal: 420 ave 420 max 420 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 50 ave 50 max 50 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 955 ave 955 max 955 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 955
|
||||
Ave neighs/atom = 2.27381
|
||||
Neighbor list builds = 992
|
||||
Dangerous builds = 0
|
|
@ -1,122 +0,0 @@
|
|||
LAMMPS (10 Sep 2010)
|
||||
# 2-d LJ flow simulation
|
||||
|
||||
dimension 2
|
||||
boundary p s p
|
||||
|
||||
atom_style atomic
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 5
|
||||
|
||||
# create geometry
|
||||
|
||||
lattice hex 0.7
|
||||
Lattice spacing in x,y,z = 1.28436 2.22457 1.28436
|
||||
region box block 0 20 0 10 -0.25 0.25
|
||||
create_box 3 box
|
||||
Created orthogonal box = (0 0 -0.321089) to (25.6871 22.2457 0.321089)
|
||||
2 by 2 by 1 processor grid
|
||||
create_atoms 1 box
|
||||
Created 420 atoms
|
||||
|
||||
mass 1 1.0
|
||||
mass 2 1.0
|
||||
mass 3 1.0
|
||||
|
||||
# LJ potentials
|
||||
|
||||
pair_style lj/cut 1.12246
|
||||
pair_coeff * * 1.0 1.0 1.12246
|
||||
|
||||
# define groups
|
||||
|
||||
region 1 block INF INF INF 1.25 INF INF
|
||||
group lower region 1
|
||||
60 atoms in group lower
|
||||
region 2 block INF INF 8.75 INF INF INF
|
||||
group upper region 2
|
||||
60 atoms in group upper
|
||||
group boundary union lower upper
|
||||
120 atoms in group boundary
|
||||
group flow subtract all boundary
|
||||
300 atoms in group flow
|
||||
|
||||
set group lower type 2
|
||||
60 settings made for type
|
||||
set group upper type 3
|
||||
60 settings made for type
|
||||
|
||||
# initial velocities
|
||||
|
||||
compute mobile flow temp
|
||||
velocity flow create 1.0 482748 temp mobile
|
||||
fix 1 all nve
|
||||
fix 2 flow temp/rescale 200 1.0 1.0 0.02 1.0
|
||||
fix_modify 2 temp mobile
|
||||
|
||||
# Couette flow
|
||||
|
||||
velocity lower set 0.0 0.0 0.0
|
||||
velocity upper set 3.0 0.0 0.0
|
||||
fix 3 boundary setforce 0.0 0.0 0.0
|
||||
fix 4 all enforce2d
|
||||
|
||||
# Poisseuille flow
|
||||
|
||||
#velocity boundary set 0.0 0.0 0.0
|
||||
#fix 3 lower setforce 0.0 0.0 0.0
|
||||
#fix 4 upper setforce 0.0 NULL 0.0
|
||||
#fix 5 upper aveforce 0.0 -1.0 0.0
|
||||
#fix 6 flow addforce 0.5 0.0 0.0
|
||||
#fix 7 all enforce2d
|
||||
|
||||
# Run
|
||||
|
||||
timestep 0.003
|
||||
thermo 500
|
||||
thermo_modify temp mobile
|
||||
|
||||
dump 1 all atom 50 dump.flow
|
||||
run 10000
|
||||
Memory usage per processor = 1.67714 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
0 1 0 0 0.71190476 0.5232453 571.43371
|
||||
500 1.0951876 -0.33403931 0 0.44562996 3.2508527 571.43371
|
||||
1000 1 -0.3731019 0 0.33880286 2.856717 571.43371
|
||||
1500 1.0366879 -0.36031105 0 0.37771198 3.0202123 571.43371
|
||||
2000 1 -0.41052955 0 0.30137522 2.8657413 571.43371
|
||||
2500 1.1228407 -0.37042187 0 0.4289338 2.945087 571.43371
|
||||
3000 1 -0.38445437 0 0.32745039 2.5940132 571.43371
|
||||
3500 0.98347805 -0.45261096 0 0.24753175 2.7993099 571.43371
|
||||
4000 1 -0.4065517 0 0.30535307 2.6210066 571.43371
|
||||
4500 1.1209102 -0.40962998 0 0.38835132 2.4000886 571.43371
|
||||
5000 1 -0.41496008 0 0.29694469 2.4655161 571.43371
|
||||
5500 0.97933303 -0.39271136 0 0.30448049 2.7152128 571.43371
|
||||
6000 1 -0.3939977 0 0.31790706 2.4334363 571.43371
|
||||
6500 1.0519775 -0.50040975 0 0.24849803 2.5037073 571.43371
|
||||
7000 1 -0.42318431 0 0.28872046 2.467848 571.43371
|
||||
7500 1.1143879 -0.41498175 0 0.37835632 2.4540473 571.43371
|
||||
8000 1 -0.46010124 0 0.25180353 2.5558114 571.43371
|
||||
8500 1.0240867 -0.45394562 0 0.27510657 2.4271829 571.43371
|
||||
9000 1 -0.4381772 0 0.27372756 2.4112541 571.43371
|
||||
9500 1.0233668 -0.40460424 0 0.32393546 2.4071091 571.43371
|
||||
10000 1 -0.4130336 0 0.29887116 2.3859891 571.43371
|
||||
Loop time of 0.408758 on 4 procs for 10000 steps with 420 atoms
|
||||
|
||||
Pair time (%) = 0.0526227 (12.8738)
|
||||
Neigh time (%) = 0.0170135 (4.16224)
|
||||
Comm time (%) = 0.15774 (38.5901)
|
||||
Outpt time (%) = 0.089152 (21.8104)
|
||||
Other time (%) = 0.0922299 (22.5634)
|
||||
|
||||
Nlocal: 105 ave 113 max 93 min
|
||||
Histogram: 1 0 0 0 1 0 0 0 0 2
|
||||
Nghost: 41.5 ave 48 max 34 min
|
||||
Histogram: 1 0 0 0 0 1 1 0 0 1
|
||||
Neighs: 235.25 ave 295 max 177 min
|
||||
Histogram: 1 1 0 0 0 0 0 0 1 1
|
||||
|
||||
Total # of neighbors = 941
|
||||
Ave neighs/atom = 2.24048
|
||||
Neighbor list builds = 964
|
||||
Dangerous builds = 0
|
|
@ -1,122 +0,0 @@
|
|||
LAMMPS (10 Sep 2010)
|
||||
# 2-d LJ flow simulation
|
||||
|
||||
dimension 2
|
||||
boundary p s p
|
||||
|
||||
atom_style atomic
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 5
|
||||
|
||||
# create geometry
|
||||
|
||||
lattice hex 0.7
|
||||
Lattice spacing in x,y,z = 1.28436 2.22457 1.28436
|
||||
region box block 0 20 0 10 -0.25 0.25
|
||||
create_box 3 box
|
||||
Created orthogonal box = (0 0 -0.321089) to (25.6871 22.2457 0.321089)
|
||||
1 by 1 by 1 processor grid
|
||||
create_atoms 1 box
|
||||
Created 420 atoms
|
||||
|
||||
mass 1 1.0
|
||||
mass 2 1.0
|
||||
mass 3 1.0
|
||||
|
||||
# LJ potentials
|
||||
|
||||
pair_style lj/cut 1.12246
|
||||
pair_coeff * * 1.0 1.0 1.12246
|
||||
|
||||
# define groups
|
||||
|
||||
region 1 block INF INF INF 1.25 INF INF
|
||||
group lower region 1
|
||||
60 atoms in group lower
|
||||
region 2 block INF INF 8.75 INF INF INF
|
||||
group upper region 2
|
||||
60 atoms in group upper
|
||||
group boundary union lower upper
|
||||
120 atoms in group boundary
|
||||
group flow subtract all boundary
|
||||
300 atoms in group flow
|
||||
|
||||
set group lower type 2
|
||||
60 settings made for type
|
||||
set group upper type 3
|
||||
60 settings made for type
|
||||
|
||||
# initial velocities
|
||||
|
||||
compute mobile flow temp
|
||||
velocity flow create 1.0 482748 temp mobile
|
||||
fix 1 all nve
|
||||
fix 2 flow temp/rescale 200 1.0 1.0 0.02 1.0
|
||||
fix_modify 2 temp mobile
|
||||
|
||||
# Couette flow
|
||||
|
||||
#velocity lower set 0.0 0.0 0.0
|
||||
#velocity upper set 3.0 0.0 0.0
|
||||
#fix 3 boundary setforce 0.0 0.0 0.0
|
||||
#fix 4 all enforce2d
|
||||
|
||||
# Poisseuille flow
|
||||
|
||||
velocity boundary set 0.0 0.0 0.0
|
||||
fix 3 lower setforce 0.0 0.0 0.0
|
||||
fix 4 upper setforce 0.0 NULL 0.0
|
||||
fix 5 upper aveforce 0.0 -1.0 0.0
|
||||
fix 6 flow addforce 0.5 0.0 0.0
|
||||
fix 7 all enforce2d
|
||||
|
||||
# Run
|
||||
|
||||
timestep 0.003
|
||||
thermo 500
|
||||
thermo_modify temp mobile
|
||||
|
||||
dump 1 all atom 25 dump.flow
|
||||
run 10000
|
||||
Memory usage per processor = 1.68525 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
0 1 0 0 0.71190476 0.5232453 571.43371
|
||||
500 1.0990751 -0.36396768 0 0.41846911 2.5229954 575.44891
|
||||
1000 1 -0.34609791 0 0.36580685 1.9739861 584.56264
|
||||
1500 1.2112861 -0.39062708 0 0.47169327 1.5221639 587.13863
|
||||
2000 1 -0.39956949 0 0.31233527 1.2499009 582.89761
|
||||
2500 1.2236323 -0.40128446 0 0.46982521 1.4279626 569.92814
|
||||
3000 1 -0.48849341 0 0.22341135 1.5094342 553.53722
|
||||
3500 1.2404531 -0.63017461 0 0.25290984 1.7684919 535.11692
|
||||
4000 1 -0.71551408 0 -0.0036093194 2.2079801 516.62236
|
||||
4500 1.2253142 -0.76279403 0 0.10951296 2.6160527 503.09551
|
||||
5000 1 -0.79031676 0 -0.078411998 3.0921313 499.00007
|
||||
5500 1.2025712 -0.74032174 0 0.11579442 2.5892112 502.06255
|
||||
6000 1 -0.6581062 0 0.053798563 2.0984473 510.32132
|
||||
6500 1.2126636 -0.65632165 0 0.20697931 2.0771501 515.46227
|
||||
7000 1 -0.68607157 0 0.02583319 1.9548014 518.03757
|
||||
7500 1.2318514 -0.64168507 0 0.23527579 1.8621166 515.41686
|
||||
8000 1 -0.69622159 0 0.015683171 2.1564483 508.61671
|
||||
8500 1.2204376 -0.74071986 0 0.12811549 2.3967887 501.80266
|
||||
9000 1 -0.79193368 0 -0.080028922 2.4413256 499.77059
|
||||
9500 1.2151255 -0.75195108 0 0.11310255 2.4315907 500.33116
|
||||
10000 1 -0.76066018 0 -0.048755416 2.4113886 502.50751
|
||||
Loop time of 0.764731 on 1 procs for 10000 steps with 420 atoms
|
||||
|
||||
Pair time (%) = 0.234223 (30.6282)
|
||||
Neigh time (%) = 0.0379255 (4.95932)
|
||||
Comm time (%) = 0.0148194 (1.93786)
|
||||
Outpt time (%) = 0.256361 (33.523)
|
||||
Other time (%) = 0.221402 (28.9516)
|
||||
|
||||
Nlocal: 420 ave 420 max 420 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 50 ave 50 max 50 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 1124 ave 1124 max 1124 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 1124
|
||||
Ave neighs/atom = 2.67619
|
||||
Neighbor list builds = 562
|
||||
Dangerous builds = 0
|
|
@ -1,122 +0,0 @@
|
|||
LAMMPS (10 Sep 2010)
|
||||
# 2-d LJ flow simulation
|
||||
|
||||
dimension 2
|
||||
boundary p s p
|
||||
|
||||
atom_style atomic
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 5
|
||||
|
||||
# create geometry
|
||||
|
||||
lattice hex 0.7
|
||||
Lattice spacing in x,y,z = 1.28436 2.22457 1.28436
|
||||
region box block 0 20 0 10 -0.25 0.25
|
||||
create_box 3 box
|
||||
Created orthogonal box = (0 0 -0.321089) to (25.6871 22.2457 0.321089)
|
||||
2 by 2 by 1 processor grid
|
||||
create_atoms 1 box
|
||||
Created 420 atoms
|
||||
|
||||
mass 1 1.0
|
||||
mass 2 1.0
|
||||
mass 3 1.0
|
||||
|
||||
# LJ potentials
|
||||
|
||||
pair_style lj/cut 1.12246
|
||||
pair_coeff * * 1.0 1.0 1.12246
|
||||
|
||||
# define groups
|
||||
|
||||
region 1 block INF INF INF 1.25 INF INF
|
||||
group lower region 1
|
||||
60 atoms in group lower
|
||||
region 2 block INF INF 8.75 INF INF INF
|
||||
group upper region 2
|
||||
60 atoms in group upper
|
||||
group boundary union lower upper
|
||||
120 atoms in group boundary
|
||||
group flow subtract all boundary
|
||||
300 atoms in group flow
|
||||
|
||||
set group lower type 2
|
||||
60 settings made for type
|
||||
set group upper type 3
|
||||
60 settings made for type
|
||||
|
||||
# initial velocities
|
||||
|
||||
compute mobile flow temp
|
||||
velocity flow create 1.0 482748 temp mobile
|
||||
fix 1 all nve
|
||||
fix 2 flow temp/rescale 200 1.0 1.0 0.02 1.0
|
||||
fix_modify 2 temp mobile
|
||||
|
||||
# Couette flow
|
||||
|
||||
#velocity lower set 0.0 0.0 0.0
|
||||
#velocity upper set 3.0 0.0 0.0
|
||||
#fix 3 boundary setforce 0.0 0.0 0.0
|
||||
#fix 4 all enforce2d
|
||||
|
||||
# Poisseuille flow
|
||||
|
||||
velocity boundary set 0.0 0.0 0.0
|
||||
fix 3 lower setforce 0.0 0.0 0.0
|
||||
fix 4 upper setforce 0.0 NULL 0.0
|
||||
fix 5 upper aveforce 0.0 -1.0 0.0
|
||||
fix 6 flow addforce 0.5 0.0 0.0
|
||||
fix 7 all enforce2d
|
||||
|
||||
# Run
|
||||
|
||||
timestep 0.003
|
||||
thermo 500
|
||||
thermo_modify temp mobile
|
||||
|
||||
dump 1 all atom 25 dump.flow
|
||||
run 10000
|
||||
Memory usage per processor = 1.67714 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
0 1 0 0 0.71190476 0.5232453 571.43371
|
||||
500 1.0758737 -0.36090417 0 0.40501541 2.782759 574.95676
|
||||
1000 1 -0.35701441 0 0.35489035 2.0579148 585.60492
|
||||
1500 1.2368663 -0.37709732 0 0.50343367 1.4868643 587.08385
|
||||
2000 1 -0.39362939 0 0.31827537 1.4238684 578.83266
|
||||
2500 1.2272957 -0.423819 0 0.44989866 1.4547395 570.04942
|
||||
3000 1 -0.49143403 0 0.22047073 1.5348969 554.87718
|
||||
3500 1.2444908 -0.597618 0 0.2883409 1.8757604 536.90691
|
||||
4000 1 -0.70133089 0 0.010573874 2.1399937 521.35928
|
||||
4500 1.2212572 -0.74525028 0 0.12416857 2.7605953 507.52559
|
||||
5000 1 -0.77887442 0 -0.066969662 2.9849792 501.10169
|
||||
5500 1.2118683 -0.76479769 0 0.097937148 2.7555194 505.25255
|
||||
6000 1 -0.64166654 0 0.070238224 2.4653816 510.17292
|
||||
6500 1.2230732 -0.66072614 0 0.20998549 2.0855543 517.97007
|
||||
7000 1 -0.61750407 0 0.094400687 1.9316563 520.97755
|
||||
7500 1.2289276 -0.68159213 0 0.19328728 2.0003789 520.18556
|
||||
8000 1 -0.69786226 0 0.014042499 2.1485637 517.24977
|
||||
8500 1.2206044 -0.75028089 0 0.11867321 2.3924356 513.28362
|
||||
9000 1 -0.75191705 0 -0.040012285 2.521768 509.91505
|
||||
9500 1.2149548 -0.71491732 0 0.15001477 2.3827722 508.86228
|
||||
10000 1 -0.71239141 0 -0.00048664424 2.3193862 508.75244
|
||||
Loop time of 0.583839 on 4 procs for 10000 steps with 420 atoms
|
||||
|
||||
Pair time (%) = 0.0577239 (9.88695)
|
||||
Neigh time (%) = 0.0102308 (1.75233)
|
||||
Comm time (%) = 0.152556 (26.1298)
|
||||
Outpt time (%) = 0.172096 (29.4766)
|
||||
Other time (%) = 0.191233 (32.7544)
|
||||
|
||||
Nlocal: 105 ave 107 max 104 min
|
||||
Histogram: 2 0 0 1 0 0 0 0 0 1
|
||||
Nghost: 43.5 ave 45 max 42 min
|
||||
Histogram: 1 0 0 1 0 0 1 0 0 1
|
||||
Neighs: 279.5 ave 296 max 265 min
|
||||
Histogram: 2 0 0 0 0 0 0 1 0 1
|
||||
|
||||
Total # of neighbors = 1118
|
||||
Ave neighs/atom = 2.6619
|
||||
Neighbor list builds = 565
|
||||
Dangerous builds = 0
|
|
@ -1,140 +0,0 @@
|
|||
LAMMPS (10 Sep 2010)
|
||||
# 2d friction 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 50 0 22 -0.25 0.25
|
||||
create_box 4 box
|
||||
Created orthogonal box = (0 0 -0.283174) to (56.6348 43.1615 0.283174)
|
||||
1 by 1 by 1 processor grid
|
||||
|
||||
mass 1 1.0
|
||||
mass 2 1.0
|
||||
mass 3 1.0
|
||||
mass 4 1.0
|
||||
|
||||
# atom regions
|
||||
|
||||
region lo-fixed block INF INF INF 1.1 INF INF
|
||||
region lo-slab block INF INF INF 7 INF INF
|
||||
region above-lo block INF INF INF 7 INF INF side out
|
||||
region hi-fixed block INF INF 20.9 INF INF INF
|
||||
region hi-slab block INF INF 15 INF INF INF
|
||||
region below-hi block INF INF 15 INF INF INF side out
|
||||
region lo-asperity sphere 32 7 0 8
|
||||
region hi-asperity sphere 18 15 0 8
|
||||
region lo-half-sphere intersect 2 lo-asperity above-lo
|
||||
region hi-half-sphere intersect 2 hi-asperity below-hi
|
||||
|
||||
# create 2 surfaces with asperities
|
||||
|
||||
create_atoms 1 region lo-slab
|
||||
Created 750 atoms
|
||||
create_atoms 1 region hi-slab
|
||||
Created 750 atoms
|
||||
create_atoms 2 region lo-half-sphere
|
||||
Created 112 atoms
|
||||
create_atoms 3 region hi-half-sphere
|
||||
Created 112 atoms
|
||||
|
||||
# LJ potentials
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff * * 1.0 1.0 2.5
|
||||
|
||||
# define groups
|
||||
|
||||
group lo region lo-slab
|
||||
750 atoms in group lo
|
||||
group lo type 2
|
||||
862 atoms in group lo
|
||||
group hi region hi-slab
|
||||
750 atoms in group hi
|
||||
group hi type 3
|
||||
862 atoms in group hi
|
||||
group lo-fixed region lo-fixed
|
||||
150 atoms in group lo-fixed
|
||||
group hi-fixed region hi-fixed
|
||||
150 atoms in group hi-fixed
|
||||
group boundary union lo-fixed hi-fixed
|
||||
300 atoms in group boundary
|
||||
group mobile subtract all boundary
|
||||
1424 atoms in group mobile
|
||||
|
||||
set group lo-fixed type 4
|
||||
150 settings made for type
|
||||
set group hi-fixed type 4
|
||||
150 settings made for type
|
||||
|
||||
# initial velocities
|
||||
|
||||
compute new mobile temp/partial 0 1 0
|
||||
velocity mobile create 0.1 482748 temp new
|
||||
velocity hi set 1.0 0.0 0.0 sum yes
|
||||
|
||||
# fixes
|
||||
|
||||
fix 1 all nve
|
||||
fix 2 boundary setforce 0.0 0.0 0.0
|
||||
fix 3 mobile temp/rescale 200 0.1 0.1 0.02 1.0
|
||||
fix_modify 3 temp new
|
||||
|
||||
# Run
|
||||
|
||||
timestep 0.0025
|
||||
thermo 1000
|
||||
thermo_modify temp new
|
||||
|
||||
dump 1 all atom 500 dump.friction
|
||||
run 20000
|
||||
Memory usage per processor = 1.73539 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
0 0.1 -3.1333672 0 -3.0921259 -1.1440102 2444.4558
|
||||
1000 0.1 -3.0915465 0 -3.0503052 0.010017516 2444.4558
|
||||
2000 0.1 -3.0826487 0 -3.0414074 -0.42021097 2444.4558
|
||||
3000 0.089819692 -3.07584 0 -3.0387972 -0.25257042 2444.4558
|
||||
4000 0.098489874 -3.0667093 0 -3.0260907 -0.25511521 2444.4558
|
||||
5000 0.11379986 -3.0557087 0 -3.0087762 -0.080886978 2444.4558
|
||||
6000 0.11269179 -3.04532 0 -2.9988445 -0.33387724 2444.4558
|
||||
7000 0.1 -3.0380598 0 -2.9968185 -0.32430244 2444.4558
|
||||
8000 0.1 -3.0346458 0 -2.9934045 -0.38022997 2444.4558
|
||||
9000 0.1 -3.0323928 0 -2.9911515 -0.42944097 2444.4558
|
||||
10000 0.1 -3.0354969 0 -2.9942556 -0.3547036 2444.4558
|
||||
11000 0.11248007 -3.0371526 0 -2.9907643 -0.42222237 2444.4558
|
||||
12000 0.10241295 -3.0422315 0 -2.9999951 -0.24193736 2444.4558
|
||||
13000 0.11139984 -3.044969 0 -2.9990263 -0.32692165 2444.4558
|
||||
14000 0.099297055 -3.0415792 0 -3.0006278 -0.34441013 2444.4558
|
||||
15000 0.11494243 -3.045278 0 -2.9978742 -0.26868839 2444.4558
|
||||
16000 0.11211716 -3.0460201 0 -2.9997815 -0.27620024 2444.4558
|
||||
17000 0.11246574 -3.0461857 0 -2.9998034 -0.31782055 2444.4558
|
||||
18000 0.11194476 -3.0440786 0 -2.9979112 -0.35902467 2444.4558
|
||||
19000 0.11200621 -3.0473992 0 -3.0012064 -0.25540459 2444.4558
|
||||
20000 0.10818968 -3.0456459 0 -3.0010271 -0.29452342 2444.4558
|
||||
Loop time of 10.5557 on 1 procs for 20000 steps with 1724 atoms
|
||||
|
||||
Pair time (%) = 8.7916 (83.2874)
|
||||
Neigh time (%) = 0.439275 (4.16148)
|
||||
Comm time (%) = 0.0686255 (0.650125)
|
||||
Outpt time (%) = 0.105519 (0.999635)
|
||||
Other time (%) = 1.15071 (10.9013)
|
||||
|
||||
Nlocal: 1724 ave 1724 max 1724 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 145 ave 145 max 145 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 14369 ave 14369 max 14369 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 14369
|
||||
Ave neighs/atom = 8.33469
|
||||
Neighbor list builds = 717
|
||||
Dangerous builds = 0
|
|
@ -1,140 +0,0 @@
|
|||
LAMMPS (10 Sep 2010)
|
||||
# 2d friction 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 50 0 22 -0.25 0.25
|
||||
create_box 4 box
|
||||
Created orthogonal box = (0 0 -0.283174) to (56.6348 43.1615 0.283174)
|
||||
2 by 2 by 1 processor grid
|
||||
|
||||
mass 1 1.0
|
||||
mass 2 1.0
|
||||
mass 3 1.0
|
||||
mass 4 1.0
|
||||
|
||||
# atom regions
|
||||
|
||||
region lo-fixed block INF INF INF 1.1 INF INF
|
||||
region lo-slab block INF INF INF 7 INF INF
|
||||
region above-lo block INF INF INF 7 INF INF side out
|
||||
region hi-fixed block INF INF 20.9 INF INF INF
|
||||
region hi-slab block INF INF 15 INF INF INF
|
||||
region below-hi block INF INF 15 INF INF INF side out
|
||||
region lo-asperity sphere 32 7 0 8
|
||||
region hi-asperity sphere 18 15 0 8
|
||||
region lo-half-sphere intersect 2 lo-asperity above-lo
|
||||
region hi-half-sphere intersect 2 hi-asperity below-hi
|
||||
|
||||
# create 2 surfaces with asperities
|
||||
|
||||
create_atoms 1 region lo-slab
|
||||
Created 750 atoms
|
||||
create_atoms 1 region hi-slab
|
||||
Created 750 atoms
|
||||
create_atoms 2 region lo-half-sphere
|
||||
Created 112 atoms
|
||||
create_atoms 3 region hi-half-sphere
|
||||
Created 112 atoms
|
||||
|
||||
# LJ potentials
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff * * 1.0 1.0 2.5
|
||||
|
||||
# define groups
|
||||
|
||||
group lo region lo-slab
|
||||
750 atoms in group lo
|
||||
group lo type 2
|
||||
862 atoms in group lo
|
||||
group hi region hi-slab
|
||||
750 atoms in group hi
|
||||
group hi type 3
|
||||
862 atoms in group hi
|
||||
group lo-fixed region lo-fixed
|
||||
150 atoms in group lo-fixed
|
||||
group hi-fixed region hi-fixed
|
||||
150 atoms in group hi-fixed
|
||||
group boundary union lo-fixed hi-fixed
|
||||
300 atoms in group boundary
|
||||
group mobile subtract all boundary
|
||||
1424 atoms in group mobile
|
||||
|
||||
set group lo-fixed type 4
|
||||
150 settings made for type
|
||||
set group hi-fixed type 4
|
||||
150 settings made for type
|
||||
|
||||
# initial velocities
|
||||
|
||||
compute new mobile temp/partial 0 1 0
|
||||
velocity mobile create 0.1 482748 temp new
|
||||
velocity hi set 1.0 0.0 0.0 sum yes
|
||||
|
||||
# fixes
|
||||
|
||||
fix 1 all nve
|
||||
fix 2 boundary setforce 0.0 0.0 0.0
|
||||
fix 3 mobile temp/rescale 200 0.1 0.1 0.02 1.0
|
||||
fix_modify 3 temp new
|
||||
|
||||
# Run
|
||||
|
||||
timestep 0.0025
|
||||
thermo 1000
|
||||
thermo_modify temp new
|
||||
|
||||
dump 1 all atom 500 dump.friction
|
||||
run 20000
|
||||
Memory usage per processor = 1.69136 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
0 0.1 -3.1333672 0 -3.0921259 -1.1440102 2444.4558
|
||||
1000 0.081958665 -3.0927273 0 -3.0589265 -0.021850399 2444.4558
|
||||
2000 0.082641883 -3.0850764 0 -3.0509938 -0.44968978 2444.4558
|
||||
3000 0.092293442 -3.0748001 0 -3.0367371 -0.25358115 2444.4558
|
||||
4000 0.096012911 -3.0565129 0 -3.0169159 -0.027674947 2444.4558
|
||||
5000 0.1 -3.0465555 0 -3.0053142 -0.09934336 2444.4558
|
||||
6000 0.11642983 -3.0390782 0 -2.991061 -0.21038719 2444.4558
|
||||
7000 0.11597773 -3.0331763 0 -2.9853456 -0.46354952 2444.4558
|
||||
8000 0.11937909 -3.0305563 0 -2.9813228 -0.30779188 2444.4558
|
||||
9000 0.11109992 -3.0274146 0 -2.9815956 -0.52451724 2444.4558
|
||||
10000 0.11600378 -3.0164577 0 -2.9686163 -0.35721513 2444.4558
|
||||
11000 0.11403444 -3.0138385 0 -2.9668092 -0.45128937 2444.4558
|
||||
12000 0.11732466 -3.0220572 0 -2.973671 -0.26756468 2444.4558
|
||||
13000 0.10909933 -3.0270216 0 -2.9820276 -0.39570586 2444.4558
|
||||
14000 0.10530217 -3.0326565 0 -2.9892285 -0.1708647 2444.4558
|
||||
15000 0.11252086 -3.0326775 0 -2.9862724 -0.41750799 2444.4558
|
||||
16000 0.10635548 -3.0310857 0 -2.9872233 -0.27111401 2444.4558
|
||||
17000 0.11718463 -3.036313 0 -2.9879845 -0.34485392 2444.4558
|
||||
18000 0.11632659 -3.0376748 0 -2.9897002 -0.2781061 2444.4558
|
||||
19000 0.11302219 -3.0324168 0 -2.985805 -0.35512798 2444.4558
|
||||
20000 0.11916746 -3.0379931 0 -2.9888469 -0.30162295 2444.4558
|
||||
Loop time of 3.56169 on 4 procs for 20000 steps with 1724 atoms
|
||||
|
||||
Pair time (%) = 2.21851 (62.2882)
|
||||
Neigh time (%) = 0.110155 (3.09278)
|
||||
Comm time (%) = 0.753734 (21.1623)
|
||||
Outpt time (%) = 0.0866534 (2.43293)
|
||||
Other time (%) = 0.392634 (11.0238)
|
||||
|
||||
Nlocal: 431 ave 486 max 376 min
|
||||
Histogram: 1 0 0 1 0 0 1 0 0 1
|
||||
Nghost: 95 ave 119 max 75 min
|
||||
Histogram: 1 0 1 0 0 1 0 0 0 1
|
||||
Neighs: 3599 ave 4160 max 3136 min
|
||||
Histogram: 1 0 1 0 0 1 0 0 0 1
|
||||
|
||||
Total # of neighbors = 14396
|
||||
Ave neighs/atom = 8.35035
|
||||
Neighbor list builds = 708
|
||||
Dangerous builds = 0
|
|
@ -1,171 +0,0 @@
|
|||
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
|
|
@ -1,171 +0,0 @@
|
|||
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
|
|
@ -1,397 +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)
|
||||
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
|
|
@ -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
|
|
@ -1,60 +0,0 @@
|
|||
LAMMPS (10 Sep 2010)
|
||||
# Test of MEAM potential for SiC system
|
||||
|
||||
units metal
|
||||
boundary p p p
|
||||
|
||||
atom_style atomic
|
||||
|
||||
read_data data.meam
|
||||
orthogonal box = (-6 -6 -6) to (5.97232 5.97232 5.97232)
|
||||
1 by 1 by 1 processor grid
|
||||
128 atoms
|
||||
|
||||
pair_style meam
|
||||
pair_coeff * * library.meam Si C SiC.meam Si C
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 10
|
||||
|
||||
fix 1 all nve
|
||||
thermo 10
|
||||
timestep 0.001
|
||||
|
||||
dump 1 all atom 10 dump.meam
|
||||
|
||||
run 100
|
||||
Memory usage per processor = 4.86135 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 0 -636.93784 0 -636.93784 -76401.859
|
||||
10 1777.5718 -666.27518 0 -637.0945 -150596.32
|
||||
20 1908.6646 -668.42203 0 -637.08932 -120846.06
|
||||
30 1937.3373 -668.90047 0 -637.09706 -101367.81
|
||||
40 2110.906 -671.75978 0 -637.10706 -110475.14
|
||||
50 2057.8682 -670.89589 0 -637.11385 -107817.44
|
||||
60 1887.9614 -668.08977 0 -637.09693 -108906.46
|
||||
70 2036.4427 -670.53667 0 -637.10635 -113836.91
|
||||
80 2111.2748 -671.75001 0 -637.09124 -100964.78
|
||||
90 2087.3167 -671.34241 0 -637.07694 -95316.087
|
||||
100 1990.2171 -669.74712 0 -637.07564 -97755.737
|
||||
Loop time of 0.130551 on 1 procs for 100 steps with 128 atoms
|
||||
|
||||
Pair time (%) = 0.123446 (94.5576)
|
||||
Neigh time (%) = 0.00324249 (2.4837)
|
||||
Comm time (%) = 0.000821829 (0.629509)
|
||||
Outpt time (%) = 0.00235653 (1.80507)
|
||||
Other time (%) = 0.000684261 (0.524134)
|
||||
|
||||
Nlocal: 128 ave 128 max 128 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 541 ave 541 max 541 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 1537 ave 1537 max 1537 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
FullNghs: 3074 ave 3074 max 3074 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 3074
|
||||
Ave neighs/atom = 24.0156
|
||||
Neighbor list builds = 10
|
||||
Dangerous builds = 10
|
|
@ -1,60 +0,0 @@
|
|||
LAMMPS (10 Sep 2010)
|
||||
# Test of MEAM potential for SiC system
|
||||
|
||||
units metal
|
||||
boundary p p p
|
||||
|
||||
atom_style atomic
|
||||
|
||||
read_data data.meam
|
||||
orthogonal box = (-6 -6 -6) to (5.97232 5.97232 5.97232)
|
||||
1 by 2 by 2 processor grid
|
||||
128 atoms
|
||||
|
||||
pair_style meam
|
||||
pair_coeff * * library.meam Si C SiC.meam Si C
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 10
|
||||
|
||||
fix 1 all nve
|
||||
thermo 10
|
||||
timestep 0.001
|
||||
|
||||
dump 1 all atom 10 dump.meam
|
||||
|
||||
run 100
|
||||
Memory usage per processor = 4.74952 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 0 -636.93784 0 -636.93784 -76401.859
|
||||
10 1777.5718 -666.27518 0 -637.0945 -150596.32
|
||||
20 1908.6646 -668.42203 0 -637.08932 -120846.06
|
||||
30 1937.3373 -668.90047 0 -637.09706 -101367.81
|
||||
40 2110.906 -671.75978 0 -637.10706 -110475.14
|
||||
50 2057.8682 -670.89589 0 -637.11385 -107817.44
|
||||
60 1887.9614 -668.08977 0 -637.09693 -108906.46
|
||||
70 2036.4427 -670.53667 0 -637.10635 -113836.91
|
||||
80 2111.2748 -671.75001 0 -637.09124 -100964.78
|
||||
90 2087.3167 -671.34241 0 -637.07694 -95316.087
|
||||
100 1990.2171 -669.74712 0 -637.07564 -97755.737
|
||||
Loop time of 0.0783426 on 4 procs for 100 steps with 128 atoms
|
||||
|
||||
Pair time (%) = 0.0586382 (74.8484)
|
||||
Neigh time (%) = 0.000848234 (1.08272)
|
||||
Comm time (%) = 0.0157028 (20.0438)
|
||||
Outpt time (%) = 0.00275445 (3.5159)
|
||||
Other time (%) = 0.000398874 (0.509141)
|
||||
|
||||
Nlocal: 32 ave 35 max 29 min
|
||||
Histogram: 1 0 0 1 0 0 1 0 0 1
|
||||
Nghost: 292.25 ave 307 max 279 min
|
||||
Histogram: 1 0 1 0 0 0 1 0 0 1
|
||||
Neighs: 384.25 ave 432 max 327 min
|
||||
Histogram: 1 0 0 0 1 0 0 1 0 1
|
||||
FullNghs: 768.5 ave 859 max 657 min
|
||||
Histogram: 1 0 0 1 0 0 0 0 1 1
|
||||
|
||||
Total # of neighbors = 3074
|
||||
Ave neighs/atom = 24.0156
|
||||
Neighbor list builds = 10
|
||||
Dangerous builds = 10
|
|
@ -1,163 +0,0 @@
|
|||
LAMMPS (10 Sep 2010)
|
||||
# 3d metal shear simulation
|
||||
|
||||
units metal
|
||||
boundary s s p
|
||||
|
||||
atom_style atomic
|
||||
lattice fcc 3.52
|
||||
Lattice spacing in x,y,z = 3.52 3.52 3.52
|
||||
region box block 0 16.0 0 10.0 0 2.828427
|
||||
create_box 3 box
|
||||
Created orthogonal box = (0 0 0) to (56.32 35.2 9.95606)
|
||||
1 by 1 by 1 processor grid
|
||||
|
||||
lattice fcc 3.52 orient x 1 0 0 orient y 0 1 1 orient z 0 -1 1 origin 0.5 0 0
|
||||
Lattice spacing in x,y,z = 3.52 4.97803 4.97803
|
||||
create_atoms 1 box
|
||||
Created 1912 atoms
|
||||
|
||||
pair_style meam
|
||||
pair_coeff * * library.meam Ni4 Ni.meam Ni4 Ni4 Ni4
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 5
|
||||
|
||||
region lower block INF INF INF 0.9 INF INF
|
||||
region upper block INF INF 6.1 INF INF INF
|
||||
group lower region lower
|
||||
264 atoms in group lower
|
||||
group upper region upper
|
||||
264 atoms in group upper
|
||||
group boundary union lower upper
|
||||
528 atoms in group boundary
|
||||
group mobile subtract all boundary
|
||||
1384 atoms in group mobile
|
||||
|
||||
set group lower type 2
|
||||
264 settings made for type
|
||||
set group upper type 3
|
||||
264 settings made for type
|
||||
|
||||
# void
|
||||
|
||||
#region void cylinder z 8 5 2.5 INF INF
|
||||
#delete_atoms region void
|
||||
|
||||
# temp controllers
|
||||
|
||||
compute new3d mobile temp
|
||||
compute new2d mobile temp/partial 0 1 1
|
||||
|
||||
# equilibrate
|
||||
|
||||
velocity mobile create 300.0 5812775 temp new3d
|
||||
fix 1 all nve
|
||||
fix 2 boundary setforce 0.0 0.0 0.0
|
||||
|
||||
fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
|
||||
fix_modify 3 temp new3d
|
||||
|
||||
thermo 25
|
||||
thermo_modify temp new3d
|
||||
|
||||
timestep 0.001
|
||||
run 100
|
||||
Memory usage per processor = 6.3218 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
0 300 -8232.7767 0 -8179.1466 1387.2089 19539.346
|
||||
25 222.78953 -8188.1215 0 -8148.2941 9099.4735 19539.346
|
||||
50 300 -8149.7654 0 -8096.1353 10637.302 19676.681
|
||||
75 304.80657 -8163.4557 0 -8108.9665 7048.2094 19752.029
|
||||
100 300 -8173.6884 0 -8120.0584 5954.839 19878.848
|
||||
Loop time of 2.52419 on 1 procs for 100 steps with 1912 atoms
|
||||
|
||||
Pair time (%) = 2.48999 (98.6451)
|
||||
Neigh time (%) = 0.0220058 (0.871795)
|
||||
Comm time (%) = 0.00261211 (0.103483)
|
||||
Outpt time (%) = 0.000184536 (0.00731069)
|
||||
Other time (%) = 0.00939822 (0.372326)
|
||||
|
||||
Nlocal: 1912 ave 1912 max 1912 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 1672 ave 1672 max 1672 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 23806 ave 23806 max 23806 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
FullNghs: 47612 ave 47612 max 47612 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 47612
|
||||
Ave neighs/atom = 24.9017
|
||||
Neighbor list builds = 5
|
||||
Dangerous builds = 0
|
||||
|
||||
# shear
|
||||
|
||||
velocity upper set 1.0 0 0
|
||||
velocity mobile ramp vx 0.0 1.0 y 1.4 8.6 sum yes
|
||||
|
||||
unfix 3
|
||||
fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
|
||||
fix_modify 3 temp new2d
|
||||
|
||||
dump 1 all atom 100 dump.meam
|
||||
thermo 100
|
||||
thermo_modify temp new2d
|
||||
|
||||
reset_timestep 0
|
||||
run 3000
|
||||
Memory usage per processor = 6.57132 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
0 300.50853 -8173.6884 0 -8137.8874 4994.9251 19886.554
|
||||
100 292.0799 -8177.7235 0 -8142.9266 2567.6871 19863.778
|
||||
200 306.71233 -8177.1504 0 -8140.6103 873.12617 20039.427
|
||||
300 295.7806 -8172.9505 0 -8137.7127 -1054.1773 20083.875
|
||||
400 309.18439 -8169.6374 0 -8132.8028 -1785.2352 20114.391
|
||||
500 304.51122 -8163.9147 0 -8127.6369 -160.33189 20175.64
|
||||
600 300 -8158.55 0 -8122.8096 1555.8342 20272.069
|
||||
700 304.32794 -8149.4746 0 -8113.2185 3702.0205 20422.656
|
||||
800 304.79621 -8138.8368 0 -8102.5249 3723.0289 20502.876
|
||||
900 303.87706 -8128.16 0 -8091.9576 4388.821 20631.103
|
||||
1000 300 -8113.4908 0 -8077.7503 6189.061 20747.117
|
||||
1100 306.13486 -8097.1731 0 -8060.7018 8908.048 20871.68
|
||||
1200 309.15673 -8081.8589 0 -8045.0276 10527.674 20988.916
|
||||
1300 304.48416 -8064.5597 0 -8028.2851 10066.832 21118.364
|
||||
1400 300 -8046.7607 0 -8011.0202 10976.597 21230.714
|
||||
1500 300 -8041.3545 0 -8005.6141 11944.043 21366.268
|
||||
1600 309.60362 -8035.2271 0 -7998.3426 11344.441 21522.036
|
||||
1700 300 -8029.1688 0 -7993.4283 11303.125 21627.406
|
||||
1800 300 -8034.2214 0 -7998.4809 9637.4925 21728.966
|
||||
1900 307.8766 -8037.1068 0 -8000.428 6165.8684 21849.865
|
||||
2000 307.93939 -8029.9415 0 -7993.2552 3171.4159 22004.863
|
||||
2100 300 -8032.6008 0 -7996.8604 1295.9263 22098.991
|
||||
2200 300 -8042.3739 0 -8006.6334 1615.3416 22223.554
|
||||
2300 309.98225 -8040.4009 0 -8003.4713 3571.2277 22340.79
|
||||
2400 295.53749 -8036.0363 0 -8000.8275 5496.7006 22470.237
|
||||
2500 300 -8038.9034 0 -8003.163 6990.6617 22588.694
|
||||
2600 300 -8039.3156 0 -8003.5751 8774.3909 22712.036
|
||||
2700 300 -8041.8829 0 -8006.1425 8212.4486 22830.493
|
||||
2800 300 -8041.7538 0 -8006.0133 7007.2322 22956.277
|
||||
2900 308.45087 -8041.8224 0 -8005.0752 6596.7027 23078.397
|
||||
3000 304.66557 -8039.5734 0 -8003.2772 3648.991 23201.739
|
||||
Loop time of 79.671 on 1 procs for 3000 steps with 1912 atoms
|
||||
|
||||
Pair time (%) = 78.2645 (98.2346)
|
||||
Neigh time (%) = 0.950322 (1.19281)
|
||||
Comm time (%) = 0.0826571 (0.103748)
|
||||
Outpt time (%) = 0.0908029 (0.113972)
|
||||
Other time (%) = 0.282748 (0.354894)
|
||||
|
||||
Nlocal: 1912 ave 1912 max 1912 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 1658 ave 1658 max 1658 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 23414 ave 23414 max 23414 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
FullNghs: 46828 ave 46828 max 46828 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 46828
|
||||
Ave neighs/atom = 24.4916
|
||||
Neighbor list builds = 225
|
||||
Dangerous builds = 0
|
|
@ -1,163 +0,0 @@
|
|||
LAMMPS (10 Sep 2010)
|
||||
# 3d metal shear simulation
|
||||
|
||||
units metal
|
||||
boundary s s p
|
||||
|
||||
atom_style atomic
|
||||
lattice fcc 3.52
|
||||
Lattice spacing in x,y,z = 3.52 3.52 3.52
|
||||
region box block 0 16.0 0 10.0 0 2.828427
|
||||
create_box 3 box
|
||||
Created orthogonal box = (0 0 0) to (56.32 35.2 9.95606)
|
||||
2 by 2 by 1 processor grid
|
||||
|
||||
lattice fcc 3.52 orient x 1 0 0 orient y 0 1 1 orient z 0 -1 1 origin 0.5 0 0
|
||||
Lattice spacing in x,y,z = 3.52 4.97803 4.97803
|
||||
create_atoms 1 box
|
||||
Created 1912 atoms
|
||||
|
||||
pair_style meam
|
||||
pair_coeff * * library.meam Ni4 Ni.meam Ni4 Ni4 Ni4
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 5
|
||||
|
||||
region lower block INF INF INF 0.9 INF INF
|
||||
region upper block INF INF 6.1 INF INF INF
|
||||
group lower region lower
|
||||
264 atoms in group lower
|
||||
group upper region upper
|
||||
264 atoms in group upper
|
||||
group boundary union lower upper
|
||||
528 atoms in group boundary
|
||||
group mobile subtract all boundary
|
||||
1384 atoms in group mobile
|
||||
|
||||
set group lower type 2
|
||||
264 settings made for type
|
||||
set group upper type 3
|
||||
264 settings made for type
|
||||
|
||||
# void
|
||||
|
||||
#region void cylinder z 8 5 2.5 INF INF
|
||||
#delete_atoms region void
|
||||
|
||||
# temp controllers
|
||||
|
||||
compute new3d mobile temp
|
||||
compute new2d mobile temp/partial 0 1 1
|
||||
|
||||
# equilibrate
|
||||
|
||||
velocity mobile create 300.0 5812775 temp new3d
|
||||
fix 1 all nve
|
||||
fix 2 boundary setforce 0.0 0.0 0.0
|
||||
|
||||
fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
|
||||
fix_modify 3 temp new3d
|
||||
|
||||
thermo 25
|
||||
thermo_modify temp new3d
|
||||
|
||||
timestep 0.001
|
||||
run 100
|
||||
Memory usage per processor = 5.55689 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
0 300 -8232.7767 0 -8179.1466 1387.2089 19539.346
|
||||
25 223.02513 -8188.2962 0 -8148.4267 8998.4716 19539.346
|
||||
50 300 -8152.0635 0 -8098.4335 10060.658 19678.279
|
||||
75 308.13652 -8164.4552 0 -8109.3706 6520.8872 19773.8
|
||||
100 300 -8178.2806 0 -8124.6506 4001.6051 19951.128
|
||||
Loop time of 0.66358 on 4 procs for 100 steps with 1912 atoms
|
||||
|
||||
Pair time (%) = 0.645139 (97.2209)
|
||||
Neigh time (%) = 0.00545061 (0.821394)
|
||||
Comm time (%) = 0.00990921 (1.4933)
|
||||
Outpt time (%) = 0.000160098 (0.0241264)
|
||||
Other time (%) = 0.0029217 (0.440293)
|
||||
|
||||
Nlocal: 478 ave 486 max 469 min
|
||||
Histogram: 1 0 1 0 0 0 0 0 1 1
|
||||
Nghost: 809 ave 818 max 801 min
|
||||
Histogram: 1 1 0 0 0 0 0 1 0 1
|
||||
Neighs: 5932.75 ave 6076 max 5807 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 1 1
|
||||
FullNghs: 11865.5 ave 12111 max 11653 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 1 1
|
||||
|
||||
Total # of neighbors = 47462
|
||||
Ave neighs/atom = 24.8232
|
||||
Neighbor list builds = 5
|
||||
Dangerous builds = 0
|
||||
|
||||
# shear
|
||||
|
||||
velocity upper set 1.0 0 0
|
||||
velocity mobile ramp vx 0.0 1.0 y 1.4 8.6 sum yes
|
||||
|
||||
unfix 3
|
||||
fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
|
||||
fix_modify 3 temp new2d
|
||||
|
||||
dump 1 all atom 100 dump.meam
|
||||
thermo 100
|
||||
thermo_modify temp new2d
|
||||
|
||||
reset_timestep 0
|
||||
run 3000
|
||||
Memory usage per processor = 5.61614 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
0 292.28828 -8178.2806 0 -8143.4589 2992.7013 19964.244
|
||||
100 301.02661 -8174.1628 0 -8138.3 441.39614 19947.951
|
||||
200 290.97251 -8175.7136 0 -8141.0487 -438.32628 19981.719
|
||||
300 304.4239 -8173.5555 0 -8137.288 -2447.7976 20067.185
|
||||
400 305.76192 -8168.2982 0 -8131.8713 -814.70984 20153.166
|
||||
500 304.73368 -8164.7296 0 -8128.4252 -963.99012 20227.497
|
||||
600 300.12426 -8157.4957 0 -8121.7405 39.926198 20299.368
|
||||
700 301.07583 -8150.7214 0 -8114.8528 2178.1731 20419.159
|
||||
800 297.37471 -8139.56 0 -8104.1323 4209.733 20518.203
|
||||
900 304.4007 -8127.6685 0 -8091.4038 6132.0576 20631.103
|
||||
1000 306.98916 -8112.2064 0 -8075.6333 8585.8087 20758.108
|
||||
1100 303.05268 -8097.0258 0 -8060.9217 9885.1628 20871.68
|
||||
1200 300.37461 -8081.159 0 -8045.3739 9988.7374 20999.907
|
||||
1300 307.55251 -8065.2275 0 -8028.5873 10516.036 21126.912
|
||||
1400 303.2639 -8051.2915 0 -8015.1623 11668.072 21235.599
|
||||
1500 300 -8039.6298 0 -8003.8893 12498.159 21361.383
|
||||
1600 300 -8032.3339 0 -7996.5935 13558.654 21487.167
|
||||
1700 300 -8021.6093 0 -7985.8689 13720.959 21608.067
|
||||
1800 300 -8013.5338 0 -7977.7933 10671.997 21727.745
|
||||
1900 300 -8014.5801 0 -7978.8397 6968.6165 21849.865
|
||||
2000 300 -8026.6564 0 -7990.916 3269.5142 21974.428
|
||||
2100 300 -8033.104 0 -7997.3635 1537.6968 22102.655
|
||||
2200 306.76458 -8028.5483 0 -7992.002 3816.212 22221.112
|
||||
2300 300 -8028.9662 0 -7993.2258 3429.3646 22348.117
|
||||
2400 300 -8035.5372 0 -7999.7968 2897.9007 22464.131
|
||||
2500 300 -8039.4612 0 -8003.7208 1164.0875 22581.367
|
||||
2600 303.83211 -8036.4648 0 -8000.2678 2956.6036 22710.815
|
||||
2700 300 -8037.9929 0 -8002.2524 3272.0339 22824.387
|
||||
2800 308.111 -8042.3302 0 -8005.6235 1981.3196 22951.392
|
||||
2900 300 -8039.5639 0 -8003.8235 2710.0878 23079.619
|
||||
3000 300 -8038.5652 0 -8002.8248 1297.2939 23190.748
|
||||
Loop time of 21.2542 on 4 procs for 3000 steps with 1912 atoms
|
||||
|
||||
Pair time (%) = 20.4321 (96.1319)
|
||||
Neigh time (%) = 0.239839 (1.12843)
|
||||
Comm time (%) = 0.405723 (1.9089)
|
||||
Outpt time (%) = 0.0899337 (0.423133)
|
||||
Other time (%) = 0.0866337 (0.407607)
|
||||
|
||||
Nlocal: 478 ave 510 max 445 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
Nghost: 786 ave 821 max 750 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
Neighs: 5752.25 ave 6082 max 5380 min
|
||||
Histogram: 1 0 0 0 1 0 0 1 0 1
|
||||
FullNghs: 11504.5 ave 12167 max 10785 min
|
||||
Histogram: 1 0 0 1 0 0 1 0 0 1
|
||||
|
||||
Total # of neighbors = 46018
|
||||
Ave neighs/atom = 24.068
|
||||
Neighbor list builds = 224
|
||||
Dangerous builds = 0
|
|
@ -1,57 +0,0 @@
|
|||
LAMMPS (10 Sep 2010)
|
||||
# 3d Lennard-Jones melt
|
||||
|
||||
units lj
|
||||
atom_style atomic
|
||||
|
||||
lattice fcc 0.8442
|
||||
Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
|
||||
region box block 0 10 0 10 0 10
|
||||
create_box 1 box
|
||||
Created orthogonal box = (0 0 0) to (16.796 16.796 16.796)
|
||||
1 by 1 by 1 processor grid
|
||||
create_atoms 1 box
|
||||
Created 4000 atoms
|
||||
mass 1 1.0
|
||||
|
||||
velocity all create 3.0 87287
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff 1 1 1.0 1.0 2.5
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify every 20 delay 0 check no
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
dump id all atom 50 dump.melt
|
||||
|
||||
thermo 50
|
||||
run 250
|
||||
Memory usage per processor = 2.19355 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 3 -6.7733681 0 -2.2744931 -3.7033504
|
||||
50 1.6758903 -4.7955425 0 -2.2823355 5.670064
|
||||
100 1.6458363 -4.7492704 0 -2.2811332 5.8691042
|
||||
150 1.6324555 -4.7286791 0 -2.280608 5.9589514
|
||||
200 1.6630725 -4.7750988 0 -2.2811136 5.7364886
|
||||
250 1.6275257 -4.7224992 0 -2.281821 5.9567365
|
||||
Loop time of 1.26356 on 1 procs for 250 steps with 4000 atoms
|
||||
|
||||
Pair time (%) = 1.06572 (84.3424)
|
||||
Neigh time (%) = 0.115169 (9.11468)
|
||||
Comm time (%) = 0.0207171 (1.63959)
|
||||
Outpt time (%) = 0.0309212 (2.44715)
|
||||
Other time (%) = 0.0310352 (2.45617)
|
||||
|
||||
Nlocal: 4000 ave 4000 max 4000 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 5499 ave 5499 max 5499 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 151513 ave 151513 max 151513 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 151513
|
||||
Ave neighs/atom = 37.8783
|
||||
Neighbor list builds = 12
|
||||
Dangerous builds = 0
|
|
@ -1,57 +0,0 @@
|
|||
LAMMPS (10 Sep 2010)
|
||||
# 3d Lennard-Jones melt
|
||||
|
||||
units lj
|
||||
atom_style atomic
|
||||
|
||||
lattice fcc 0.8442
|
||||
Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
|
||||
region box block 0 10 0 10 0 10
|
||||
create_box 1 box
|
||||
Created orthogonal box = (0 0 0) to (16.796 16.796 16.796)
|
||||
1 by 2 by 2 processor grid
|
||||
create_atoms 1 box
|
||||
Created 4000 atoms
|
||||
mass 1 1.0
|
||||
|
||||
velocity all create 3.0 87287
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff 1 1 1.0 1.0 2.5
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify every 20 delay 0 check no
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
dump id all atom 50 dump.melt
|
||||
|
||||
thermo 50
|
||||
run 250
|
||||
Memory usage per processor = 1.60836 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 3 -6.7733681 0 -2.2744931 -3.7033504
|
||||
50 1.6754119 -4.7947589 0 -2.2822693 5.6615925
|
||||
100 1.6503357 -4.756014 0 -2.2811293 5.8050524
|
||||
150 1.6596605 -4.7699432 0 -2.2810749 5.7830138
|
||||
200 1.6371874 -4.7365462 0 -2.2813789 5.9246674
|
||||
250 1.6323462 -4.7292021 0 -2.2812949 5.9762238
|
||||
Loop time of 0.400438 on 4 procs for 250 steps with 4000 atoms
|
||||
|
||||
Pair time (%) = 0.269985 (67.4225)
|
||||
Neigh time (%) = 0.0298929 (7.46504)
|
||||
Comm time (%) = 0.0608912 (15.2062)
|
||||
Outpt time (%) = 0.0309719 (7.7345)
|
||||
Other time (%) = 0.00869685 (2.17184)
|
||||
|
||||
Nlocal: 1000 ave 1010 max 982 min
|
||||
Histogram: 1 0 0 0 0 0 1 0 0 2
|
||||
Nghost: 2703.75 ave 2713 max 2689 min
|
||||
Histogram: 1 0 0 0 0 0 0 2 0 1
|
||||
Neighs: 37915.5 ave 39239 max 36193 min
|
||||
Histogram: 1 0 0 0 0 1 1 0 0 1
|
||||
|
||||
Total # of neighbors = 151662
|
||||
Ave neighs/atom = 37.9155
|
||||
Neighbor list builds = 12
|
||||
Dangerous builds = 0
|
|
@ -1,205 +0,0 @@
|
|||
LAMMPS (10 Sep 2010)
|
||||
# 2d micelle simulation
|
||||
|
||||
dimension 2
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 5
|
||||
|
||||
atom_style bond
|
||||
|
||||
# Soft potential push-off
|
||||
|
||||
read_data data.micelle
|
||||
1 = max bonds/atom
|
||||
orthogonal box = (0 0 -0.1) to (35.8569 35.8569 0.1)
|
||||
1 by 1 by 1 processor grid
|
||||
1200 atoms
|
||||
300 bonds
|
||||
2 = max # of 1-2 neighbors
|
||||
1 = max # of 1-3 neighbors
|
||||
1 = max # of 1-4 neighbors
|
||||
2 = max # of special neighbors
|
||||
special_bonds fene
|
||||
2 = max # of 1-2 neighbors
|
||||
2 = max # of special neighbors
|
||||
|
||||
pair_style soft 1.12246
|
||||
pair_coeff * * 0.0 1.12246
|
||||
|
||||
bond_style harmonic
|
||||
bond_coeff 1 50.0 0.75
|
||||
|
||||
velocity all create 0.45 2349852
|
||||
|
||||
variable prefactor equal 1.0+elapsed*(20.0-1.0)/1000
|
||||
|
||||
fix 1 all nve
|
||||
fix 2 all temp/rescale 100 0.45 0.45 0.02 1.0
|
||||
fix 3 all adapt 1 pair soft a * * v_prefactor
|
||||
fix 4 all enforce2d
|
||||
|
||||
thermo 50
|
||||
run 1000
|
||||
Memory usage per processor = 1.84502 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 0.45 0.40003481 2.2200223e-06 0.84966203 0.78952518
|
||||
50 0.47411013 0.67721272 0.057404514 1.2083323 1.3375852
|
||||
100 0.45 0.73046745 0.054836584 1.234929 2.3196516
|
||||
150 0.67521742 0.72402001 0.043490075 1.4421648 2.8744416
|
||||
200 0.45 0.78481891 0.076931503 1.3113754 3.0412388
|
||||
250 0.66479018 0.69790602 0.081075564 1.4432178 3.6917024
|
||||
300 0.45 0.76820218 0.066727591 1.2845548 3.7861054
|
||||
350 0.67619136 0.625715 0.072722727 1.3740656 4.2861621
|
||||
400 0.45 0.68527759 0.090724527 1.2256271 4.4725214
|
||||
450 0.56702844 0.64402767 0.080555563 1.2911391 4.7402211
|
||||
500 0.45 0.64883009 0.078376672 1.1768318 4.7919294
|
||||
550 0.564664 0.58260368 0.080779475 1.2275766 4.9855705
|
||||
600 0.45 0.58193041 0.088386617 1.119942 5.131481
|
||||
650 0.52110993 0.5415273 0.097683746 1.1598867 5.2500294
|
||||
700 0.45 0.50856787 0.088471208 1.0466641 5.2550165
|
||||
750 0.51510855 0.47441291 0.089429375 1.0785216 5.375763
|
||||
800 0.45 0.49926696 0.085958476 1.0348504 5.4665914
|
||||
850 0.50688494 0.46614429 0.088962292 1.0615691 5.556932
|
||||
900 0.45 0.47785593 0.10150857 1.0289895 5.7765975
|
||||
950 0.49590559 0.46050477 0.096404887 1.052402 5.8649245
|
||||
1000 0.45 0.47691182 0.08808163 1.0146185 6.0177568
|
||||
Loop time of 0.296988 on 1 procs for 1000 steps with 1200 atoms
|
||||
|
||||
Pair time (%) = 0.200635 (67.5565)
|
||||
Bond time (%) = 0.0198748 (6.69213)
|
||||
Neigh time (%) = 0.0258307 (8.69757)
|
||||
Comm time (%) = 0.00606823 (2.04326)
|
||||
Outpt time (%) = 0.000342131 (0.1152)
|
||||
Other time (%) = 0.0442374 (14.8953)
|
||||
|
||||
Nlocal: 1200 ave 1200 max 1200 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 195 ave 195 max 195 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 3136 ave 3136 max 3136 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 3136
|
||||
Ave neighs/atom = 2.61333
|
||||
Ave special neighs/atom = 0.5
|
||||
Neighbor list builds = 92
|
||||
Dangerous builds = 0
|
||||
|
||||
unfix 3
|
||||
|
||||
# Main run
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
|
||||
# solvent/head - full-size and long-range
|
||||
|
||||
pair_coeff 1 1 1.0 1.0 2.5
|
||||
pair_coeff 2 2 1.0 1.0 2.5
|
||||
pair_coeff 1 2 1.0 1.0 2.5
|
||||
|
||||
# tail/tail - size-averaged and long-range
|
||||
|
||||
pair_coeff 3 3 1.0 0.75 2.5
|
||||
pair_coeff 4 4 1.0 0.50 2.5
|
||||
pair_coeff 3 4 1.0 0.67 2.5
|
||||
|
||||
# solvent/tail - full-size and repulsive
|
||||
|
||||
pair_coeff 1 3 1.0 1.0 1.12246
|
||||
pair_coeff 1 4 1.0 1.0 1.12246
|
||||
|
||||
# head/tail - size-averaged and repulsive
|
||||
|
||||
pair_coeff 2 3 1.0 0.88 1.12246
|
||||
pair_coeff 2 4 1.0 0.75 1.12246
|
||||
|
||||
thermo 1000
|
||||
dump 1 all atom 500 dump.micelle
|
||||
|
||||
reset_timestep 0
|
||||
run 60000
|
||||
Memory usage per processor = 2.04338 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 0.45 -1.7056163 0.08808163 -1.1679097 3.9431686
|
||||
1000 0.45 -1.9727752 0.05861303 -1.4645372 1.9980559
|
||||
2000 0.46587559 -2.0010695 0.060132019 -1.4754502 1.6451314
|
||||
3000 0.45 -2.0239533 0.060188604 -1.5141397 1.3362681
|
||||
4000 0.44834861 -2.017092 0.075251306 -1.4938657 1.3591114
|
||||
5000 0.46547677 -2.0295012 0.06522447 -1.4991878 1.4829383
|
||||
6000 0.45112324 -2.0400767 0.057098347 -1.532231 1.3518067
|
||||
7000 0.44247078 -2.0322979 0.061094323 -1.5291015 1.3509414
|
||||
8000 0.44140196 -2.0331192 0.05744003 -1.5346451 1.3707189
|
||||
9000 0.45834759 -2.0515773 0.064928813 -1.5286828 1.145884
|
||||
10000 0.44422962 -2.0520572 0.064728062 -1.5434697 1.0352924
|
||||
11000 0.44657877 -2.0576388 0.060199889 -1.5512323 1.0720569
|
||||
12000 0.45932682 -2.0703871 0.063351227 -1.5480918 1.0967735
|
||||
13000 0.44237042 -2.0576326 0.068901547 -1.5467293 1.1195422
|
||||
14000 0.46121453 -2.0665558 0.055978332 -1.5497473 1.1175972
|
||||
15000 0.45747219 -2.0779313 0.060680029 -1.5601603 0.99866486
|
||||
16000 0.45429178 -2.0845936 0.056184721 -1.5744956 0.91128707
|
||||
17000 0.45003817 -2.0771509 0.06367887 -1.5638089 1.0122036
|
||||
18000 0.43888179 -2.0846743 0.06944096 -1.5767173 0.971981
|
||||
19000 0.44335805 -2.0612088 0.058067557 -1.5601527 0.99290954
|
||||
20000 0.4506188 -2.1018273 0.05802854 -1.5935555 0.76679566
|
||||
21000 0.45936109 -2.0845223 0.065767359 -1.5597766 0.91857679
|
||||
22000 0.45828878 -2.0702734 0.063718131 -1.5486484 1.0969511
|
||||
23000 0.44804616 -2.0818323 0.067842002 -1.5663175 0.89004476
|
||||
24000 0.45413437 -2.0920704 0.054952858 -1.5833616 0.80823231
|
||||
25000 0.45091841 -2.0934074 0.058857672 -1.5840071 0.97464475
|
||||
26000 0.45883711 -2.1026861 0.065370285 -1.5788611 0.84967846
|
||||
27000 0.43566393 -2.0958727 0.063741443 -1.5968303 0.81983036
|
||||
28000 0.44046192 -2.0986493 0.055330217 -1.6032243 0.90370082
|
||||
29000 0.44029391 -2.1000906 0.061396091 -1.5987675 0.79211615
|
||||
30000 0.4371858 -2.0881128 0.05257556 -1.5987158 0.75023874
|
||||
31000 0.46815272 -2.1054823 0.06284246 -1.5748772 0.87763011
|
||||
32000 0.437177 -2.0852561 0.062964736 -1.5854787 1.0251783
|
||||
33000 0.45710857 -2.1060149 0.067344455 -1.5819428 0.75532522
|
||||
34000 0.4579388 -2.0999311 0.056482819 -1.5858911 0.69171145
|
||||
35000 0.45761944 -2.0965841 0.060166016 -1.57918 0.74063424
|
||||
36000 0.45029618 -2.0865974 0.051546598 -1.5851299 0.85273679
|
||||
37000 0.45396896 -2.109932 0.058733613 -1.5976078 0.58197256
|
||||
38000 0.44507197 -2.1117681 0.061283206 -1.6057838 0.64866585
|
||||
39000 0.45121883 -2.100855 0.062691498 -1.5873207 0.75821877
|
||||
40000 0.4427874 -2.1036896 0.054300413 -1.6069708 0.8444976
|
||||
41000 0.43711084 -2.1034438 0.057613878 -1.6090834 0.68362843
|
||||
42000 0.45397342 -2.1247332 0.065573339 -1.6055648 0.6910664
|
||||
43000 0.46822343 -2.1242114 0.050835039 -1.6055432 0.65559737
|
||||
44000 0.45 -2.1041756 0.068284127 -1.5862665 0.65389608
|
||||
45000 0.44692359 -2.1187515 0.065054942 -1.6071454 0.73631867
|
||||
46000 0.45 -2.1312623 0.053036678 -1.6286007 0.61134132
|
||||
47000 0.45 -2.1058191 0.059512612 -1.5966815 0.68403253
|
||||
48000 0.45 -2.1089791 0.061279964 -1.5980742 0.55935538
|
||||
49000 0.44985379 -2.1086199 0.06208867 -1.5970524 0.73999748
|
||||
50000 0.45655588 -2.1056744 0.055013138 -1.5944858 0.81660096
|
||||
51000 0.45156245 -2.1008465 0.063727798 -1.5859326 0.82015936
|
||||
52000 0.44546442 -2.1135816 0.058084069 -1.6104043 0.65777603
|
||||
53000 0.46298329 -2.1386912 0.0609544 -1.6151393 0.57284818
|
||||
54000 0.45060418 -2.1256349 0.056545594 -1.6188607 0.67817929
|
||||
55000 0.44259009 -2.1078309 0.057601584 -1.608008 0.6154451
|
||||
56000 0.4422812 -2.1129054 0.058954254 -1.6120385 0.71532785
|
||||
57000 0.45359829 -2.1296397 0.063847735 -1.6125716 0.55207492
|
||||
58000 0.46008134 -2.1414051 0.057599187 -1.6241079 0.44207558
|
||||
59000 0.45426598 -2.1129681 0.05234106 -1.6067396 0.69726167
|
||||
60000 0.43676084 -2.1377437 0.063677824 -1.637669 0.59828188
|
||||
Loop time of 24.3796 on 1 procs for 60000 steps with 1200 atoms
|
||||
|
||||
Pair time (%) = 17.158 (70.3785)
|
||||
Bond time (%) = 1.17492 (4.81926)
|
||||
Neigh time (%) = 2.73772 (11.2295)
|
||||
Comm time (%) = 0.51412 (2.10881)
|
||||
Outpt time (%) = 0.220003 (0.902406)
|
||||
Other time (%) = 2.57486 (10.5615)
|
||||
|
||||
Nlocal: 1200 ave 1200 max 1200 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 406 ave 406 max 406 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 9908 ave 9908 max 9908 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 9908
|
||||
Ave neighs/atom = 8.25667
|
||||
Ave special neighs/atom = 0.5
|
||||
Neighbor list builds = 4886
|
||||
Dangerous builds = 0
|
|
@ -1,205 +0,0 @@
|
|||
LAMMPS (10 Sep 2010)
|
||||
# 2d micelle simulation
|
||||
|
||||
dimension 2
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 5
|
||||
|
||||
atom_style bond
|
||||
|
||||
# Soft potential push-off
|
||||
|
||||
read_data data.micelle
|
||||
1 = max bonds/atom
|
||||
orthogonal box = (0 0 -0.1) to (35.8569 35.8569 0.1)
|
||||
2 by 2 by 1 processor grid
|
||||
1200 atoms
|
||||
300 bonds
|
||||
2 = max # of 1-2 neighbors
|
||||
1 = max # of 1-3 neighbors
|
||||
1 = max # of 1-4 neighbors
|
||||
2 = max # of special neighbors
|
||||
special_bonds fene
|
||||
2 = max # of 1-2 neighbors
|
||||
2 = max # of special neighbors
|
||||
|
||||
pair_style soft 1.12246
|
||||
pair_coeff * * 0.0 1.12246
|
||||
|
||||
bond_style harmonic
|
||||
bond_coeff 1 50.0 0.75
|
||||
|
||||
velocity all create 0.45 2349852
|
||||
|
||||
variable prefactor equal 1.0+elapsed*(20.0-1.0)/1000
|
||||
|
||||
fix 1 all nve
|
||||
fix 2 all temp/rescale 100 0.45 0.45 0.02 1.0
|
||||
fix 3 all adapt 1 pair soft a * * v_prefactor
|
||||
fix 4 all enforce2d
|
||||
|
||||
thermo 50
|
||||
run 1000
|
||||
Memory usage per processor = 2.07665 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 0.45 0.40003481 2.2200223e-06 0.84966203 0.78952518
|
||||
50 0.47411013 0.67721272 0.057404514 1.2083323 1.3375852
|
||||
100 0.45 0.73046745 0.054836584 1.234929 2.3196516
|
||||
150 0.67521742 0.72402001 0.043490075 1.4421648 2.8744416
|
||||
200 0.45 0.78481891 0.076931503 1.3113754 3.0412388
|
||||
250 0.66479018 0.69790602 0.081075564 1.4432178 3.6917024
|
||||
300 0.45 0.76820218 0.066727591 1.2845548 3.7861054
|
||||
350 0.67619136 0.625715 0.072722727 1.3740656 4.2861621
|
||||
400 0.45 0.68527759 0.090724527 1.2256271 4.4725214
|
||||
450 0.56702844 0.64402767 0.080555563 1.2911391 4.7402211
|
||||
500 0.45 0.64883009 0.078376672 1.1768318 4.7919294
|
||||
550 0.564664 0.58260368 0.080779475 1.2275766 4.9855705
|
||||
600 0.45 0.58193041 0.088386617 1.119942 5.131481
|
||||
650 0.52110993 0.5415273 0.097683746 1.1598867 5.2500294
|
||||
700 0.45 0.50856787 0.088471208 1.0466641 5.2550165
|
||||
750 0.51510855 0.47441291 0.089429375 1.0785216 5.375763
|
||||
800 0.45 0.49926696 0.085958476 1.0348504 5.4665914
|
||||
850 0.50688494 0.46614429 0.088962292 1.0615691 5.556932
|
||||
900 0.45 0.47785593 0.10150857 1.0289895 5.7765975
|
||||
950 0.49590559 0.46050477 0.096404887 1.052402 5.8649245
|
||||
1000 0.45 0.47691182 0.08808163 1.0146185 6.0177568
|
||||
Loop time of 0.112877 on 4 procs for 1000 steps with 1200 atoms
|
||||
|
||||
Pair time (%) = 0.0499243 (44.2288)
|
||||
Bond time (%) = 0.0051744 (4.58409)
|
||||
Neigh time (%) = 0.00657898 (5.82843)
|
||||
Comm time (%) = 0.0328049 (29.0624)
|
||||
Outpt time (%) = 0.00137478 (1.21794)
|
||||
Other time (%) = 0.01702 (15.0783)
|
||||
|
||||
Nlocal: 300 ave 305 max 292 min
|
||||
Histogram: 1 0 0 0 0 0 1 0 1 1
|
||||
Nghost: 100.25 ave 108 max 93 min
|
||||
Histogram: 1 0 1 0 0 0 1 0 0 1
|
||||
Neighs: 784 ave 815 max 739 min
|
||||
Histogram: 1 0 0 0 0 0 1 1 0 1
|
||||
|
||||
Total # of neighbors = 3136
|
||||
Ave neighs/atom = 2.61333
|
||||
Ave special neighs/atom = 0.5
|
||||
Neighbor list builds = 92
|
||||
Dangerous builds = 0
|
||||
|
||||
unfix 3
|
||||
|
||||
# Main run
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
|
||||
# solvent/head - full-size and long-range
|
||||
|
||||
pair_coeff 1 1 1.0 1.0 2.5
|
||||
pair_coeff 2 2 1.0 1.0 2.5
|
||||
pair_coeff 1 2 1.0 1.0 2.5
|
||||
|
||||
# tail/tail - size-averaged and long-range
|
||||
|
||||
pair_coeff 3 3 1.0 0.75 2.5
|
||||
pair_coeff 4 4 1.0 0.50 2.5
|
||||
pair_coeff 3 4 1.0 0.67 2.5
|
||||
|
||||
# solvent/tail - full-size and repulsive
|
||||
|
||||
pair_coeff 1 3 1.0 1.0 1.12246
|
||||
pair_coeff 1 4 1.0 1.0 1.12246
|
||||
|
||||
# head/tail - size-averaged and repulsive
|
||||
|
||||
pair_coeff 2 3 1.0 0.88 1.12246
|
||||
pair_coeff 2 4 1.0 0.75 1.12246
|
||||
|
||||
thermo 1000
|
||||
dump 1 all atom 500 dump.micelle
|
||||
|
||||
reset_timestep 0
|
||||
run 60000
|
||||
Memory usage per processor = 2.08829 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 0.45 -1.7056163 0.08808163 -1.1679097 3.9431686
|
||||
1000 0.45 -1.9727835 0.05861666 -1.4645418 1.9980702
|
||||
2000 0.46517822 -1.9780359 0.067948374 -1.445297 1.6965722
|
||||
3000 0.44442239 -2.0071128 0.06120835 -1.5018524 1.5222883
|
||||
4000 0.456308 -2.0153434 0.068213403 -1.4912023 1.3436315
|
||||
5000 0.45229687 -2.0329915 0.065645602 -1.5154259 1.3436126
|
||||
6000 0.46701618 -2.0356824 0.058021883 -1.5110335 1.2118104
|
||||
7000 0.45362932 -2.0410707 0.052825913 -1.5349935 1.2114606
|
||||
8000 0.45330066 -2.0560304 0.064359835 -1.5387477 1.1605865
|
||||
9000 0.44442449 -2.0424175 0.058181773 -1.5401815 1.3190707
|
||||
10000 0.46232512 -2.0463389 0.057161043 -1.527238 1.2070304
|
||||
11000 0.44942662 -2.0701128 0.061226132 -1.5598346 1.1178151
|
||||
12000 0.45601961 -2.0723253 0.059483024 -1.5572027 1.0316073
|
||||
13000 0.45362657 -2.0630142 0.060128442 -1.5496372 0.9455288
|
||||
14000 0.43808761 -2.0810282 0.059128884 -1.5841768 0.81637225
|
||||
15000 0.45358991 -2.0708073 0.059724848 -1.5578706 0.97357454
|
||||
16000 0.44935223 -2.0692994 0.051726351 -1.5685953 1.0546408
|
||||
17000 0.45483699 -2.0843859 0.064229583 -1.5656983 1.0315804
|
||||
18000 0.45321723 -2.0971259 0.062856742 -1.5814296 0.8064773
|
||||
19000 0.44605522 -2.0879682 0.053946638 -1.5883381 0.90406663
|
||||
20000 0.43883059 -2.0866775 0.065276391 -1.5829362 0.85370633
|
||||
21000 0.45545364 -2.101552 0.062142765 -1.5843352 0.81845553
|
||||
22000 0.45522151 -2.0828807 0.067256218 -1.5607823 0.9706995
|
||||
23000 0.4650054 -2.0787018 0.059805932 -1.554278 1.0704161
|
||||
24000 0.46474788 -2.0971913 0.059949964 -1.5728808 0.84000607
|
||||
25000 0.45575402 -2.092695 0.054822549 -1.5824982 0.84453305
|
||||
26000 0.44899326 -2.0874465 0.064886311 -1.5739411 0.89968195
|
||||
27000 0.45053157 -2.0799405 0.054863749 -1.5749207 0.90453322
|
||||
28000 0.45323794 -2.0874733 0.06139382 -1.5732192 0.81255445
|
||||
29000 0.45236043 -2.0802746 0.062148229 -1.5661429 0.9286698
|
||||
30000 0.45228211 -2.0817408 0.057599616 -1.5722359 0.8828485
|
||||
31000 0.46130206 -2.0996882 0.064059349 -1.5747112 0.72706411
|
||||
32000 0.44534262 -2.1045296 0.060633126 -1.5989249 0.74293421
|
||||
33000 0.45221806 -2.0870053 0.056047653 -1.5791165 0.76379253
|
||||
34000 0.44398407 -2.1079801 0.066002834 -1.5983632 0.82114412
|
||||
35000 0.45218038 -2.1020507 0.057932117 -1.5923151 0.60323129
|
||||
36000 0.45 -2.0862438 0.06294955 -1.5736692 0.89405641
|
||||
37000 0.46461064 -2.1168858 0.059082275 -1.5935801 0.66402939
|
||||
38000 0.44611243 -2.1172658 0.064007093 -1.607518 0.60584348
|
||||
39000 0.44502953 -2.1179471 0.055025825 -1.6182626 0.7442726
|
||||
40000 0.4430766 -2.1093867 0.059208508 -1.6074708 0.72223244
|
||||
41000 0.45769603 -2.1169038 0.061091289 -1.5984979 0.67027735
|
||||
42000 0.44670519 -2.1172363 0.054443831 -1.6164595 0.63471914
|
||||
43000 0.45577636 -2.1166993 0.063751464 -1.5975513 0.69416588
|
||||
44000 0.45428732 -2.1087584 0.05642599 -1.5984236 0.68383294
|
||||
45000 0.45738702 -2.1030486 0.052726869 -1.5933159 0.7233588
|
||||
46000 0.45998025 -2.1142799 0.056695699 -1.5979873 0.58743722
|
||||
47000 0.45197287 -2.1014927 0.060987432 -1.588909 0.72101434
|
||||
48000 0.43822132 -2.1054338 0.068738038 -1.5988397 0.70635431
|
||||
49000 0.44953933 -2.097976 0.053783258 -1.5950281 0.83327442
|
||||
50000 0.43830319 -2.0898516 0.048393286 -1.6035203 0.77052441
|
||||
51000 0.43608504 -2.0999577 0.060852704 -1.6033833 0.73608027
|
||||
52000 0.4424344 -2.1028022 0.064831031 -1.5959055 0.76043239
|
||||
53000 0.44681552 -2.0834716 0.056812197 -1.5802163 0.93109587
|
||||
54000 0.44529438 -2.1224654 0.062327333 -1.6152148 0.72285005
|
||||
55000 0.44057465 -2.1137836 0.061999177 -1.611577 0.67756677
|
||||
56000 0.44316786 -2.1034592 0.055369897 -1.6052907 0.67310676
|
||||
57000 0.45412509 -2.1243503 0.063043641 -1.60756 0.57719521
|
||||
58000 0.43932103 -2.103872 0.061324794 -1.6035923 0.78396172
|
||||
59000 0.44641652 -2.107381 0.054942721 -1.6063938 0.64141771
|
||||
60000 0.45448663 -2.1393061 0.069265122 -1.6159331 0.66414458
|
||||
Loop time of 8.72972 on 4 procs for 60000 steps with 1200 atoms
|
||||
|
||||
Pair time (%) = 4.26642 (48.8724)
|
||||
Bond time (%) = 0.306471 (3.51067)
|
||||
Neigh time (%) = 0.696416 (7.97753)
|
||||
Comm time (%) = 2.43842 (27.9324)
|
||||
Outpt time (%) = 0.188744 (2.16208)
|
||||
Other time (%) = 0.833248 (9.54496)
|
||||
|
||||
Nlocal: 300 ave 317 max 286 min
|
||||
Histogram: 1 1 0 0 0 0 1 0 0 1
|
||||
Nghost: 217.25 ave 235 max 203 min
|
||||
Histogram: 1 1 0 0 0 0 1 0 0 1
|
||||
Neighs: 2408.75 ave 2478 max 2355 min
|
||||
Histogram: 1 1 0 0 0 1 0 0 0 1
|
||||
|
||||
Total # of neighbors = 9635
|
||||
Ave neighs/atom = 8.02917
|
||||
Ave special neighs/atom = 0.5
|
||||
Neighbor list builds = 4884
|
||||
Dangerous builds = 0
|
|
@ -1,111 +0,0 @@
|
|||
LAMMPS (10 Sep 2010)
|
||||
# 2d Lennard-Jones melt and subsequent energy minimization
|
||||
|
||||
units lj
|
||||
dimension 2
|
||||
atom_style atomic
|
||||
|
||||
lattice sq2 0.8442
|
||||
Lattice spacing in x,y,z = 1.53919 1.53919 1.53919
|
||||
region box block 0 20 0 20 -0.1 0.1
|
||||
create_box 1 box
|
||||
Created orthogonal box = (0 0 -0.153919) to (30.7838 30.7838 0.153919)
|
||||
1 by 1 by 1 processor grid
|
||||
create_atoms 1 box
|
||||
Created 800 atoms
|
||||
mass 1 1.0
|
||||
|
||||
velocity all create 5.0 87287 loop geom
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff 1 1 1.0 1.0 2.5
|
||||
pair_modify shift yes
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 0 every 1 check yes
|
||||
|
||||
fix 1 all nve
|
||||
fix 2 all enforce2d
|
||||
|
||||
dump 1 all atom 100 dump.min
|
||||
|
||||
thermo 100
|
||||
|
||||
run 1000
|
||||
Memory usage per processor = 1.70423 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 5 -2.461717 0 2.532033 5.0190509
|
||||
100 3.2788864 -0.74311698 0 2.5316708 15.912832
|
||||
200 3.3041082 -0.77000277 0 2.5299752 15.602653
|
||||
300 3.3840228 -0.84859211 0 2.5312006 15.188203
|
||||
400 3.3916063 -0.85694601 0 2.5304208 15.383853
|
||||
500 3.3136052 -0.77935263 0 2.5301106 15.833296
|
||||
600 3.3888915 -0.85213741 0 2.532518 15.162759
|
||||
700 3.2123662 -0.67642106 0 2.5319297 16.310578
|
||||
800 3.3016847 -0.76574936 0 2.5318082 15.639067
|
||||
900 3.463125 -0.92707601 0 2.5317201 14.770608
|
||||
1000 3.3134849 -0.7783474 0 2.5309957 15.658702
|
||||
Loop time of 0.347249 on 1 procs for 1000 steps with 800 atoms
|
||||
|
||||
Pair time (%) = 0.231139 (66.5629)
|
||||
Neigh time (%) = 0.0646491 (18.6175)
|
||||
Comm time (%) = 0.00832486 (2.39738)
|
||||
Outpt time (%) = 0.0122888 (3.53891)
|
||||
Other time (%) = 0.0308473 (8.88335)
|
||||
|
||||
Nlocal: 800 ave 800 max 800 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 316 ave 316 max 316 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 7747 ave 7747 max 7747 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 7747
|
||||
Ave neighs/atom = 9.68375
|
||||
Neighbor list builds = 203
|
||||
Dangerous builds = 0
|
||||
|
||||
neigh_modify delay 0 every 1 check yes
|
||||
|
||||
dump_modify 1 every 25
|
||||
thermo 50
|
||||
minimize 1.0e-6 0.001 1000 10000
|
||||
Memory usage per processor = 2.39088 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
1000 3.3134849 -0.7783474 0 2.5309957 15.658702
|
||||
1050 3.3134849 -2.808351 0 0.50099208 1.7334413
|
||||
1100 3.3134849 -2.8586611 0 0.45068195 1.6058414
|
||||
1150 3.3134849 -2.8712625 0 0.43808058 1.6049732
|
||||
1200 3.3134849 -2.8785429 0 0.43080018 1.5883814
|
||||
1250 3.3134849 -2.8832131 0 0.42612994 1.6155122
|
||||
1300 3.3134849 -2.8882533 0 0.42108976 1.6323994
|
||||
1350 3.3134849 -2.8953262 0 0.41401689 1.5991374
|
||||
1365 3.3134849 -2.895477 0 0.41386606 1.5988878
|
||||
Loop time of 0.546108 on 1 procs for 365 steps with 800 atoms
|
||||
|
||||
Minimization stats:
|
||||
Stopping criterion = energy tolerance
|
||||
Energy initial, next-to-last, final =
|
||||
-0.778347402608 -2.89547454669 -2.89547702741
|
||||
Force two-norm initial, final = 1921.37 0.684479
|
||||
Force max component initial, final = 298.456 0.229696
|
||||
Final line search alpha, max atom move = 0.00501944 0.00115295
|
||||
Iterations, force evaluations = 365 1305
|
||||
|
||||
Pair time (%) = 0.453178 (82.9833)
|
||||
Neigh time (%) = 0.0262182 (4.80091)
|
||||
Comm time (%) = 0.00704956 (1.29087)
|
||||
Outpt time (%) = 0.0171924 (3.14816)
|
||||
Other time (%) = 0.0424695 (7.77676)
|
||||
|
||||
Nlocal: 800 ave 800 max 800 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 319 ave 319 max 319 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 7040 ave 7040 max 7040 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 7040
|
||||
Ave neighs/atom = 8.8
|
||||
Neighbor list builds = 83
|
||||
Dangerous builds = 0
|
|
@ -1,111 +0,0 @@
|
|||
LAMMPS (10 Sep 2010)
|
||||
# 2d Lennard-Jones melt and subsequent energy minimization
|
||||
|
||||
units lj
|
||||
dimension 2
|
||||
atom_style atomic
|
||||
|
||||
lattice sq2 0.8442
|
||||
Lattice spacing in x,y,z = 1.53919 1.53919 1.53919
|
||||
region box block 0 20 0 20 -0.1 0.1
|
||||
create_box 1 box
|
||||
Created orthogonal box = (0 0 -0.153919) to (30.7838 30.7838 0.153919)
|
||||
2 by 2 by 1 processor grid
|
||||
create_atoms 1 box
|
||||
Created 800 atoms
|
||||
mass 1 1.0
|
||||
|
||||
velocity all create 5.0 87287 loop geom
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff 1 1 1.0 1.0 2.5
|
||||
pair_modify shift yes
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 0 every 1 check yes
|
||||
|
||||
fix 1 all nve
|
||||
fix 2 all enforce2d
|
||||
|
||||
dump 1 all atom 100 dump.min
|
||||
|
||||
thermo 100
|
||||
|
||||
run 1000
|
||||
Memory usage per processor = 1.67966 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 5 -2.461717 0 2.532033 5.0190509
|
||||
100 3.2788864 -0.74311698 0 2.5316708 15.912832
|
||||
200 3.3041082 -0.77000277 0 2.5299752 15.602653
|
||||
300 3.3840228 -0.84859211 0 2.5312006 15.188203
|
||||
400 3.3916063 -0.85694601 0 2.5304208 15.383853
|
||||
500 3.3136052 -0.77935264 0 2.5301106 15.833296
|
||||
600 3.3888915 -0.85213742 0 2.532518 15.162759
|
||||
700 3.2123632 -0.67641807 0 2.5319297 16.310592
|
||||
800 3.3016497 -0.76571656 0 2.531806 15.639198
|
||||
900 3.4621454 -0.9260857 0 2.531732 14.772965
|
||||
1000 3.2803075 -0.74465936 0 2.5315477 15.835597
|
||||
Loop time of 0.12807 on 4 procs for 1000 steps with 800 atoms
|
||||
|
||||
Pair time (%) = 0.0576743 (45.0334)
|
||||
Neigh time (%) = 0.0164328 (12.8311)
|
||||
Comm time (%) = 0.0303463 (23.6951)
|
||||
Outpt time (%) = 0.012723 (9.93443)
|
||||
Other time (%) = 0.0108937 (8.50605)
|
||||
|
||||
Nlocal: 200 ave 202 max 198 min
|
||||
Histogram: 1 0 1 0 0 0 0 1 0 1
|
||||
Nghost: 170.25 ave 176 max 167 min
|
||||
Histogram: 1 0 2 0 0 0 0 0 0 1
|
||||
Neighs: 1936.75 ave 1963 max 1896 min
|
||||
Histogram: 1 0 0 0 0 1 0 0 1 1
|
||||
|
||||
Total # of neighbors = 7747
|
||||
Ave neighs/atom = 9.68375
|
||||
Neighbor list builds = 203
|
||||
Dangerous builds = 0
|
||||
|
||||
neigh_modify delay 0 every 1 check yes
|
||||
|
||||
dump_modify 1 every 25
|
||||
thermo 50
|
||||
minimize 1.0e-6 0.001 1000 10000
|
||||
Memory usage per processor = 2.36658 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
1000 3.2803075 -0.74465936 0 2.5315477 15.835597
|
||||
1050 3.2803075 -2.8198371 0 0.45636995 1.6553949
|
||||
1100 3.2803075 -2.8554989 0 0.42070813 1.6571551
|
||||
1150 3.2803075 -2.8646695 0 0.41153758 1.7045388
|
||||
1200 3.2803075 -2.8688213 0 0.40738582 1.6922085
|
||||
1250 3.2803075 -2.8764988 0 0.39970826 1.6948532
|
||||
1300 3.2803075 -2.8776606 0 0.39854651 1.6821387
|
||||
1350 3.2803075 -2.8789379 0 0.39726915 1.6715024
|
||||
1365 3.2803075 -2.879076 0 0.3971311 1.66923
|
||||
Loop time of 0.213741 on 4 procs for 365 steps with 800 atoms
|
||||
|
||||
Minimization stats:
|
||||
Stopping criterion = energy tolerance
|
||||
Energy initial, next-to-last, final =
|
||||
-0.744659361981 -2.87907436106 -2.8790759758
|
||||
Force two-norm initial, final = 2006.88 0.477401
|
||||
Force max component initial, final = 395.193 0.0879763
|
||||
Final line search alpha, max atom move = 0.00334856 0.000294593
|
||||
Iterations, force evaluations = 365 1437
|
||||
|
||||
Pair time (%) = 0.124953 (58.46)
|
||||
Neigh time (%) = 0.00629121 (2.94338)
|
||||
Comm time (%) = 0.040987 (19.176)
|
||||
Outpt time (%) = 0.0142235 (6.65456)
|
||||
Other time (%) = 0.0272861 (12.766)
|
||||
|
||||
Nlocal: 200 ave 204 max 194 min
|
||||
Histogram: 1 0 0 0 0 1 0 0 0 2
|
||||
Nghost: 171.75 ave 173 max 170 min
|
||||
Histogram: 1 0 0 1 0 0 0 0 0 2
|
||||
Neighs: 1762.75 ave 1797 max 1711 min
|
||||
Histogram: 1 0 0 0 0 0 1 1 0 1
|
||||
|
||||
Total # of neighbors = 7051
|
||||
Ave neighs/atom = 8.81375
|
||||
Neighbor list builds = 78
|
||||
Dangerous builds = 0
|
|
@ -1,130 +0,0 @@
|
|||
LAMMPS (10 Sep 2010)
|
||||
# LJ test of msst shock dynamics
|
||||
|
||||
# Energy in eV, time in ps, distance in angstroms.
|
||||
units metal
|
||||
boundary p p p
|
||||
|
||||
atom_style atomic
|
||||
timestep 1e-03
|
||||
|
||||
lattice fcc 5.3589
|
||||
Lattice spacing in x,y,z = 5.3589 5.3589 5.3589
|
||||
|
||||
## Specify the box as a given number of unit cells.
|
||||
region box1 block 0 18 0 18 0 18 units lattice
|
||||
|
||||
## Instantiate the system.
|
||||
create_box 1 box1
|
||||
Created orthogonal box = (0 0 0) to (96.4602 96.4602 96.4602)
|
||||
1 by 1 by 1 processor grid
|
||||
create_atoms 1 region box1
|
||||
Created 23328 atoms
|
||||
|
||||
mass 1 40.00
|
||||
|
||||
# Initial velocities correspond to around 300K.
|
||||
velocity all create 600.0 9999
|
||||
|
||||
pair_style lj/cut 10
|
||||
pair_coeff 1 1 0.01032 3.405
|
||||
|
||||
timestep 2e-3
|
||||
|
||||
# Equilibrate the system
|
||||
fix 2 all nve
|
||||
thermo 10
|
||||
|
||||
run 100
|
||||
Memory usage per processor = 15.5292 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 600 -1943.9014 0 -134.75058 992.06384
|
||||
10 586.44651 -1917.3971 0 -149.11346 1306.17
|
||||
20 539.94305 -1778.786 0 -150.72199 2492.7873
|
||||
30 449.49509 -1506.4706 0 -151.12989 4667.6248
|
||||
40 331.86049 -1151.7344 0 -151.09164 7379.764
|
||||
50 258.27083 -929.8024 0 -151.05092 9103.558
|
||||
60 256.1869 -923.58742 0 -151.1195 9252.9158
|
||||
70 281.76061 -1000.7367 0 -151.1576 8739.2518
|
||||
80 300.28534 -1056.589 0 -151.15321 8324.8812
|
||||
90 305.83368 -1073.3097 0 -151.14426 8175.2478
|
||||
100 304.06857 -1067.9843 0 -151.14112 8191.234
|
||||
Loop time of 6.21326 on 1 procs for 100 steps with 23328 atoms
|
||||
|
||||
Pair time (%) = 5.90912 (95.1049)
|
||||
Neigh time (%) = 0.097018 (1.56147)
|
||||
Comm time (%) = 0.0537989 (0.865873)
|
||||
Outpt time (%) = 0.00145197 (0.0233689)
|
||||
Other time (%) = 0.151874 (2.44435)
|
||||
|
||||
Nlocal: 23328 ave 23328 max 23328 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 22235 ave 22235 max 22235 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 2.18372e+06 ave 2.18372e+06 max 2.18372e+06 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 2183715
|
||||
Ave neighs/atom = 93.6092
|
||||
Neighbor list builds = 1
|
||||
Dangerous builds = 0
|
||||
unfix 2
|
||||
|
||||
# MSST fix
|
||||
fix msst all msst z 28.0 q 200 mu 3e2 tscale 0.01
|
||||
MSST parameters:
|
||||
Shock in z direction
|
||||
Cell mass-like parameter qmass (units of mass^2/length^4) = 2.00000e+02
|
||||
Shock velocity = 2.80000e+01
|
||||
Artificial viscosity (units of mass/length/time) = 3.00000e+02
|
||||
Initial pressure calculated on first step
|
||||
Initial volume calculated on first step
|
||||
Initial energy calculated on first step
|
||||
|
||||
# this is needed to make etotal equal the MSST conserved quantity
|
||||
fix_modify msst energy yes
|
||||
|
||||
variable dhug equal f_msst[1]
|
||||
variable dray equal f_msst[2]
|
||||
variable lgr_vel equal f_msst[3]
|
||||
variable lgr_pos equal f_msst[4]
|
||||
|
||||
thermo_style custom step temp ke pe lx ly lz pxx pyy pzz etotal v_dhug v_dray v_lgr_vel v_lgr_pos f_msst
|
||||
|
||||
run 100
|
||||
Fix MSST v0 = 8.97521e+05
|
||||
Fix MSST p0 = 8.10679e+03
|
||||
Fix MSST e0 = to be -1.51141e+02
|
||||
Fix MSST initial strain rate of -3.20112e-02 established by reducing temperature by factor of 1.00000e-02
|
||||
Memory usage per processor = 15.5356 Mbytes
|
||||
Step Temp KinEng PotEng Lx Ly Lz Pxx Pyy Pzz TotEng dhug dray lgr_vel lgr_pos msst
|
||||
100 301.02788 907.67474 -1058.8159 96.4602 96.4602 96.4602 8242.1214 8202.9779 8095.8693 -151.14112 1.5203428 -10.919311 0 0 9.1684318
|
||||
110 297.71411 897.68288 -1048.8859 96.4602 96.4602 96.399397 8347.6253 8303.7121 8220.7572 -151.20299 1.439058 28.652258 0.017649501 -0.55980494 5.7336721
|
||||
120 295.64308 891.43821 -1042.72 96.4602 96.4602 96.340496 8431.6742 8379.2441 8331.5304 -151.28174 1.3655893 56.776734 0.034747125 -1.119263 2.3808018
|
||||
130 296.02228 892.5816 -1043.9407 96.4602 96.4602 96.283468 8456.2492 8412.6368 8392.5853 -151.35912 1.2945465 37.811981 0.05130089 -1.6783851 -0.87840575
|
||||
140 298.19024 899.11855 -1050.5482 96.4602 96.4602 96.228236 8430.5151 8415.6802 8414.2537 -151.42965 1.2243399 -18.01985 0.067333442 -2.2371818 -4.0330712
|
||||
150 300.86421 907.18122 -1058.6966 96.4602 96.4602 96.174681 8399.4697 8396.2236 8420.9004 -151.51534 1.1598278 -86.5197 0.082879112 -2.7956634 -7.0824881
|
||||
160 303.34119 914.64996 -1066.2388 96.4602 96.4602 96.122673 8388.3438 8360.5024 8428.751 -151.58881 1.0977647 -151.64553 0.097975827 -3.353839 -10.033902
|
||||
170 304.87769 919.28288 -1070.961 96.4602 96.4602 96.072088 8408.8694 8333.4337 8449.5665 -151.67812 1.044322 -201.80899 0.11265931 -3.9117174 -12.897768
|
||||
180 304.99 919.62151 -1071.3588 96.4602 96.4602 96.022824 8461.5542 8343.1436 8484.9824 -151.73733 0.99203387 -235.51793 0.12695926 -4.4693063 -15.685622
|
||||
190 305.1148 919.99782 -1071.7807 96.4602 96.4602 95.9748 8498.7562 8371.4217 8514.4473 -151.78288 0.93937416 -273.43964 0.1408996 -5.0266132 -18.403999
|
||||
200 306.45829 924.0488 -1075.8787 96.4602 96.4602 95.927931 8488.9509 8385.2408 8529.6443 -151.82991 0.88654815 -324.00777 0.15450451 -5.583645 -21.055149
|
||||
Loop time of 8.03033 on 1 procs for 100 steps with 23328 atoms
|
||||
|
||||
Pair time (%) = 5.97054 (74.3499)
|
||||
Neigh time (%) = 0.201539 (2.50972)
|
||||
Comm time (%) = 0.0435781 (0.54267)
|
||||
Outpt time (%) = 0.0198481 (0.247164)
|
||||
Other time (%) = 1.79482 (22.3505)
|
||||
|
||||
Nlocal: 23328 ave 23328 max 23328 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 22198 ave 22198 max 22198 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 2.18443e+06 ave 2.18443e+06 max 2.18443e+06 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 2184432
|
||||
Ave neighs/atom = 93.6399
|
||||
Neighbor list builds = 2
|
||||
Dangerous builds = 0
|
|
@ -1,130 +0,0 @@
|
|||
LAMMPS (10 Sep 2010)
|
||||
# LJ test of msst shock dynamics
|
||||
|
||||
# Energy in eV, time in ps, distance in angstroms.
|
||||
units metal
|
||||
boundary p p p
|
||||
|
||||
atom_style atomic
|
||||
timestep 1e-03
|
||||
|
||||
lattice fcc 5.3589
|
||||
Lattice spacing in x,y,z = 5.3589 5.3589 5.3589
|
||||
|
||||
## Specify the box as a given number of unit cells.
|
||||
region box1 block 0 18 0 18 0 18 units lattice
|
||||
|
||||
## Instantiate the system.
|
||||
create_box 1 box1
|
||||
Created orthogonal box = (0 0 0) to (96.4602 96.4602 96.4602)
|
||||
1 by 2 by 2 processor grid
|
||||
create_atoms 1 region box1
|
||||
Created 23328 atoms
|
||||
|
||||
mass 1 40.00
|
||||
|
||||
# Initial velocities correspond to around 300K.
|
||||
velocity all create 600.0 9999
|
||||
|
||||
pair_style lj/cut 10
|
||||
pair_coeff 1 1 0.01032 3.405
|
||||
|
||||
timestep 2e-3
|
||||
|
||||
# Equilibrate the system
|
||||
fix 2 all nve
|
||||
thermo 10
|
||||
|
||||
run 100
|
||||
Memory usage per processor = 4.90973 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 600 -1943.9014 0 -134.75058 992.06384
|
||||
10 586.47212 -1917.4465 0 -149.08565 1305.7368
|
||||
20 540.13678 -1779.3375 0 -150.68935 2488.8545
|
||||
30 450.11466 -1508.2891 0 -151.08028 4655.1306
|
||||
40 332.99843 -1155.1208 0 -151.04685 7357.5162
|
||||
50 259.2571 -932.72753 0 -151.0022 9086.2087
|
||||
60 256.22581 -923.67654 0 -151.0913 9257.1571
|
||||
70 281.12085 -998.79866 0 -151.14863 8759.7887
|
||||
80 299.37658 -1053.8476 0 -151.1519 8352.9467
|
||||
90 304.24026 -1068.4941 0 -151.13319 8218.1594
|
||||
100 301.9683 -1061.6332 0 -151.12284 8244.1277
|
||||
Loop time of 1.57829 on 4 procs for 100 steps with 23328 atoms
|
||||
|
||||
Pair time (%) = 1.40594 (89.0805)
|
||||
Neigh time (%) = 0.023482 (1.48782)
|
||||
Comm time (%) = 0.103837 (6.57911)
|
||||
Outpt time (%) = 0.00185376 (0.117454)
|
||||
Other time (%) = 0.0431687 (2.73516)
|
||||
|
||||
Nlocal: 5832 ave 5850 max 5813 min
|
||||
Histogram: 1 0 0 0 1 1 0 0 0 1
|
||||
Nghost: 10571 ave 10590 max 10553 min
|
||||
Histogram: 1 0 0 0 1 1 0 0 0 1
|
||||
Neighs: 545762 ave 548069 max 543643 min
|
||||
Histogram: 1 0 0 1 0 1 0 0 0 1
|
||||
|
||||
Total # of neighbors = 2183047
|
||||
Ave neighs/atom = 93.5805
|
||||
Neighbor list builds = 1
|
||||
Dangerous builds = 0
|
||||
unfix 2
|
||||
|
||||
# MSST fix
|
||||
fix msst all msst z 28.0 q 200 mu 3e2 tscale 0.01
|
||||
MSST parameters:
|
||||
Shock in z direction
|
||||
Cell mass-like parameter qmass (units of mass^2/length^4) = 2.00000e+02
|
||||
Shock velocity = 2.80000e+01
|
||||
Artificial viscosity (units of mass/length/time) = 3.00000e+02
|
||||
Initial pressure calculated on first step
|
||||
Initial volume calculated on first step
|
||||
Initial energy calculated on first step
|
||||
|
||||
# this is needed to make etotal equal the MSST conserved quantity
|
||||
fix_modify msst energy yes
|
||||
|
||||
variable dhug equal f_msst[1]
|
||||
variable dray equal f_msst[2]
|
||||
variable lgr_vel equal f_msst[3]
|
||||
variable lgr_pos equal f_msst[4]
|
||||
|
||||
thermo_style custom step temp ke pe lx ly lz pxx pyy pzz etotal v_dhug v_dray v_lgr_vel v_lgr_pos f_msst
|
||||
|
||||
run 100
|
||||
Fix MSST v0 = 8.97521e+05
|
||||
Fix MSST p0 = 8.18624e+03
|
||||
Fix MSST e0 = to be -1.51123e+02
|
||||
Fix MSST initial strain rate of -3.19005e-02 established by reducing temperature by factor of 1.00000e-02
|
||||
Memory usage per processor = 4.90973 Mbytes
|
||||
Step Temp KinEng PotEng Lx Ly Lz Pxx Pyy Pzz TotEng dhug dray lgr_vel lgr_pos msst
|
||||
100 298.94862 901.40524 -1052.5281 96.4602 96.4602 96.4602 8270.9151 8253.4662 8175.4946 -151.12284 1.5098415 -10.744684 0 0 9.1051034
|
||||
110 296.49826 894.01679 -1045.224 96.4602 96.4602 96.399609 8338.4937 8340.5504 8294.9909 -151.20723 1.4327442 23.73173 0.017588167 -0.55980562 5.6560557
|
||||
120 295.97607 892.44225 -1043.7239 96.4602 96.4602 96.340904 8377.6797 8385.921 8378.3042 -151.28169 1.3584606 24.672199 0.034628719 -1.1192655 2.2953307
|
||||
130 297.34893 896.58179 -1047.945 96.4602 96.4602 96.284029 8379.2516 8394.8806 8416.2669 -151.36322 1.2881444 -17.170168 0.051138087 -1.6783905 -0.96527961
|
||||
140 299.71946 903.72952 -1055.1787 96.4602 96.4602 96.22888 8357.0358 8388.6743 8424.3188 -151.44922 1.221125 -86.501161 0.067146366 -2.2371908 -4.1195182
|
||||
150 301.79241 909.97998 -1061.4976 96.4602 96.4602 96.175327 8332.7118 8393.7027 8434.6177 -151.51765 1.1560248 -151.34689 0.082691635 -2.7956762 -7.172084
|
||||
160 303.18249 914.17141 -1065.7667 96.4602 96.4602 96.123244 8321.1154 8413.1248 8454.5596 -151.59527 1.0977348 -204.4864 0.097810061 -3.3538554 -10.134387
|
||||
170 304.34089 917.66428 -1069.3198 96.4602 96.4602 96.072522 8327.6227 8431.1177 8467.92 -151.65554 1.0390628 -262.29751 0.11253339 -3.9117366 -13.01442
|
||||
180 305.86343 922.25514 -1073.9633 96.4602 96.4602 96.023049 8345.1853 8432.5201 8461.3276 -151.70813 0.97863988 -338.30793 0.12689398 -4.4693274 -15.815462
|
||||
190 307.44054 927.01052 -1078.7892 96.4602 96.4602 95.9747 8368.4081 8427.5109 8450.584 -151.77867 0.92329631 -416.89333 0.1409285 -5.0266346 -18.541801
|
||||
200 308.43619 930.01265 -1081.8521 96.4602 96.4602 95.927349 8393.2058 8443.1265 8454.6733 -151.83947 0.8723277 -479.24592 0.1546734 -5.5836644 -21.20378
|
||||
Loop time of 2.03751 on 4 procs for 100 steps with 23328 atoms
|
||||
|
||||
Pair time (%) = 1.42603 (69.9888)
|
||||
Neigh time (%) = 0.0488217 (2.39615)
|
||||
Comm time (%) = 0.11292 (5.54205)
|
||||
Outpt time (%) = 0.00605309 (0.297083)
|
||||
Other time (%) = 0.443685 (21.7759)
|
||||
|
||||
Nlocal: 5832 ave 5876 max 5800 min
|
||||
Histogram: 2 0 0 0 0 1 0 0 0 1
|
||||
Nghost: 10566.8 ave 10596 max 10527 min
|
||||
Histogram: 1 0 0 1 0 0 0 0 0 2
|
||||
Neighs: 545876 ave 558015 max 534695 min
|
||||
Histogram: 1 0 1 0 0 0 1 0 0 1
|
||||
|
||||
Total # of neighbors = 2183502
|
||||
Ave neighs/atom = 93.6001
|
||||
Neighbor list builds = 2
|
||||
Dangerous builds = 0
|
|
@ -1,11 +0,0 @@
|
|||
LAMMPS (7 Oct 2010)
|
||||
Running on 4 partitions of processors
|
||||
Step MaxReplicaForce MaxAtomForce RD1 PE1 RD2 PE2 ... RDN PEN
|
||||
0 4394.41 2794.68 0 -3.19266 0.333333 -2.75656 0.666667 -2.88382 1 -3.18641
|
||||
100 0.232633 0.1346 0 -3.19267 0.324324 -3.18618 0.627598 -3.18537 1 -3.18765
|
||||
179 0.099568 0.0739454 0 -3.19267 0.320641 -3.18622 0.644159 -3.18536 1 -3.18766
|
||||
Climbing replica = 3
|
||||
Step MaxReplicaForce MaxAtomForce RD1 PE1 RD2 PE2 ... RDN PEN
|
||||
179 0.215761 0.186274 0 -3.19267 0.320641 -3.18622 0.644159 -3.18536 1 -3.18766
|
||||
279 0.190356 0.178099 0 -3.19267 0.320598 -3.18623 0.633941 -3.18535 1 -3.18766
|
||||
350 0.0993201 0.0883921 0 -3.19268 0.317736 -3.18626 0.617322 -3.18538 1 -3.18766
|
|
@ -1,18 +0,0 @@
|
|||
LAMMPS (7 Oct 2010)
|
||||
Running on 4 partitions of processors
|
||||
Step MaxReplicaForce MaxAtomForce RD1 PE1 RD2 PE2 ... RDN PEN
|
||||
0 14.4706 10.6542 0 -3.19051 0.333333 -3.18866 0.666667 -3.18862 1 -3.18934
|
||||
100 0.376157 0.149124 0 -3.19051 0.293005 -3.18936 0.59723 -3.18895 1 -3.19051
|
||||
200 0.205029 0.0602429 0 -3.19052 0.300372 -3.18932 0.633185 -3.18904 1 -3.19051
|
||||
300 0.290337 0.0762659 0 -3.19052 0.315043 -3.18926 0.644819 -3.18908 1 -3.19052
|
||||
400 0.102264 0.0250286 0 -3.19052 0.323255 -3.18923 0.655365 -3.18911 1 -3.19052
|
||||
500 0.0245027 0.00963392 0 -3.19052 0.326135 -3.18922 0.658828 -3.18913 1 -3.19052
|
||||
600 0.0282936 0.00605774 0 -3.19052 0.328852 -3.18921 0.662529 -3.18914 1 -3.19052
|
||||
700 0.0193091 0.00411287 0 -3.19052 0.330378 -3.1892 0.664116 -3.18918 1 -3.19052
|
||||
763 0.00925047 0.00239377 0 -3.19052 0.331738 -3.1892 0.664872 -3.18919 1 -3.19052
|
||||
Climbing replica = 3
|
||||
Step MaxReplicaForce MaxAtomForce RD1 PE1 RD2 PE2 ... RDN PEN
|
||||
763 1.25625 1.22516 0 -3.19052 0.331738 -3.1892 0.664872 -3.18919 1 -3.19052
|
||||
863 0.111473 0.0576821 0 -3.19052 0.278536 -3.18942 0.502167 -3.18884 1 -3.19052
|
||||
963 0.0365617 0.0188834 0 -3.19052 0.260586 -3.18952 0.503636 -3.18884 1 -3.19052
|
||||
1049 0.00944841 0.00581768 0 -3.19052 0.254838 -3.18955 0.504648 -3.18884 1 -3.19052
|
|
@ -1,109 +0,0 @@
|
|||
LAMMPS (10 Sep 2010)
|
||||
# 2d NEMD simulation
|
||||
|
||||
units lj
|
||||
atom_style atomic
|
||||
dimension 2d
|
||||
|
||||
lattice sq2 0.8442
|
||||
Lattice spacing in x,y,z = 1.53919 1.53919 1.53919
|
||||
region box prism 0 10 0 8 -0.5 0.5 0 0 0
|
||||
create_box 2 box
|
||||
Created triclinic box = (0 0 -0.769595) to (15.3919 12.3135 0.769595) with tilt (0 0 0)
|
||||
1 by 1 by 1 processor grid
|
||||
create_atoms 1 box
|
||||
Created 160 atoms
|
||||
mass * 1.0
|
||||
|
||||
velocity all create 1.44 87287 loop geom
|
||||
|
||||
region slice block 4 6 INF INF INF INF
|
||||
set region slice type 2
|
||||
40 settings made for type
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff * * 1.0 1.0 1.0
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 0 every 1
|
||||
|
||||
fix 1 all nvt/sllod temp 1.0 1.0 1.0 tchain 1
|
||||
fix 2 all deform 1 xy erate 0.01 remap v
|
||||
|
||||
dump 1 all custom 500 dump.nemd id type x y z
|
||||
|
||||
thermo 1000
|
||||
|
||||
run 50000
|
||||
Memory usage per processor = 1.79413 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
0 1.44 0 0 1.431 1.2080502 189.52855
|
||||
1000 1.1087951 0.29071835 0 1.3925834 6.3028109 189.52855
|
||||
2000 1.1179466 0.25768616 0 1.3686456 6.1198136 189.52855
|
||||
3000 1.0021014 0.38952696 0 1.3853652 7.2226159 189.52855
|
||||
4000 1.1452456 0.23518339 0 1.3732713 5.8568779 189.52855
|
||||
5000 0.99231459 0.31396394 0 1.3000766 6.7220087 189.52855
|
||||
6000 0.99829667 0.27502195 0 1.2670793 5.8701053 189.52855
|
||||
7000 0.94478213 0.29293214 0 1.2318094 6.7914832 189.52855
|
||||
8000 0.86304333 0.28184614 0 1.1394955 5.9422129 189.52855
|
||||
9000 0.95246274 0.14792846 0 1.0944383 4.2019637 189.52855
|
||||
10000 0.890062 0.17112559 0 1.0556247 4.6961703 189.52855
|
||||
11000 0.85901347 0.21082408 0 1.0644687 5.3695088 189.52855
|
||||
12000 0.94434221 0.17462512 0 1.1130652 4.9463261 189.52855
|
||||
13000 0.86015678 0.21047745 0 1.0652583 5.1202604 189.52855
|
||||
14000 0.91829862 0.23867805 0 1.1512373 6.1428123 189.52855
|
||||
15000 0.92205485 0.27203499 0 1.188327 5.4615637 189.52855
|
||||
16000 0.96201398 0.28599706 0 1.2419985 5.9776619 189.52855
|
||||
17000 0.99630779 0.313823 0 1.3039039 6.5909334 189.52855
|
||||
18000 1.0772234 0.27514909 0 1.3456399 6.6503904 189.52855
|
||||
19000 0.98574773 0.36920329 0 1.3487901 7.0570784 189.52855
|
||||
20000 0.97340348 0.36293695 0 1.3302567 6.7048775 189.52855
|
||||
21000 0.95567012 0.34640898 0 1.2961062 7.0706213 189.52855
|
||||
22000 0.98207622 0.30057998 0 1.2765182 6.2374265 189.52855
|
||||
23000 1.0361863 0.22472226 0 1.2544324 5.7570349 189.52855
|
||||
24000 0.93167625 0.32981199 0 1.2556653 6.4908645 189.52855
|
||||
25000 0.92019065 0.26684969 0 1.1812891 5.9573514 189.52855
|
||||
26000 0.95357441 0.2353552 0 1.1829698 5.943308 189.52855
|
||||
27000 1.0120825 0.18109034 0 1.1868473 4.5936975 189.52855
|
||||
28000 0.96156168 0.26423108 0 1.219783 5.3770053 189.52855
|
||||
29000 0.95005578 0.27367616 0 1.2177941 6.0734896 189.52855
|
||||
30000 0.95615848 0.24150188 0 1.1916844 5.7342997 189.52855
|
||||
31000 0.97608481 0.28038644 0 1.2503707 6.0005678 189.52855
|
||||
32000 1.0428478 0.27658785 0 1.3129178 6.4265115 189.52855
|
||||
33000 1.0625 0.30931877 0 1.3651782 6.6697554 189.52855
|
||||
34000 1.0861434 0.31588615 0 1.3952411 7.1854331 189.52855
|
||||
35000 1.1363953 0.30012845 0 1.4294213 6.7359711 189.52855
|
||||
36000 1.1618108 0.2942358 0 1.4487853 7.2478495 189.52855
|
||||
37000 1.1176503 0.37166076 0 1.4823258 7.331787 189.52855
|
||||
38000 1.1218553 0.36621718 0 1.4810609 7.1157127 189.52855
|
||||
39000 1.1866974 0.3280155 0 1.5072961 6.952499 189.52855
|
||||
40000 1.1447717 0.32435371 0 1.4619706 7.237042 189.52855
|
||||
41000 1.0464811 0.4175912 0 1.4575318 7.5022868 189.52855
|
||||
42000 1.0726346 0.43951209 0 1.5054427 7.928486 189.52855
|
||||
43000 1.1208136 0.3211167 0 1.4349252 6.9317351 189.52855
|
||||
44000 1.167064 0.25987591 0 1.4196458 6.0306482 189.52855
|
||||
45000 1.0830803 0.35857569 0 1.4348868 6.6101867 189.52855
|
||||
46000 1.0406298 0.32992323 0 1.3640491 6.9219924 189.52855
|
||||
47000 0.99998226 0.3316289 0 1.3253613 6.9025399 189.52855
|
||||
48000 1.014778 0.2620586 0 1.2704943 6.4422887 189.52855
|
||||
49000 0.92336068 0.29146739 0 1.2090571 6.7574731 189.52855
|
||||
50000 0.91540434 0.20613221 0 1.1158153 5.2128629 189.52855
|
||||
Loop time of 1.83633 on 1 procs for 50000 steps with 160 atoms
|
||||
|
||||
Pair time (%) = 0.321193 (17.491)
|
||||
Neigh time (%) = 0.183647 (10.0008)
|
||||
Comm time (%) = 0.0937531 (5.10547)
|
||||
Outpt time (%) = 0.030427 (1.65695)
|
||||
Other time (%) = 1.20731 (65.7458)
|
||||
|
||||
Nlocal: 160 ave 160 max 160 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 66 ave 66 max 66 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 359 ave 359 max 359 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 359
|
||||
Ave neighs/atom = 2.24375
|
||||
Neighbor list builds = 5074
|
||||
Dangerous builds = 0
|
|
@ -1,109 +0,0 @@
|
|||
LAMMPS (10 Sep 2010)
|
||||
# 2d NEMD simulation
|
||||
|
||||
units lj
|
||||
atom_style atomic
|
||||
dimension 2d
|
||||
|
||||
lattice sq2 0.8442
|
||||
Lattice spacing in x,y,z = 1.53919 1.53919 1.53919
|
||||
region box prism 0 10 0 8 -0.5 0.5 0 0 0
|
||||
create_box 2 box
|
||||
Created triclinic box = (0 0 -0.769595) to (15.3919 12.3135 0.769595) with tilt (0 0 0)
|
||||
2 by 2 by 1 processor grid
|
||||
create_atoms 1 box
|
||||
Created 160 atoms
|
||||
mass * 1.0
|
||||
|
||||
velocity all create 1.44 87287 loop geom
|
||||
|
||||
region slice block 4 6 INF INF INF INF
|
||||
set region slice type 2
|
||||
40 settings made for type
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff * * 1.0 1.0 1.0
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 0 every 1
|
||||
|
||||
fix 1 all nvt/sllod temp 1.0 1.0 1.0 tchain 1
|
||||
fix 2 all deform 1 xy erate 0.01 remap v
|
||||
|
||||
dump 1 all custom 500 dump.nemd id type x y z
|
||||
|
||||
thermo 1000
|
||||
|
||||
run 50000
|
||||
Memory usage per processor = 1.78793 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
0 1.44 0 0 1.431 1.2080502 189.52855
|
||||
1000 1.047233 0.34299471 0 1.3836825 6.2823619 189.52855
|
||||
2000 1.0349337 0.30883535 0 1.3373007 6.6927885 189.52855
|
||||
3000 1.0637382 0.27925367 0 1.3363435 6.5377844 189.52855
|
||||
4000 1.0438312 0.2524955 0 1.2898028 5.6806137 189.52855
|
||||
5000 0.97903713 0.25014365 0 1.2230618 5.6230933 189.52855
|
||||
6000 0.99414467 0.19103527 0 1.1789665 5.2365464 189.52855
|
||||
7000 0.89314409 0.23578758 0 1.1233495 5.5197976 189.52855
|
||||
8000 0.88296896 0.2320153 0 1.1094657 5.3608667 189.52855
|
||||
9000 0.81651072 0.26287986 0 1.0742874 5.9007214 189.52855
|
||||
10000 0.85766968 0.1425288 0 0.99483805 4.271643 189.52855
|
||||
11000 0.82961554 0.20223808 0 1.0266685 4.8460141 189.52855
|
||||
12000 0.79293327 0.26741386 0 1.0553913 6.1629607 189.52855
|
||||
13000 0.88036535 0.2602384 0 1.1351015 5.7061041 189.52855
|
||||
14000 0.93745367 0.19844376 0 1.1300383 5.1792705 189.52855
|
||||
15000 1.05375 0.18516756 0 1.2323316 4.9164694 189.52855
|
||||
16000 0.94774709 0.29663008 0 1.2384538 6.7470219 189.52855
|
||||
17000 0.96451433 0.2852402 0 1.2437263 6.5110275 189.52855
|
||||
18000 1.1034349 0.31076672 0 1.4073051 6.4008508 189.52855
|
||||
19000 1.2225483 0.2525877 0 1.4674951 6.6810401 189.52855
|
||||
20000 1.1517754 0.30969783 0 1.4542746 7.0701135 189.52855
|
||||
21000 1.190641 0.30831286 0 1.4915124 7.0318512 189.52855
|
||||
22000 1.1886971 0.40307887 0 1.5843466 7.3635857 189.52855
|
||||
23000 1.1966971 0.33263811 0 1.5218559 7.2071434 189.52855
|
||||
24000 1.1702279 0.31170348 0 1.4746174 6.7919527 189.52855
|
||||
25000 1.1479028 0.27916544 0 1.4198938 6.479556 189.52855
|
||||
26000 1.109062 0.25107548 0 1.3532058 6.1851556 189.52855
|
||||
27000 1.0065784 0.2963513 0 1.2966386 5.9455828 189.52855
|
||||
28000 0.96275908 0.33713106 0 1.2938729 7.3750712 189.52855
|
||||
29000 1.0133391 0.21959074 0 1.2265965 5.9588136 189.52855
|
||||
30000 0.96003559 0.27093397 0 1.2249693 6.1436966 189.52855
|
||||
31000 1.0153901 0.24016922 0 1.2492131 5.647897 189.52855
|
||||
32000 0.92745054 0.26466942 0 1.1863234 5.9446037 189.52855
|
||||
33000 0.99170836 0.18239251 0 1.1679027 5.1749811 189.52855
|
||||
34000 0.83964139 0.30599948 0 1.1403931 6.3218372 189.52855
|
||||
35000 0.94142558 0.20771124 0 1.1432529 5.3645298 189.52855
|
||||
36000 0.9666318 0.22847986 0 1.1890702 5.6497417 189.52855
|
||||
37000 0.9067904 0.28751039 0 1.1886333 5.8055919 189.52855
|
||||
38000 0.98140881 0.24391387 0 1.2191889 6.236068 189.52855
|
||||
39000 0.9901505 0.31844018 0 1.3024022 6.7491817 189.52855
|
||||
40000 0.99577756 0.26426891 0 1.2538229 5.9286055 189.52855
|
||||
41000 1.0188397 0.26423424 0 1.2767062 5.8018872 189.52855
|
||||
42000 0.92736561 0.35114752 0 1.2727171 6.9634124 189.52855
|
||||
43000 1.0670908 0.26268224 0 1.3231037 6.1765568 189.52855
|
||||
44000 1.0687656 0.31704464 0 1.3791305 6.8570151 189.52855
|
||||
45000 1.1221569 0.22826628 0 1.3434097 6.0425795 189.52855
|
||||
46000 1.0923958 0.24716462 0 1.332733 6.0929484 189.52855
|
||||
47000 1.0296987 0.32830701 0 1.3515701 7.4947968 189.52855
|
||||
48000 1.0529522 0.21619246 0 1.2625638 5.5776772 189.52855
|
||||
49000 0.95021735 0.31938016 0 1.2636587 6.8370929 189.52855
|
||||
50000 0.99884826 0.23446431 0 1.2270698 5.8653654 189.52855
|
||||
Loop time of 1.58171 on 4 procs for 50000 steps with 160 atoms
|
||||
|
||||
Pair time (%) = 0.0878255 (5.55256)
|
||||
Neigh time (%) = 0.0495354 (3.13176)
|
||||
Comm time (%) = 0.758721 (47.9684)
|
||||
Outpt time (%) = 0.0253813 (1.60468)
|
||||
Other time (%) = 0.660248 (41.7426)
|
||||
|
||||
Nlocal: 40 ave 42 max 38 min
|
||||
Histogram: 1 0 1 0 0 0 0 1 0 1
|
||||
Nghost: 36.5 ave 42 max 33 min
|
||||
Histogram: 1 1 0 0 1 0 0 0 0 1
|
||||
Neighs: 88.75 ave 94 max 83 min
|
||||
Histogram: 1 0 0 0 1 0 1 0 0 1
|
||||
|
||||
Total # of neighbors = 355
|
||||
Ave neighs/atom = 2.21875
|
||||
Neighbor list builds = 5069
|
||||
Dangerous builds = 0
|
|
@ -1,134 +0,0 @@
|
|||
LAMMPS (10 Sep 2010)
|
||||
# 2d LJ obstacle flow
|
||||
|
||||
dimension 2
|
||||
boundary p s p
|
||||
|
||||
atom_style atomic
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 5
|
||||
|
||||
# create geometry
|
||||
|
||||
lattice hex 0.7
|
||||
Lattice spacing in x,y,z = 1.28436 2.22457 1.28436
|
||||
region box block 0 40 0 10 -0.25 0.25
|
||||
create_box 3 box
|
||||
Created orthogonal box = (0 0 -0.321089) to (51.3743 22.2457 0.321089)
|
||||
1 by 1 by 1 processor grid
|
||||
create_atoms 1 box
|
||||
Created 840 atoms
|
||||
|
||||
mass 1 1.0
|
||||
mass 2 1.0
|
||||
mass 3 1.0
|
||||
|
||||
# LJ potentials
|
||||
|
||||
pair_style lj/cut 1.12246
|
||||
pair_coeff * * 1.0 1.0 1.12246
|
||||
|
||||
# define groups
|
||||
|
||||
region 1 block INF INF INF 1.25 INF INF
|
||||
group lower region 1
|
||||
120 atoms in group lower
|
||||
region 2 block INF INF 8.75 INF INF INF
|
||||
group upper region 2
|
||||
120 atoms in group upper
|
||||
group boundary union lower upper
|
||||
240 atoms in group boundary
|
||||
group flow subtract all boundary
|
||||
600 atoms in group flow
|
||||
|
||||
set group lower type 2
|
||||
120 settings made for type
|
||||
set group upper type 3
|
||||
120 settings made for type
|
||||
|
||||
# initial velocities
|
||||
|
||||
compute mobile flow temp
|
||||
velocity flow create 1.0 482748 temp mobile
|
||||
fix 1 all nve
|
||||
fix 2 flow temp/rescale 200 1.0 1.0 0.02 1.0
|
||||
fix_modify 2 temp mobile
|
||||
|
||||
# Poiselle flow
|
||||
|
||||
velocity boundary set 0.0 0.0 0.0
|
||||
fix 3 lower setforce 0.0 0.0 0.0
|
||||
fix 4 upper setforce 0.0 NULL 0.0
|
||||
fix 5 upper aveforce 0.0 -0.5 0.0
|
||||
fix 6 flow addforce 1.0 0.0 0.0
|
||||
|
||||
# 2 obstacles
|
||||
|
||||
region void1 sphere 10 4 0 3
|
||||
delete_atoms region void1
|
||||
Deleted 36 atoms, new total = 804
|
||||
region void2 sphere 20 7 0 3
|
||||
delete_atoms region void2
|
||||
Deleted 35 atoms, new total = 769
|
||||
|
||||
fix 7 flow indent 100 sphere 10 4 0 4
|
||||
fix 8 flow indent 100 sphere 20 7 0 4
|
||||
fix 9 all enforce2d
|
||||
|
||||
# Run
|
||||
|
||||
timestep 0.003
|
||||
thermo 1000
|
||||
thermo_modify temp mobile
|
||||
|
||||
dump 1 all atom 100 dump.obstacle
|
||||
#dump 1 all custom 100 dump.custom id type x y z vx vy
|
||||
|
||||
run 25000
|
||||
Memory usage per processor = 1.70365 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
0 1.0027471 0 0 0.68849216 0.463265 1142.8674
|
||||
1000 1 -0.33689286 0 0.34971312 1.2907615 1286.5545
|
||||
2000 1 -0.36746164 0 0.31914434 1.1670767 1313.2217
|
||||
3000 1 -0.52004751 0 0.16655848 1.4180076 1324.2707
|
||||
4000 1 -0.50683859 0 0.17976739 1.4853867 1370.6777
|
||||
5000 1 -0.49212307 0 0.19448291 1.2865932 1411.3324
|
||||
6000 1 -0.45795739 0 0.22864859 1.242781 1441.6839
|
||||
7000 1 -0.443252 0 0.24335398 1.2417302 1445.4704
|
||||
8000 1 -0.37679433 0 0.30981165 1.1957462 1448.9419
|
||||
9000 1 -0.41492237 0 0.27168361 1.0747045 1450.089
|
||||
10000 1 -0.40197739 0 0.28462859 1.0279259 1456.1397
|
||||
11000 1 -0.43056157 0 0.25604441 1.0722172 1449.4829
|
||||
12000 1 -0.41156343 0 0.27504255 1.1499381 1452.9273
|
||||
13000 1 -0.41466957 0 0.27193641 1.0548151 1455.565
|
||||
14000 1 -0.41349951 0 0.27310647 1.0064325 1459.8774
|
||||
15000 1 -0.4058151 0 0.28079088 0.96339054 1459.8033
|
||||
16000 1 -0.37996671 0 0.30663928 1.0352366 1455.9433
|
||||
17000 1 -0.35238448 0 0.3342215 0.94045311 1467.1239
|
||||
18000 1 -0.39054272 0 0.29606326 1.0575731 1462.7124
|
||||
19000 1 -0.36310964 0 0.32349634 0.97451832 1467.3645
|
||||
20000 1 -0.37725444 0 0.30935154 0.98660138 1461.9506
|
||||
21000 1 -0.37974771 0 0.30685827 0.94488958 1460.4569
|
||||
22000 1 -0.35523952 0 0.33136646 1.0169815 1461.2727
|
||||
23000 1 -0.36389429 0 0.32271169 1.0120096 1467.6367
|
||||
24000 1 -0.40916195 0 0.27744403 0.95800623 1463.0811
|
||||
25000 1 -0.39382698 0 0.292779 0.95226646 1460.6167
|
||||
Loop time of 3.28141 on 1 procs for 25000 steps with 769 atoms
|
||||
|
||||
Pair time (%) = 0.8434 (25.7024)
|
||||
Neigh time (%) = 0.193986 (5.91167)
|
||||
Comm time (%) = 0.0481975 (1.46881)
|
||||
Outpt time (%) = 0.29522 (8.99675)
|
||||
Other time (%) = 1.9006 (57.9204)
|
||||
|
||||
Nlocal: 769 ave 769 max 769 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 44 ave 44 max 44 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 1647 ave 1647 max 1647 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 1647
|
||||
Ave neighs/atom = 2.14174
|
||||
Neighbor list builds = 1647
|
||||
Dangerous builds = 0
|
|
@ -1,134 +0,0 @@
|
|||
LAMMPS (10 Sep 2010)
|
||||
# 2d LJ obstacle flow
|
||||
|
||||
dimension 2
|
||||
boundary p s p
|
||||
|
||||
atom_style atomic
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 5
|
||||
|
||||
# create geometry
|
||||
|
||||
lattice hex 0.7
|
||||
Lattice spacing in x,y,z = 1.28436 2.22457 1.28436
|
||||
region box block 0 40 0 10 -0.25 0.25
|
||||
create_box 3 box
|
||||
Created orthogonal box = (0 0 -0.321089) to (51.3743 22.2457 0.321089)
|
||||
4 by 1 by 1 processor grid
|
||||
create_atoms 1 box
|
||||
Created 840 atoms
|
||||
|
||||
mass 1 1.0
|
||||
mass 2 1.0
|
||||
mass 3 1.0
|
||||
|
||||
# LJ potentials
|
||||
|
||||
pair_style lj/cut 1.12246
|
||||
pair_coeff * * 1.0 1.0 1.12246
|
||||
|
||||
# define groups
|
||||
|
||||
region 1 block INF INF INF 1.25 INF INF
|
||||
group lower region 1
|
||||
120 atoms in group lower
|
||||
region 2 block INF INF 8.75 INF INF INF
|
||||
group upper region 2
|
||||
120 atoms in group upper
|
||||
group boundary union lower upper
|
||||
240 atoms in group boundary
|
||||
group flow subtract all boundary
|
||||
600 atoms in group flow
|
||||
|
||||
set group lower type 2
|
||||
120 settings made for type
|
||||
set group upper type 3
|
||||
120 settings made for type
|
||||
|
||||
# initial velocities
|
||||
|
||||
compute mobile flow temp
|
||||
velocity flow create 1.0 482748 temp mobile
|
||||
fix 1 all nve
|
||||
fix 2 flow temp/rescale 200 1.0 1.0 0.02 1.0
|
||||
fix_modify 2 temp mobile
|
||||
|
||||
# Poiselle flow
|
||||
|
||||
velocity boundary set 0.0 0.0 0.0
|
||||
fix 3 lower setforce 0.0 0.0 0.0
|
||||
fix 4 upper setforce 0.0 NULL 0.0
|
||||
fix 5 upper aveforce 0.0 -0.5 0.0
|
||||
fix 6 flow addforce 1.0 0.0 0.0
|
||||
|
||||
# 2 obstacles
|
||||
|
||||
region void1 sphere 10 4 0 3
|
||||
delete_atoms region void1
|
||||
Deleted 36 atoms, new total = 804
|
||||
region void2 sphere 20 7 0 3
|
||||
delete_atoms region void2
|
||||
Deleted 35 atoms, new total = 769
|
||||
|
||||
fix 7 flow indent 100 sphere 10 4 0 4
|
||||
fix 8 flow indent 100 sphere 20 7 0 4
|
||||
fix 9 all enforce2d
|
||||
|
||||
# Run
|
||||
|
||||
timestep 0.003
|
||||
thermo 1000
|
||||
thermo_modify temp mobile
|
||||
|
||||
dump 1 all atom 100 dump.obstacle
|
||||
#dump 1 all custom 100 dump.custom id type x y z vx vy
|
||||
|
||||
run 25000
|
||||
Memory usage per processor = 1.6747 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
0 1.0004177 0 0 0.68689281 0.46218884 1142.8674
|
||||
1000 1 -0.32494012 0 0.36166587 1.2242587 1282.3056
|
||||
2000 1 -0.37815616 0 0.30844982 1.0644647 1312.3508
|
||||
3000 1 -0.49062349 0 0.1959825 1.524186 1322.0444
|
||||
4000 1 -0.50104961 0 0.18555637 1.4608096 1367.4322
|
||||
5000 1 -0.46523216 0 0.22137383 1.3335657 1406.7051
|
||||
6000 1 -0.47059773 0 0.21600825 1.2548634 1423.0902
|
||||
7000 1 -0.44657953 0 0.24002645 1.106616 1436.7658
|
||||
8000 1 -0.43539162 0 0.25121437 1.0742654 1442.8753
|
||||
9000 1 -0.38186467 0 0.30474131 1.0117035 1447.3876
|
||||
10000 1 -0.39896866 0 0.28763732 1.0524893 1446.5995
|
||||
11000 1 -0.37849424 0 0.30811174 1.0893542 1442.4734
|
||||
12000 1 -0.39472467 0 0.29188132 1.0838529 1443.7807
|
||||
13000 1 -0.37490702 0 0.31169896 1.1173928 1457.8891
|
||||
14000 1 -0.36757971 0 0.31902627 1.027341 1463.8882
|
||||
15000 1 -0.40485222 0 0.28175376 1.0862575 1461.3309
|
||||
16000 1 -0.38136304 0 0.30524295 1.0094705 1460.0656
|
||||
17000 1 -0.37412919 0 0.3124768 0.99444621 1458.5668
|
||||
18000 1 -0.36780296 0 0.31880302 0.99102309 1454.7293
|
||||
19000 1 -0.36676642 0 0.31983956 0.98342341 1456.8015
|
||||
20000 1 -0.39037633 0 0.29622965 1.0065285 1458.0052
|
||||
21000 1 -0.37528404 0 0.31132195 0.93202146 1457.1218
|
||||
22000 1 -0.40600625 0 0.28059973 1.0458453 1457.5121
|
||||
23000 1 -0.37632791 0 0.31027808 0.91482419 1461.225
|
||||
24000 1 -0.37066269 0 0.31594329 0.97118976 1456.6596
|
||||
25000 1 -0.39711429 0 0.28949169 0.99340063 1456.4638
|
||||
Loop time of 1.66447 on 4 procs for 25000 steps with 769 atoms
|
||||
|
||||
Pair time (%) = 0.208482 (12.5254)
|
||||
Neigh time (%) = 0.049763 (2.98972)
|
||||
Comm time (%) = 0.39949 (24.001)
|
||||
Outpt time (%) = 0.211825 (12.7263)
|
||||
Other time (%) = 0.794913 (47.7576)
|
||||
|
||||
Nlocal: 192.25 ave 234 max 156 min
|
||||
Histogram: 1 1 0 0 0 0 0 1 0 1
|
||||
Nghost: 42 ave 50 max 38 min
|
||||
Histogram: 2 0 1 0 0 0 0 0 0 1
|
||||
Neighs: 405 ave 561 max 281 min
|
||||
Histogram: 2 0 0 0 0 0 0 1 0 1
|
||||
|
||||
Total # of neighbors = 1620
|
||||
Ave neighs/atom = 2.10663
|
||||
Neighbor list builds = 1629
|
||||
Dangerous builds = 1
|
|
@ -1,158 +0,0 @@
|
|||
LAMMPS (10 Sep 2010)
|
||||
# Solvated 5-mer peptide
|
||||
|
||||
units real
|
||||
atom_style full
|
||||
|
||||
pair_style lj/charmm/coul/long 8.0 10.0 10.0
|
||||
bond_style harmonic
|
||||
angle_style charmm
|
||||
dihedral_style charmm
|
||||
improper_style harmonic
|
||||
kspace_style pppm 0.0001
|
||||
|
||||
read_data data.peptide
|
||||
3 = max bonds/atom
|
||||
6 = max angles/atom
|
||||
14 = max dihedrals/atom
|
||||
1 = max impropers/atom
|
||||
orthogonal box = (36.8402 41.0137 29.7681) to (64.2116 68.3851 57.1395)
|
||||
1 by 1 by 1 processor grid
|
||||
2004 atoms
|
||||
2004 velocities
|
||||
1365 bonds
|
||||
786 angles
|
||||
207 dihedrals
|
||||
12 impropers
|
||||
4 = max # of 1-2 neighbors
|
||||
7 = max # of 1-3 neighbors
|
||||
14 = max # of 1-4 neighbors
|
||||
18 = max # of special neighbors
|
||||
|
||||
neighbor 2.0 bin
|
||||
neigh_modify delay 5
|
||||
|
||||
timestep 2.0
|
||||
|
||||
thermo_style multi
|
||||
thermo 50
|
||||
|
||||
fix 1 all nvt temp 275.0 275.0 100.0 tchain 1
|
||||
fix 2 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31
|
||||
19 = # of size 2 clusters
|
||||
6 = # of size 3 clusters
|
||||
3 = # of size 4 clusters
|
||||
640 = # of frozen angles
|
||||
|
||||
group peptide type <= 12
|
||||
84 atoms in group peptide
|
||||
dump 1 peptide atom 10 dump.peptide
|
||||
|
||||
compute bnd all property/local btype batom1 batom2
|
||||
dump 2 peptide local 300 dump.bond index c_bnd[1] c_bnd[2] c_bnd[3]
|
||||
|
||||
run 300
|
||||
PPPM initialization ...
|
||||
G vector = 0.268721
|
||||
grid = 15 15 15
|
||||
stencil order = 5
|
||||
RMS precision = 4.86052e-05
|
||||
brick FFT buffer size/proc = 10648 3375 5808
|
||||
SHAKE stats (type/ave/delta) on step 0
|
||||
4 1.111 1.44264e-05
|
||||
6 0.996998 7.26967e-06
|
||||
8 1.08 1.32536e-05
|
||||
10 1.111 1.22749e-05
|
||||
12 1.08 1.11767e-05
|
||||
14 0.96 0
|
||||
18 0.957206 4.37979e-05
|
||||
31 104.519 0.00396029
|
||||
Memory usage per processor = 19.6255 Mbytes
|
||||
---------------- Step 0 ----- CPU = 0.0000 (sec) ----------------
|
||||
TotEng = -5237.4579 KinEng = 1134.9186 Temp = 282.1005
|
||||
PotEng = -6372.3765 E_bond = 16.5572 E_angle = 36.3726
|
||||
E_dihed = 15.5190 E_impro = 1.9426 E_vdwl = 692.8945
|
||||
E_coul = 26771.8055 E_long = -33907.4679 Press = -845.4762
|
||||
---------------- Step 50 ----- CPU = 1.7281 (sec) ----------------
|
||||
TotEng = -5247.5491 KinEng = 1132.4011 Temp = 281.4748
|
||||
PotEng = -6379.9502 E_bond = 12.2118 E_angle = 31.7365
|
||||
E_dihed = 18.8145 E_impro = 2.3612 E_vdwl = 658.1770
|
||||
E_coul = 26803.9897 E_long = -33907.2410 Press = -1331.7985
|
||||
SHAKE stats (type/ave/delta) on step 100
|
||||
4 1.111 7.80799e-07
|
||||
6 0.997 1.06209e-06
|
||||
8 1.08 6.20484e-07
|
||||
10 1.111 6.23444e-07
|
||||
12 1.08 2.68063e-07
|
||||
14 0.96 0
|
||||
18 0.957201 5.38017e-06
|
||||
31 104.52 0.000502314
|
||||
---------------- Step 100 ----- CPU = 3.4571 (sec) ----------------
|
||||
TotEng = -5257.9973 KinEng = 1078.0555 Temp = 267.9664
|
||||
PotEng = -6336.0528 E_bond = 14.4828 E_angle = 43.4429
|
||||
E_dihed = 15.2569 E_impro = 2.3160 E_vdwl = 708.3266
|
||||
E_coul = 26786.2248 E_long = -33906.1028 Press = -648.6626
|
||||
---------------- Step 150 ----- CPU = 5.2286 (sec) ----------------
|
||||
TotEng = -5287.2845 KinEng = 1098.6039 Temp = 273.0740
|
||||
PotEng = -6385.8884 E_bond = 17.4924 E_angle = 32.8593
|
||||
E_dihed = 15.1623 E_impro = 1.6522 E_vdwl = 736.9685
|
||||
E_coul = 26716.7990 E_long = -33906.8220 Press = -333.1912
|
||||
SHAKE stats (type/ave/delta) on step 200
|
||||
4 1.111 2.18836e-07
|
||||
6 0.997 1.50836e-07
|
||||
8 1.08 6.58288e-08
|
||||
10 1.111 5.55388e-07
|
||||
12 1.08 1.99221e-07
|
||||
14 0.96 0
|
||||
18 0.957201 3.59665e-06
|
||||
31 104.52 0.000388185
|
||||
---------------- Step 200 ----- CPU = 6.9347 (sec) ----------------
|
||||
TotEng = -5308.4531 KinEng = 1100.5081 Temp = 273.5473
|
||||
PotEng = -6408.9612 E_bond = 18.2714 E_angle = 33.3035
|
||||
E_dihed = 16.8150 E_impro = 2.6054 E_vdwl = 686.3253
|
||||
E_coul = 26735.6523 E_long = -33901.9341 Press = -1470.4125
|
||||
---------------- Step 250 ----- CPU = 8.7214 (sec) ----------------
|
||||
TotEng = -5294.1792 KinEng = 1071.1639 Temp = 266.2534
|
||||
PotEng = -6365.3431 E_bond = 14.2022 E_angle = 39.1951
|
||||
E_dihed = 19.4554 E_impro = 3.1386 E_vdwl = 753.5442
|
||||
E_coul = 26713.3849 E_long = -33908.2636 Press = -188.7523
|
||||
SHAKE stats (type/ave/delta) on step 300
|
||||
4 1.111 3.78179e-06
|
||||
6 0.997001 3.49519e-06
|
||||
8 1.08 2.09282e-06
|
||||
10 1.111 5.64213e-06
|
||||
12 1.08 2.10337e-06
|
||||
14 0.96 0
|
||||
18 0.957202 7.67605e-06
|
||||
31 104.52 0.000806296
|
||||
---------------- Step 300 ----- CPU = 10.5074 (sec) ----------------
|
||||
TotEng = -5251.4367 KinEng = 1123.6271 Temp = 279.2938
|
||||
PotEng = -6375.0637 E_bond = 14.2250 E_angle = 38.4733
|
||||
E_dihed = 18.1306 E_impro = 2.3699 E_vdwl = 715.4580
|
||||
E_coul = 26744.9478 E_long = -33908.6682 Press = -469.4705
|
||||
Loop time of 10.5074 on 1 procs for 300 steps with 2004 atoms
|
||||
|
||||
Pair time (%) = 8.09483 (77.0391)
|
||||
Bond time (%) = 0.0333912 (0.317787)
|
||||
Kspce time (%) = 1.22243 (11.6339)
|
||||
Neigh time (%) = 0.947993 (9.02212)
|
||||
Comm time (%) = 0.0614872 (0.585178)
|
||||
Outpt time (%) = 0.00946116 (0.0900426)
|
||||
Other time (%) = 0.137843 (1.31186)
|
||||
|
||||
FFT time (% of Kspce) = 0.137887 (11.2798)
|
||||
FFT Gflps 3d (1d only) = 1.19311 1.83273
|
||||
|
||||
Nlocal: 2004 ave 2004 max 2004 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 11181 ave 11181 max 11181 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 708037 ave 708037 max 708037 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 708037
|
||||
Ave neighs/atom = 353.312
|
||||
Ave special neighs/atom = 2.34032
|
||||
Neighbor list builds = 26
|
||||
Dangerous builds = 0
|
||||
|
|
@ -1,158 +0,0 @@
|
|||
LAMMPS (10 Sep 2010)
|
||||
# Solvated 5-mer peptide
|
||||
|
||||
units real
|
||||
atom_style full
|
||||
|
||||
pair_style lj/charmm/coul/long 8.0 10.0 10.0
|
||||
bond_style harmonic
|
||||
angle_style charmm
|
||||
dihedral_style charmm
|
||||
improper_style harmonic
|
||||
kspace_style pppm 0.0001
|
||||
|
||||
read_data data.peptide
|
||||
3 = max bonds/atom
|
||||
6 = max angles/atom
|
||||
14 = max dihedrals/atom
|
||||
1 = max impropers/atom
|
||||
orthogonal box = (36.8402 41.0137 29.7681) to (64.2116 68.3851 57.1395)
|
||||
1 by 2 by 2 processor grid
|
||||
2004 atoms
|
||||
2004 velocities
|
||||
1365 bonds
|
||||
786 angles
|
||||
207 dihedrals
|
||||
12 impropers
|
||||
4 = max # of 1-2 neighbors
|
||||
7 = max # of 1-3 neighbors
|
||||
14 = max # of 1-4 neighbors
|
||||
18 = max # of special neighbors
|
||||
|
||||
neighbor 2.0 bin
|
||||
neigh_modify delay 5
|
||||
|
||||
timestep 2.0
|
||||
|
||||
thermo_style multi
|
||||
thermo 50
|
||||
|
||||
fix 1 all nvt temp 275.0 275.0 100.0 tchain 1
|
||||
fix 2 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31
|
||||
19 = # of size 2 clusters
|
||||
6 = # of size 3 clusters
|
||||
3 = # of size 4 clusters
|
||||
640 = # of frozen angles
|
||||
|
||||
group peptide type <= 12
|
||||
84 atoms in group peptide
|
||||
dump 1 peptide atom 10 dump.peptide
|
||||
|
||||
compute bnd all property/local btype batom1 batom2
|
||||
dump 2 peptide local 300 dump.bond index c_bnd[1] c_bnd[2] c_bnd[3]
|
||||
|
||||
run 300
|
||||
PPPM initialization ...
|
||||
G vector = 0.268721
|
||||
grid = 15 15 15
|
||||
stencil order = 5
|
||||
RMS precision = 4.86052e-05
|
||||
brick FFT buffer size/proc = 4312 960 3696
|
||||
SHAKE stats (type/ave/delta) on step 0
|
||||
4 1.111 1.44264e-05
|
||||
6 0.996998 7.26967e-06
|
||||
8 1.08 1.32536e-05
|
||||
10 1.111 1.22749e-05
|
||||
12 1.08 1.11767e-05
|
||||
14 0.96 0
|
||||
18 0.957206 4.37979e-05
|
||||
31 104.519 0.00396029
|
||||
Memory usage per processor = 8.90402 Mbytes
|
||||
---------------- Step 0 ----- CPU = 0.0000 (sec) ----------------
|
||||
TotEng = -5237.4579 KinEng = 1134.9186 Temp = 282.1005
|
||||
PotEng = -6372.3765 E_bond = 16.5572 E_angle = 36.3726
|
||||
E_dihed = 15.5190 E_impro = 1.9426 E_vdwl = 692.8945
|
||||
E_coul = 26771.8055 E_long = -33907.4679 Press = -845.4762
|
||||
---------------- Step 50 ----- CPU = 0.5064 (sec) ----------------
|
||||
TotEng = -5247.5491 KinEng = 1132.4011 Temp = 281.4748
|
||||
PotEng = -6379.9502 E_bond = 12.2118 E_angle = 31.7365
|
||||
E_dihed = 18.8145 E_impro = 2.3612 E_vdwl = 658.1770
|
||||
E_coul = 26803.9897 E_long = -33907.2410 Press = -1331.7985
|
||||
SHAKE stats (type/ave/delta) on step 100
|
||||
4 1.111 7.80799e-07
|
||||
6 0.997 1.06209e-06
|
||||
8 1.08 6.20484e-07
|
||||
10 1.111 6.23444e-07
|
||||
12 1.08 2.68063e-07
|
||||
14 0.96 0
|
||||
18 0.957201 5.38017e-06
|
||||
31 104.52 0.000502314
|
||||
---------------- Step 100 ----- CPU = 1.0130 (sec) ----------------
|
||||
TotEng = -5257.9973 KinEng = 1078.0555 Temp = 267.9664
|
||||
PotEng = -6336.0528 E_bond = 14.4828 E_angle = 43.4429
|
||||
E_dihed = 15.2569 E_impro = 2.3160 E_vdwl = 708.3266
|
||||
E_coul = 26786.2248 E_long = -33906.1028 Press = -648.6626
|
||||
---------------- Step 150 ----- CPU = 1.5303 (sec) ----------------
|
||||
TotEng = -5287.2844 KinEng = 1098.6039 Temp = 273.0740
|
||||
PotEng = -6385.8883 E_bond = 17.4924 E_angle = 32.8593
|
||||
E_dihed = 15.1623 E_impro = 1.6522 E_vdwl = 736.9685
|
||||
E_coul = 26716.7990 E_long = -33906.8220 Press = -333.1910
|
||||
SHAKE stats (type/ave/delta) on step 200
|
||||
4 1.111 2.18836e-07
|
||||
6 0.997 1.50835e-07
|
||||
8 1.08 6.58286e-08
|
||||
10 1.111 5.55388e-07
|
||||
12 1.08 1.99221e-07
|
||||
14 0.96 0
|
||||
18 0.957201 3.59665e-06
|
||||
31 104.52 0.000388185
|
||||
---------------- Step 200 ----- CPU = 2.0346 (sec) ----------------
|
||||
TotEng = -5308.4533 KinEng = 1100.5081 Temp = 273.5473
|
||||
PotEng = -6408.9613 E_bond = 18.2714 E_angle = 33.3035
|
||||
E_dihed = 16.8150 E_impro = 2.6054 E_vdwl = 686.3253
|
||||
E_coul = 26735.6522 E_long = -33901.9341 Press = -1470.4128
|
||||
---------------- Step 250 ----- CPU = 2.5585 (sec) ----------------
|
||||
TotEng = -5294.1793 KinEng = 1071.1639 Temp = 266.2534
|
||||
PotEng = -6365.3432 E_bond = 14.2022 E_angle = 39.1951
|
||||
E_dihed = 19.4554 E_impro = 3.1386 E_vdwl = 753.5442
|
||||
E_coul = 26713.3849 E_long = -33908.2636 Press = -188.7520
|
||||
SHAKE stats (type/ave/delta) on step 300
|
||||
4 1.111 3.78179e-06
|
||||
6 0.997001 3.49518e-06
|
||||
8 1.08 2.09281e-06
|
||||
10 1.111 5.64213e-06
|
||||
12 1.08 2.10337e-06
|
||||
14 0.96 0
|
||||
18 0.957202 7.67601e-06
|
||||
31 104.52 0.000806295
|
||||
---------------- Step 300 ----- CPU = 3.0867 (sec) ----------------
|
||||
TotEng = -5251.4367 KinEng = 1123.6267 Temp = 279.2938
|
||||
PotEng = -6375.0634 E_bond = 14.2250 E_angle = 38.4733
|
||||
E_dihed = 18.1306 E_impro = 2.3699 E_vdwl = 715.4580
|
||||
E_coul = 26744.9481 E_long = -33908.6682 Press = -469.4697
|
||||
Loop time of 3.0868 on 4 procs for 300 steps with 2004 atoms
|
||||
|
||||
Pair time (%) = 1.9579 (63.4281)
|
||||
Bond time (%) = 0.00858217 (0.278028)
|
||||
Kspce time (%) = 0.511241 (16.5622)
|
||||
Neigh time (%) = 0.225836 (7.31619)
|
||||
Comm time (%) = 0.223754 (7.24873)
|
||||
Outpt time (%) = 0.00822645 (0.266504)
|
||||
Other time (%) = 0.151261 (4.90025)
|
||||
|
||||
FFT time (% of Kspce) = 0.0808918 (15.8226)
|
||||
FFT Gflps 3d (1d only) = 2.03375 6.47452
|
||||
|
||||
Nlocal: 501 ave 508 max 490 min
|
||||
Histogram: 1 0 0 0 0 0 1 1 0 1
|
||||
Nghost: 6586.25 ave 6628 max 6548 min
|
||||
Histogram: 1 0 1 0 0 0 1 0 0 1
|
||||
Neighs: 177009 ave 180567 max 170213 min
|
||||
Histogram: 1 0 0 0 0 0 0 1 1 1
|
||||
|
||||
Total # of neighbors = 708037
|
||||
Ave neighs/atom = 353.312
|
||||
Ave special neighs/atom = 2.34032
|
||||
Neighbor list builds = 26
|
||||
Dangerous builds = 0
|
||||
|
|
@ -1,81 +0,0 @@
|
|||
LAMMPS (10 Sep 2010)
|
||||
# small Peridynamic cylinder hit by projectile
|
||||
|
||||
units si
|
||||
boundary s s s
|
||||
atom_style peri
|
||||
atom_modify map array
|
||||
neighbor 0.0010 bin
|
||||
|
||||
# small target
|
||||
|
||||
lattice sc 0.0005
|
||||
Lattice spacing in x,y,z = 0.0005 0.0005 0.0005
|
||||
region target cylinder y 0.0 0.0 0.0050 -0.0050 0.0 units box
|
||||
create_box 1 target
|
||||
Created orthogonal box = (-0.005 -0.005 -0.005) to (0.005 0 0.005)
|
||||
1 by 1 by 1 processor grid
|
||||
create_atoms 1 region target
|
||||
Created 3487 atoms
|
||||
|
||||
pair_style peri/pmb
|
||||
pair_coeff * * 1.6863e22 0.0015001 0.0005 0.25
|
||||
set group all density 2200
|
||||
3487 settings made for density
|
||||
set group all volume 1.25e-10
|
||||
3487 settings made for volume
|
||||
velocity all set 0.0 0.0 0.0 sum no units box
|
||||
fix 1 all nve
|
||||
|
||||
# spherical indenter to shatter target
|
||||
|
||||
variable y0 equal 0.00155
|
||||
variable vy equal -100
|
||||
variable y equal "v_y0 + step*dt*v_vy"
|
||||
|
||||
fix 2 all indent 1e17 sphere 0.0000 v_y 0.0000 0.0015 units box
|
||||
|
||||
compute 1 all damage/atom
|
||||
timestep 1.0e-7
|
||||
thermo 100
|
||||
|
||||
dump 1 all custom 100 dump.peri id type x y z c_1
|
||||
|
||||
run 1000
|
||||
Peridynamic bonds:
|
||||
total # of bonds = 335966
|
||||
bonds/atom = 96.3482
|
||||
Memory usage per processor = 24.1911 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
0 0 0 0 0 0 5.41008e-07
|
||||
100 1.7890585e+24 552721.8 0 681881.47 5.9057929e+14 5.41008e-07
|
||||
200 1.3549879e+27 3097027.6 0 1.0091931e+08 3.8202532e+14 5.9404973e-07
|
||||
300 3.3009625e+27 6331254.8 0 2.4464163e+08 -1.552503e+15 8.6166616e-07
|
||||
400 3.815184e+27 6225081.7 0 2.8165928e+08 -1.49454e+15 1.0705801e-06
|
||||
500 4.2580877e+27 20212686 0 3.2762196e+08 -6.1343833e+14 1.3323008e-06
|
||||
600 5.5126512e+27 30861342 0 4.2884284e+08 8.9342863e+14 1.6138199e-06
|
||||
700 1.1807414e+28 23119941 0 8.7554687e+08 6.2323168e+14 2.0255833e-06
|
||||
800 1.2424839e+28 2407361.6 0 8.994088e+08 1.4692968e+14 2.6348959e-06
|
||||
900 1.2358395e+28 4532520.7 0 8.9673706e+08 3.7208874e+13 3.2593627e-06
|
||||
1000 1.2341057e+28 3219947.1 0 8.9417281e+08 1.9021413e+14 3.8882369e-06
|
||||
Loop time of 64.5804 on 1 procs for 1000 steps with 3487 atoms
|
||||
|
||||
Pair time (%) = 63.3666 (98.1205)
|
||||
Neigh time (%) = 0.822102 (1.27299)
|
||||
Comm time (%) = 0.00342178 (0.00529849)
|
||||
Outpt time (%) = 0.107142 (0.165905)
|
||||
Other time (%) = 0.281146 (0.435343)
|
||||
|
||||
Nlocal: 3487 ave 3487 max 3487 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 0 ave 0 max 0 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 567140 ave 567140 max 567140 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
FullNghs: 1.20908e+06 ave 1.20908e+06 max 1.20908e+06 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 1209076
|
||||
Ave neighs/atom = 346.738
|
||||
Neighbor list builds = 46
|
||||
Dangerous builds = 0
|
|
@ -1,81 +0,0 @@
|
|||
LAMMPS (10 Sep 2010)
|
||||
# small Peridynamic cylinder hit by projectile
|
||||
|
||||
units si
|
||||
boundary s s s
|
||||
atom_style peri
|
||||
atom_modify map array
|
||||
neighbor 0.0010 bin
|
||||
|
||||
# small target
|
||||
|
||||
lattice sc 0.0005
|
||||
Lattice spacing in x,y,z = 0.0005 0.0005 0.0005
|
||||
region target cylinder y 0.0 0.0 0.0050 -0.0050 0.0 units box
|
||||
create_box 1 target
|
||||
Created orthogonal box = (-0.005 -0.005 -0.005) to (0.005 0 0.005)
|
||||
2 by 1 by 2 processor grid
|
||||
create_atoms 1 region target
|
||||
Created 3487 atoms
|
||||
|
||||
pair_style peri/pmb
|
||||
pair_coeff * * 1.6863e22 0.0015001 0.0005 0.25
|
||||
set group all density 2200
|
||||
3487 settings made for density
|
||||
set group all volume 1.25e-10
|
||||
3487 settings made for volume
|
||||
velocity all set 0.0 0.0 0.0 sum no units box
|
||||
fix 1 all nve
|
||||
|
||||
# spherical indenter to shatter target
|
||||
|
||||
variable y0 equal 0.00155
|
||||
variable vy equal -100
|
||||
variable y equal "v_y0 + step*dt*v_vy"
|
||||
|
||||
fix 2 all indent 1e17 sphere 0.0000 v_y 0.0000 0.0015 units box
|
||||
|
||||
compute 1 all damage/atom
|
||||
timestep 1.0e-7
|
||||
thermo 100
|
||||
|
||||
dump 1 all custom 100 dump.peri id type x y z c_1
|
||||
|
||||
run 1000
|
||||
Peridynamic bonds:
|
||||
total # of bonds = 335966
|
||||
bonds/atom = 96.3482
|
||||
Memory usage per processor = 18.5781 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
0 0 0 0 0 0 5.41008e-07
|
||||
100 1.7890585e+24 552721.8 0 681881.47 5.9057929e+14 5.41008e-07
|
||||
200 1.3549879e+27 3097027.6 0 1.0091931e+08 3.8202532e+14 5.9404973e-07
|
||||
300 3.3009625e+27 6331254.8 0 2.4464163e+08 -1.552503e+15 8.6166616e-07
|
||||
400 3.815184e+27 6225081.7 0 2.8165928e+08 -1.49454e+15 1.0705801e-06
|
||||
500 4.2580877e+27 20212686 0 3.2762196e+08 -6.1343833e+14 1.3323008e-06
|
||||
600 5.5126512e+27 30861342 0 4.2884284e+08 8.9342863e+14 1.6138199e-06
|
||||
700 1.1807414e+28 23119941 0 8.7554687e+08 6.2323168e+14 2.0255833e-06
|
||||
800 1.2424839e+28 2407361.5 0 8.994088e+08 1.4692968e+14 2.6348959e-06
|
||||
900 1.2358395e+28 4532519.9 0 8.9673706e+08 3.7208852e+13 3.2593627e-06
|
||||
1000 1.2341057e+28 3219971.4 0 8.9417285e+08 1.902153e+14 3.8882369e-06
|
||||
Loop time of 17.7172 on 4 procs for 1000 steps with 3487 atoms
|
||||
|
||||
Pair time (%) = 15.3354 (86.5563)
|
||||
Neigh time (%) = 0.202009 (1.14018)
|
||||
Comm time (%) = 2.00736 (11.33)
|
||||
Outpt time (%) = 0.0965056 (0.544699)
|
||||
Other time (%) = 0.0759742 (0.428815)
|
||||
|
||||
Nlocal: 871.75 ave 923 max 823 min
|
||||
Histogram: 1 0 0 1 0 0 1 0 0 1
|
||||
Nghost: 1343.25 ave 1392 max 1292 min
|
||||
Histogram: 1 0 0 1 0 0 1 0 0 1
|
||||
Neighs: 141785 ave 171378 max 115621 min
|
||||
Histogram: 1 1 0 0 0 0 0 1 0 1
|
||||
FullNghs: 302269 ave 346070 max 260820 min
|
||||
Histogram: 1 0 0 0 2 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 1209076
|
||||
Ave neighs/atom = 346.738
|
||||
Neighbor list builds = 46
|
||||
Dangerous builds = 0
|
|
@ -1,140 +0,0 @@
|
|||
LAMMPS (10 Sep 2010)
|
||||
# Pour granular particles into chute container, then induce flow
|
||||
|
||||
atom_style granular
|
||||
boundary p p fm
|
||||
newton off
|
||||
communicate single vel yes
|
||||
|
||||
region reg block -10 10 -10 10 -0.5 16 units box
|
||||
create_box 1 reg
|
||||
Created orthogonal box = (-10 -10 -0.5) to (10 10 16)
|
||||
1 by 1 by 1 processor grid
|
||||
|
||||
neighbor 0.2 bin
|
||||
neigh_modify delay 0
|
||||
|
||||
# IMPORTANT NOTE: these values of stiffness (2000) and timestep (0.001)
|
||||
# are used in this example file to produce a quick simulation and movie.
|
||||
# More appropriate values for realistic simulations would be
|
||||
# k = 2.0e5 and dt = 0.0001, as in bench/in.chute.
|
||||
|
||||
pair_style gran/hooke/history 2000.0 NULL 50.0 NULL 0.5 0
|
||||
pair_coeff * *
|
||||
|
||||
timestep 0.001
|
||||
|
||||
fix 1 all nve/sphere
|
||||
fix 2 all gravity 1.0 spherical 0.0 -180.0
|
||||
fix zlower all wall/gran 2000.0 NULL 50.0 NULL 0.5 0 zplane 0.0 2000.0
|
||||
|
||||
region slab block -9.0 9.0 -9.0 9.0 10.0 15.0 units box
|
||||
fix ins all pour 3000 1 300719 vol 0.13 50 region slab
|
||||
Particle insertion: 402 every 3162 steps, 3000 by step 22135
|
||||
|
||||
compute 1 all erotate/sphere
|
||||
thermo_style custom step atoms ke c_1 vol
|
||||
thermo 1000
|
||||
thermo_modify lost ignore norm no
|
||||
compute_modify thermo_temp dynamic yes
|
||||
|
||||
dump id all atom 1000 dump.pour
|
||||
run 25000
|
||||
Memory usage per processor = 9.14886 Mbytes
|
||||
Step Atoms KinEng 1 Volume
|
||||
0 0 -0 0 6600
|
||||
1000 402 779.98578 0 6600
|
||||
2000 402 1424.4252 0 6600
|
||||
3000 402 1425.0863 12.9927 6600
|
||||
4000 804 1724.8532 47.325647 6600
|
||||
5000 804 1598.6681 64.779741 6600
|
||||
6000 804 1364.8231 61.75911 6600
|
||||
7000 1206 1519.7287 69.028648 6600
|
||||
8000 1206 1409.6162 62.604955 6600
|
||||
9000 1206 1243.5289 52.989305 6600
|
||||
10000 1608 1403.0711 56.9465 6600
|
||||
11000 1608 1225.8111 52.938639 6600
|
||||
12000 1608 1180.1935 40.544973 6600
|
||||
13000 2010 1328.8958 49.216222 6600
|
||||
14000 2010 1178.4104 44.431482 6600
|
||||
15000 2010 998.18775 45.388975 6600
|
||||
16000 2412 1050.7228 44.704814 6600
|
||||
17000 2412 1025.5915 40.030825 6600
|
||||
18000 2412 919.51551 36.650545 6600
|
||||
19000 2814 1006.5829 41.592546 6600
|
||||
20000 2814 964.34863 40.248622 6600
|
||||
21000 2814 755.00069 47.423444 6600
|
||||
22000 2814 516.03089 37.374261 6600
|
||||
23000 3000 412.07349 38.529474 6600
|
||||
24000 3000 352.98971 25.413823 6600
|
||||
25000 3000 224.4892 26.293648 6600
|
||||
Loop time of 16.408 on 1 procs for 25000 steps with 3000 atoms
|
||||
|
||||
Pair time (%) = 10.0184 (61.0578)
|
||||
Neigh time (%) = 1.56245 (9.52248)
|
||||
Comm time (%) = 0.336968 (2.05368)
|
||||
Outpt time (%) = 0.07234 (0.440882)
|
||||
Other time (%) = 4.41788 (26.9251)
|
||||
|
||||
Nlocal: 3000 ave 3000 max 3000 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 675 ave 675 max 675 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 13593 ave 13593 max 13593 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 13593
|
||||
Ave neighs/atom = 4.531
|
||||
Neighbor list builds = 1154
|
||||
Dangerous builds = 0
|
||||
|
||||
unfix ins
|
||||
fix 2 all gravity 1.0 chute 26.0
|
||||
run 25000
|
||||
Memory usage per processor = 9.91094 Mbytes
|
||||
Step Atoms KinEng 1 Volume
|
||||
25000 3000 224.4892 26.293648 6600
|
||||
26000 3000 109.35155 19.099437 6600
|
||||
27000 3000 106.58675 12.27262 6600
|
||||
28000 3000 183.89427 10.880842 6600
|
||||
29000 3000 292.94648 11.873629 6600
|
||||
30000 3000 464.71914 16.448049 6600
|
||||
31000 3000 686.57043 21.625578 6600
|
||||
32000 3000 928.71115 29.23142 6600
|
||||
33000 3000 1306.1411 35.231678 6600
|
||||
34000 3000 1749.5669 40.390136 6600
|
||||
35000 3000 2276.5984 52.718937 6600
|
||||
36000 3000 2903.9133 59.451797 6600
|
||||
37000 3000 3546.0796 61.447694 6600
|
||||
38000 3000 4236.2302 80.403853 6600
|
||||
39000 3000 5094.5896 91.929565 6600
|
||||
40000 3000 5945.8279 104.35396 6600
|
||||
41000 3000 6966.1795 111.16923 6600
|
||||
42000 3000 8070.0072 125.57778 6600
|
||||
43000 3000 9283.327 145.20852 6600
|
||||
44000 3000 10603.168 165.13356 6600
|
||||
45000 3000 11844.495 162.80115 6600
|
||||
46000 3000 13223.004 179.54672 6600
|
||||
47000 3000 14640.883 189.5725 6600
|
||||
48000 3000 16191.178 222.62089 6600
|
||||
49000 3000 17788.584 221.35968 6600
|
||||
50000 3000 19393.123 255.33084 6600
|
||||
Loop time of 32.0951 on 1 procs for 25000 steps with 3000 atoms
|
||||
|
||||
Pair time (%) = 21.8718 (68.1469)
|
||||
Neigh time (%) = 2.30993 (7.19712)
|
||||
Comm time (%) = 0.717816 (2.23653)
|
||||
Outpt time (%) = 0.118026 (0.36774)
|
||||
Other time (%) = 7.07752 (22.0517)
|
||||
|
||||
Nlocal: 3000 ave 3000 max 3000 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 763 ave 763 max 763 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 14168 ave 14168 max 14168 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 14168
|
||||
Ave neighs/atom = 4.72267
|
||||
Neighbor list builds = 807
|
||||
Dangerous builds = 0
|
|
@ -1,140 +0,0 @@
|
|||
LAMMPS (10 Sep 2010)
|
||||
# Pour granular particles into chute container, then induce flow
|
||||
|
||||
atom_style granular
|
||||
boundary p p fm
|
||||
newton off
|
||||
communicate single vel yes
|
||||
|
||||
region reg block -10 10 -10 10 -0.5 16 units box
|
||||
create_box 1 reg
|
||||
Created orthogonal box = (-10 -10 -0.5) to (10 10 16)
|
||||
2 by 2 by 1 processor grid
|
||||
|
||||
neighbor 0.2 bin
|
||||
neigh_modify delay 0
|
||||
|
||||
# IMPORTANT NOTE: these values of stiffness (2000) and timestep (0.001)
|
||||
# are used in this example file to produce a quick simulation and movie.
|
||||
# More appropriate values for realistic simulations would be
|
||||
# k = 2.0e5 and dt = 0.0001, as in bench/in.chute.
|
||||
|
||||
pair_style gran/hooke/history 2000.0 NULL 50.0 NULL 0.5 0
|
||||
pair_coeff * *
|
||||
|
||||
timestep 0.001
|
||||
|
||||
fix 1 all nve/sphere
|
||||
fix 2 all gravity 1.0 spherical 0.0 -180.0
|
||||
fix zlower all wall/gran 2000.0 NULL 50.0 NULL 0.5 0 zplane 0.0 2000.0
|
||||
|
||||
region slab block -9.0 9.0 -9.0 9.0 10.0 15.0 units box
|
||||
fix ins all pour 3000 1 300719 vol 0.13 50 region slab
|
||||
Particle insertion: 402 every 3162 steps, 3000 by step 22135
|
||||
|
||||
compute 1 all erotate/sphere
|
||||
thermo_style custom step atoms ke c_1 vol
|
||||
thermo 1000
|
||||
thermo_modify lost ignore norm no
|
||||
compute_modify thermo_temp dynamic yes
|
||||
|
||||
dump id all atom 1000 dump.pour
|
||||
run 25000
|
||||
Memory usage per processor = 9.02398 Mbytes
|
||||
Step Atoms KinEng 1 Volume
|
||||
0 0 -0 0 6600
|
||||
1000 402 779.98578 0 6600
|
||||
2000 402 1424.4252 0 6600
|
||||
3000 402 1425.0863 12.9927 6600
|
||||
4000 804 1724.8627 47.36161 6600
|
||||
5000 804 1599.9516 63.808734 6600
|
||||
6000 804 1359.1774 63.495338 6600
|
||||
7000 1206 1532.7896 68.602762 6600
|
||||
8000 1206 1403.019 62.696462 6600
|
||||
9000 1206 1246.5766 52.235655 6600
|
||||
10000 1608 1384.2206 51.017669 6600
|
||||
11000 1608 1247.6415 50.760042 6600
|
||||
12000 1608 1195.7464 41.478899 6600
|
||||
13000 2010 1319.9158 53.65564 6600
|
||||
14000 2010 1195.3567 44.039046 6600
|
||||
15000 2010 978.10764 39.976633 6600
|
||||
16000 2412 1050.2028 45.306777 6600
|
||||
17000 2412 1042.2556 39.814723 6600
|
||||
18000 2412 894.58742 40.161025 6600
|
||||
19000 2814 1009.3277 35.382235 6600
|
||||
20000 2814 959.77476 43.212143 6600
|
||||
21000 2814 757.47849 39.534175 6600
|
||||
22000 2814 516.06689 40.398841 6600
|
||||
23000 3000 425.8695 34.108574 6600
|
||||
24000 3000 364.2896 21.08092 6600
|
||||
25000 3000 233.88996 22.425122 6600
|
||||
Loop time of 5.38699 on 4 procs for 25000 steps with 3000 atoms
|
||||
|
||||
Pair time (%) = 2.60355 (48.3304)
|
||||
Neigh time (%) = 0.395972 (7.35052)
|
||||
Comm time (%) = 0.990684 (18.3903)
|
||||
Outpt time (%) = 0.0757183 (1.40558)
|
||||
Other time (%) = 1.32106 (24.5232)
|
||||
|
||||
Nlocal: 750 ave 756 max 739 min
|
||||
Histogram: 1 0 0 0 0 1 0 0 0 2
|
||||
Nghost: 393.25 ave 396 max 391 min
|
||||
Histogram: 1 0 1 0 0 0 1 0 0 1
|
||||
Neighs: 3579.5 ave 3599 max 3555 min
|
||||
Histogram: 1 0 0 1 0 0 0 0 1 1
|
||||
|
||||
Total # of neighbors = 14318
|
||||
Ave neighs/atom = 4.77267
|
||||
Neighbor list builds = 1152
|
||||
Dangerous builds = 0
|
||||
|
||||
unfix ins
|
||||
fix 2 all gravity 1.0 chute 26.0
|
||||
run 25000
|
||||
Memory usage per processor = 9.68015 Mbytes
|
||||
Step Atoms KinEng 1 Volume
|
||||
25000 3000 233.88996 22.425122 6600
|
||||
26000 3000 94.802134 17.549122 6600
|
||||
27000 3000 84.658562 11.506407 6600
|
||||
28000 3000 149.0234 10.886705 6600
|
||||
29000 3000 243.83101 12.132532 6600
|
||||
30000 3000 381.15166 15.317159 6600
|
||||
31000 3000 587.71932 21.367984 6600
|
||||
32000 3000 826.0934 26.605551 6600
|
||||
33000 3000 1140.3342 31.96551 6600
|
||||
34000 3000 1505.7889 37.710536 6600
|
||||
35000 3000 1960.1845 45.237554 6600
|
||||
36000 3000 2472.9089 53.069981 6600
|
||||
37000 3000 3112.7739 62.581623 6600
|
||||
38000 3000 3734.7804 67.445495 6600
|
||||
39000 3000 4500.8872 84.18578 6600
|
||||
40000 3000 5355.3316 93.151633 6600
|
||||
41000 3000 6255.1324 108.97752 6600
|
||||
42000 3000 7324.1987 117.58036 6600
|
||||
43000 3000 8367.5898 121.51706 6600
|
||||
44000 3000 9496.1313 142.43277 6600
|
||||
45000 3000 10606.37 154.24175 6600
|
||||
46000 3000 11882.466 176.47919 6600
|
||||
47000 3000 13234.56 183.71094 6600
|
||||
48000 3000 14627.514 184.71949 6600
|
||||
49000 3000 16011.412 206.20932 6600
|
||||
50000 3000 17388.366 220.15287 6600
|
||||
Loop time of 10.3308 on 4 procs for 25000 steps with 3000 atoms
|
||||
|
||||
Pair time (%) = 5.72441 (55.4112)
|
||||
Neigh time (%) = 0.569629 (5.5139)
|
||||
Comm time (%) = 1.72206 (16.6692)
|
||||
Outpt time (%) = 0.145276 (1.40625)
|
||||
Other time (%) = 2.1694 (20.9994)
|
||||
|
||||
Nlocal: 750 ave 763 max 736 min
|
||||
Histogram: 1 0 0 0 1 0 1 0 0 1
|
||||
Nghost: 398.5 ave 403 max 392 min
|
||||
Histogram: 1 0 0 0 0 0 1 1 0 1
|
||||
Neighs: 3670 ave 3803 max 3551 min
|
||||
Histogram: 1 0 0 1 0 1 0 0 0 1
|
||||
|
||||
Total # of neighbors = 14680
|
||||
Ave neighs/atom = 4.89333
|
||||
Neighbor list builds = 784
|
||||
Dangerous builds = 0
|
|
@ -1,93 +0,0 @@
|
|||
LAMMPS (10 Sep 2010)
|
||||
# Pour 2d granular particles into container
|
||||
|
||||
dimension 2
|
||||
atom_style granular
|
||||
boundary f fm p
|
||||
newton off
|
||||
communicate single vel yes
|
||||
|
||||
region reg block 0 100 0 50 -0.5 0.5 units box
|
||||
create_box 1 reg
|
||||
Created orthogonal box = (0 0 -0.5) to (100 50 0.5)
|
||||
1 by 1 by 1 processor grid
|
||||
|
||||
neighbor 0.2 bin
|
||||
neigh_modify delay 0
|
||||
|
||||
# IMPORTANT NOTE: these values of stiffness (4000) and timestep (0.001)
|
||||
# are used in this example file to produce a quick simulation and movie.
|
||||
# More appropriate values for realistic simulations would be
|
||||
# k = 4.0e5 and dt = 0.0001, as in bench/in.chute (if it were Hertzian).
|
||||
|
||||
pair_style gran/hertz/history 4000.0 NULL 100.0 NULL 0.5 0
|
||||
pair_coeff * *
|
||||
|
||||
timestep 0.001
|
||||
|
||||
fix 1 all nve/sphere
|
||||
fix 2 all gravity 1.0 spherical 0.0 -180.0
|
||||
fix xwalls all wall/gran 4000.0 NULL 100.0 NULL 0 1 xplane 0 100
|
||||
fix ywalls all wall/gran 4000.0 NULL 100.0 NULL 0 1 yplane 0 NULL
|
||||
|
||||
region slab block 1.0 99.0 30 34.5 -0.5 0.5 units box
|
||||
fix ins all pour 1000 1 4767548 vol 0.4 10 diam 0.5 1.0 region slab
|
||||
Particle insertion: 224 every 3000 steps, 1000 by step 12001
|
||||
|
||||
fix 3 all enforce2d
|
||||
|
||||
compute 1 all erotate/sphere
|
||||
thermo_style custom step atoms ke c_1 vol
|
||||
thermo 1000
|
||||
thermo_modify lost ignore norm no
|
||||
compute_modify thermo_temp dynamic yes
|
||||
|
||||
dump id all atom 250 dump.pour
|
||||
run 25000
|
||||
Memory usage per processor = 9.26717 Mbytes
|
||||
Step Atoms KinEng 1 Volume
|
||||
0 0 -0 0 5000
|
||||
1000 224 185.87695 0 5000
|
||||
2000 224 348.08417 0 5000
|
||||
3000 224 565.2162 0 5000
|
||||
4000 448 1042.9716 0 5000
|
||||
5000 448 1542.0614 0 5000
|
||||
6000 448 1766.5136 41.192729 5000
|
||||
7000 672 1846.4596 67.352592 5000
|
||||
8000 672 1814.3429 92.898167 5000
|
||||
9000 672 1662.3648 111.88801 5000
|
||||
10000 896 1655.1664 91.582952 5000
|
||||
11000 896 1550.2423 70.438544 5000
|
||||
12000 896 1488.1978 65.021653 5000
|
||||
13000 1000 1482.2858 69.55715 5000
|
||||
14000 1000 1355.7496 55.162745 5000
|
||||
15000 1000 1137.9735 56.730082 5000
|
||||
16000 1000 778.31206 50.833407 5000
|
||||
17000 1000 460.23433 41.153574 5000
|
||||
18000 1000 332.84841 29.77631 5000
|
||||
19000 1000 145.02651 27.327555 5000
|
||||
20000 1000 41.913445 19.800906 5000
|
||||
21000 1000 20.443051 12.249147 5000
|
||||
22000 1000 15.845191 9.3147926 5000
|
||||
23000 1000 13.747307 6.6221816 5000
|
||||
24000 1000 12.729284 4.9740484 5000
|
||||
25000 1000 9.7364787 3.6669868 5000
|
||||
Loop time of 5.49859 on 1 procs for 25000 steps with 1000 atoms
|
||||
|
||||
Pair time (%) = 2.63423 (47.9074)
|
||||
Neigh time (%) = 0.43772 (7.96059)
|
||||
Comm time (%) = 0.0199008 (0.361926)
|
||||
Outpt time (%) = 0.125833 (2.28846)
|
||||
Other time (%) = 2.28091 (41.4817)
|
||||
|
||||
Nlocal: 1000 ave 1000 max 1000 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 0 ave 0 max 0 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 2371 ave 2371 max 2371 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 2371
|
||||
Ave neighs/atom = 2.371
|
||||
Neighbor list builds = 2038
|
||||
Dangerous builds = 0
|
|
@ -1,93 +0,0 @@
|
|||
LAMMPS (10 Sep 2010)
|
||||
# Pour 2d granular particles into container
|
||||
|
||||
dimension 2
|
||||
atom_style granular
|
||||
boundary f fm p
|
||||
newton off
|
||||
communicate single vel yes
|
||||
|
||||
region reg block 0 100 0 50 -0.5 0.5 units box
|
||||
create_box 1 reg
|
||||
Created orthogonal box = (0 0 -0.5) to (100 50 0.5)
|
||||
2 by 2 by 1 processor grid
|
||||
|
||||
neighbor 0.2 bin
|
||||
neigh_modify delay 0
|
||||
|
||||
# IMPORTANT NOTE: these values of stiffness (4000) and timestep (0.001)
|
||||
# are used in this example file to produce a quick simulation and movie.
|
||||
# More appropriate values for realistic simulations would be
|
||||
# k = 4.0e5 and dt = 0.0001, as in bench/in.chute (if it were Hertzian).
|
||||
|
||||
pair_style gran/hertz/history 4000.0 NULL 100.0 NULL 0.5 0
|
||||
pair_coeff * *
|
||||
|
||||
timestep 0.001
|
||||
|
||||
fix 1 all nve/sphere
|
||||
fix 2 all gravity 1.0 spherical 0.0 -180.0
|
||||
fix xwalls all wall/gran 4000.0 NULL 100.0 NULL 0 1 xplane 0 100
|
||||
fix ywalls all wall/gran 4000.0 NULL 100.0 NULL 0 1 yplane 0 NULL
|
||||
|
||||
region slab block 1.0 99.0 30 34.5 -0.5 0.5 units box
|
||||
fix ins all pour 1000 1 4767548 vol 0.4 10 diam 0.5 1.0 region slab
|
||||
Particle insertion: 224 every 3000 steps, 1000 by step 12001
|
||||
|
||||
fix 3 all enforce2d
|
||||
|
||||
compute 1 all erotate/sphere
|
||||
thermo_style custom step atoms ke c_1 vol
|
||||
thermo 1000
|
||||
thermo_modify lost ignore norm no
|
||||
compute_modify thermo_temp dynamic yes
|
||||
|
||||
dump id all atom 250 dump.pour
|
||||
run 25000
|
||||
Memory usage per processor = 9.24033 Mbytes
|
||||
Step Atoms KinEng 1 Volume
|
||||
0 0 -0 0 5000
|
||||
1000 224 185.87695 0 5000
|
||||
2000 224 348.08417 0 5000
|
||||
3000 224 565.2162 0 5000
|
||||
4000 448 1042.9716 0 5000
|
||||
5000 448 1542.0614 0 5000
|
||||
6000 448 1766.5136 41.192729 5000
|
||||
7000 672 1846.4596 67.352592 5000
|
||||
8000 672 1814.3429 92.898167 5000
|
||||
9000 672 1662.3648 111.88801 5000
|
||||
10000 896 1655.1664 91.582951 5000
|
||||
11000 896 1550.2472 70.43916 5000
|
||||
12000 896 1486.6001 65.153062 5000
|
||||
13000 1000 1476.4232 71.426666 5000
|
||||
14000 1000 1349.7768 53.749226 5000
|
||||
15000 1000 1107.954 60.40274 5000
|
||||
16000 1000 774.48863 54.712077 5000
|
||||
17000 1000 441.06089 41.934396 5000
|
||||
18000 1000 325.90138 28.773792 5000
|
||||
19000 1000 150.83424 30.229981 5000
|
||||
20000 1000 34.992857 16.39147 5000
|
||||
21000 1000 22.700146 10.795777 5000
|
||||
22000 1000 17.092041 8.5901648 5000
|
||||
23000 1000 12.187351 6.5022377 5000
|
||||
24000 1000 9.5515285 4.4264435 5000
|
||||
25000 1000 8.5321058 4.1425938 5000
|
||||
Loop time of 2.83405 on 4 procs for 25000 steps with 1000 atoms
|
||||
|
||||
Pair time (%) = 0.609773 (21.5159)
|
||||
Neigh time (%) = 0.110204 (3.88857)
|
||||
Comm time (%) = 0.18521 (6.53517)
|
||||
Outpt time (%) = 0.102537 (3.61803)
|
||||
Other time (%) = 1.82633 (64.4423)
|
||||
|
||||
Nlocal: 250 ave 503 max 0 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
Nghost: 5.25 ave 11 max 0 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
Neighs: 598.5 ave 1221 max 0 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
|
||||
Total # of neighbors = 2394
|
||||
Ave neighs/atom = 2.394
|
||||
Neighbor list builds = 2033
|
||||
Dangerous builds = 0
|
|
@ -1,731 +0,0 @@
|
|||
LAMMPS (10 Sep 2010)
|
||||
Processor partition = 0
|
||||
# Parallel replica dynamics model for a single vacancy in bulk Si
|
||||
# events occur when a neighboring atom diffuses to the vacant site
|
||||
# run this on multiple partitions as
|
||||
# mpirun -np 4 lmp_g++ -partition 4x1 -in in.prd
|
||||
|
||||
units metal
|
||||
|
||||
atom_style atomic
|
||||
atom_modify map array
|
||||
boundary p p p
|
||||
atom_modify sort 0 0.0
|
||||
|
||||
# temperature
|
||||
|
||||
variable t equal 1800.0
|
||||
|
||||
# coordination number cutoff
|
||||
|
||||
variable r equal 2.835
|
||||
|
||||
# minimization parameters
|
||||
|
||||
variable etol equal 1.0e-5
|
||||
variable ftol equal 1.0e-5
|
||||
variable maxiter equal 100
|
||||
variable maxeval equal 100
|
||||
variable dmax equal 1.0e-1
|
||||
|
||||
# diamond unit cell
|
||||
|
||||
variable a equal 5.431
|
||||
lattice custom $a a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25
|
||||
lattice custom 5.431 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25
|
||||
Lattice spacing in x,y,z = 5.431 5.431 5.431
|
||||
|
||||
region myreg block 0 4 0 4 0 4
|
||||
create_box 1 myreg
|
||||
Created orthogonal box = (0 0 0) to (21.724 21.724 21.724)
|
||||
1 by 1 by 1 processor grid
|
||||
create_atoms 1 region myreg
|
||||
Created 512 atoms
|
||||
|
||||
mass 1 28.06
|
||||
|
||||
group Si type 1
|
||||
512 atoms in group Si
|
||||
|
||||
velocity all create $t 5287287 mom yes rot yes dist gaussian
|
||||
velocity all create 1800 5287287 mom yes rot yes dist gaussian
|
||||
|
||||
# make a vacancy
|
||||
|
||||
group del id 300
|
||||
1 atoms in group del
|
||||
delete_atoms group del
|
||||
Deleted 1 atoms, new total = 511
|
||||
|
||||
pair_style sw
|
||||
pair_coeff * * Si.sw Si
|
||||
|
||||
thermo 10
|
||||
|
||||
fix 1 all nvt temp $t $t 0.1
|
||||
fix 1 all nvt temp 1800 $t 0.1
|
||||
fix 1 all nvt temp 1800 1800 0.1
|
||||
|
||||
timestep 1.0e-3
|
||||
neighbor 1.0 bin
|
||||
neigh_modify every 1 delay 10 check yes
|
||||
|
||||
# equilibrate
|
||||
|
||||
run 1000
|
||||
Memory usage per processor = 1.70934 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 1802.5039 -2211.666 0 -2092.8401 12351.692
|
||||
10 996.01982 -2158.3093 0 -2092.649 14285.475
|
||||
20 590.09928 -2131.1531 0 -2092.2521 12113.964
|
||||
30 1033.01 -2159.2522 0 -2091.1534 6860.4116
|
||||
40 724.76581 -2137.281 0 -2089.5025 5999.4372
|
||||
50 489.66604 -2120.8082 0 -2088.5281 6403.4234
|
||||
60 960.70653 -2150.7394 0 -2087.407 5687.324
|
||||
70 908.41498 -2145.7665 0 -2085.8813 8220.9655
|
||||
80 796.82286 -2137.1227 0 -2084.5941 11307.153
|
||||
90 1245.9045 -2164.9841 0 -2082.8507 11282.071
|
||||
100 1083.0647 -2152.0805 0 -2080.682 12015.018
|
||||
110 846.80459 -2134.8152 0 -2078.9916 11904.208
|
||||
120 1130.5577 -2151.6282 0 -2077.0988 9631.0553
|
||||
130 1011.5223 -2141.5579 0 -2074.8757 9674.727
|
||||
140 828.13015 -2127.6781 0 -2073.0856 10663.754
|
||||
150 1213.6842 -2151.0205 0 -2071.0112 9358.162
|
||||
160 1118.1701 -2142.223 0 -2068.5102 9705.042
|
||||
170 815.94964 -2120.3781 0 -2066.5885 11111.781
|
||||
180 1149.9499 -2140.3762 0 -2064.5684 10362.874
|
||||
190 1265.3227 -2145.3133 0 -2061.8998 10208.885
|
||||
200 967.96035 -2123.4032 0 -2059.5927 11429.676
|
||||
210 1154.8198 -2133.5775 0 -2057.4487 10697.231
|
||||
220 1309.6664 -2141.0968 0 -2054.7601 10123.484
|
||||
230 1123.114 -2126.2814 0 -2052.2427 11010.813
|
||||
240 1262.1761 -2133.0492 0 -2049.8432 10358.728
|
||||
250 1387.1979 -2138.5224 0 -2047.0746 9224.1203
|
||||
260 1099.3995 -2117.0127 0 -2044.5373 9902.009
|
||||
270 1119.6867 -2116.1281 0 -2042.3154 9925.7178
|
||||
280 1412.0178 -2132.6875 0 -2039.6036 8270.5884
|
||||
290 1321.0773 -2123.8202 0 -2036.7313 8809.0223
|
||||
300 1216.0708 -2114.3828 0 -2034.2162 9035.0512
|
||||
310 1359.9122 -2121.2409 0 -2031.5918 7895.5635
|
||||
320 1322.8642 -2116.0313 0 -2028.8245 8661.9299
|
||||
330 1272.4262 -2110.1033 0 -2026.2215 10341.489
|
||||
340 1451.8803 -2119.1983 0 -2023.4865 10343.627
|
||||
350 1488.8525 -2118.6967 0 -2020.5476 10786.017
|
||||
360 1330.5957 -2105.5746 0 -2017.8582 11501.105
|
||||
370 1452.1996 -2110.9637 0 -2015.2308 11534.951
|
||||
380 1598.8893 -2117.7127 0 -2012.3096 12209.282
|
||||
390 1593.9074 -2114.5133 0 -2009.4386 13050.071
|
||||
400 1580.9099 -2110.9274 0 -2006.7096 12007.149
|
||||
410 1499.3026 -2102.9454 0 -2004.1074 10088.553
|
||||
420 1368.9435 -2091.8877 0 -2001.6433 8465.3083
|
||||
430 1297.2041 -2084.7532 0 -1999.2381 7269.5758
|
||||
440 1450.1063 -2092.2353 0 -1996.6405 7033.8027
|
||||
450 1534.8081 -2094.9394 0 -1993.7608 9081.5997
|
||||
460 1556.639 -2093.5424 0 -1990.9246 12400.015
|
||||
470 1803.1464 -2106.8774 0 -1988.0092 14192.515
|
||||
480 1865.4976 -2108.05 0 -1985.0714 16740.251
|
||||
490 1809.642 -2101.8102 0 -1982.5137 17670.617
|
||||
500 1875.0318 -2103.7815 0 -1980.1744 15726.048
|
||||
510 1835.5401 -2099.0223 0 -1978.0186 13590.87
|
||||
520 1592.2743 -2081.0889 0 -1976.1219 12889.185
|
||||
530 1621.098 -2081.1646 0 -1974.2975 12097.358
|
||||
540 1787.4042 -2090.0335 0 -1972.203 11006.55
|
||||
550 1629.769 -2077.5584 0 -1970.1196 11828.612
|
||||
560 1633.9967 -2075.8478 0 -1968.1303 13013.747
|
||||
570 1867.8884 -2089.0683 0 -1965.9321 12589.17
|
||||
580 1897.3799 -2088.7925 0 -1963.7122 12142.767
|
||||
590 1675.1213 -2072.2289 0 -1961.8004 12668.905
|
||||
600 1852.5707 -2082.1073 0 -1959.9809 11872.082
|
||||
610 1895.1634 -2083.0113 0 -1958.0771 12732.408
|
||||
620 1759.7637 -2072.4168 0 -1956.4085 14720.014
|
||||
630 1867.9005 -2077.9673 0 -1954.8303 15446.507
|
||||
640 1882.4501 -2077.3643 0 -1953.2682 16189.673
|
||||
650 1830.0215 -2072.5142 0 -1951.8743 15952.621
|
||||
660 1989.6605 -2081.7336 0 -1950.5699 14441.731
|
||||
670 2019.3348 -2082.5674 0 -1949.4475 13093.568
|
||||
680 1806.7881 -2067.7448 0 -1948.6365 13695.415
|
||||
690 1860.9944 -2070.6335 0 -1947.9518 13711.769
|
||||
700 2035.4273 -2081.5085 0 -1947.3277 13969.607
|
||||
710 1924.1115 -2073.7877 0 -1946.9451 14669.272
|
||||
720 1925.0897 -2073.7075 0 -1946.8005 14665.913
|
||||
730 1979.7127 -2077.3504 0 -1946.8425 14625.754
|
||||
740 1932.6041 -2074.5197 0 -1947.1173 15051.1
|
||||
750 1873.6645 -2071.0745 0 -1947.5575 14804.579
|
||||
760 1916.3833 -2074.4703 0 -1948.1372 13868.322
|
||||
770 1893.2199 -2073.6709 0 -1948.8647 14320.209
|
||||
780 1868.0258 -2072.8444 0 -1949.6991 13913.255
|
||||
790 1903.3142 -2076.1305 0 -1950.6589 13542.781
|
||||
800 1852.3079 -2073.8193 0 -1951.7102 13663.021
|
||||
810 1874.015 -2076.3795 0 -1952.8394 12583.329
|
||||
820 1897.7242 -2079.181 0 -1954.0779 12629.436
|
||||
830 1810.9511 -2074.7734 0 -1955.3907 13791.194
|
||||
840 1751.9411 -2072.1105 0 -1956.6178 14705.479
|
||||
850 1904.2872 -2083.4009 0 -1957.8652 14745.454
|
||||
860 1916.5803 -2085.6068 0 -1959.2607 14829.039
|
||||
870 1838.661 -2081.9371 0 -1960.7276 14932.396
|
||||
880 1847.5879 -2084.017 0 -1962.219 14581.23
|
||||
890 1850.4293 -2085.7191 0 -1963.7338 13109.312
|
||||
900 1822.6233 -2085.4213 0 -1965.2691 13769.397
|
||||
910 1786.0307 -2084.4806 0 -1966.7407 13450.462
|
||||
920 1823.0469 -2088.3777 0 -1968.1976 12242.2
|
||||
930 1731.0515 -2083.7104 0 -1969.5949 11686.755
|
||||
940 1635.923 -2078.6209 0 -1970.7765 11861.596
|
||||
950 1731.8445 -2085.9611 0 -1971.7933 11269.332
|
||||
960 1735.3582 -2087.1207 0 -1972.7212 11587.883
|
||||
970 1672.4435 -2083.7706 0 -1973.5187 12217.898
|
||||
980 1703.4917 -2086.4744 0 -1974.1757 12431.952
|
||||
990 1733.7211 -2089.007 0 -1974.7155 12829.553
|
||||
1000 1764.9513 -2091.5262 0 -1975.1759 13614.2
|
||||
Loop time of 3.86644 on 1 procs for 1000 steps with 511 atoms
|
||||
|
||||
Pair time (%) = 3.77969 (97.7564)
|
||||
Neigh time (%) = 0.0423875 (1.09629)
|
||||
Comm time (%) = 0.0136006 (0.35176)
|
||||
Outpt time (%) = 0.00130391 (0.0337239)
|
||||
Other time (%) = 0.0294545 (0.761799)
|
||||
|
||||
Nlocal: 511 ave 511 max 511 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 1017 ave 1017 max 1017 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 0 ave 0 max 0 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
FullNghs: 13440 ave 13440 max 13440 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 13440
|
||||
Ave neighs/atom = 26.3014
|
||||
Neighbor list builds = 44
|
||||
Dangerous builds = 0
|
||||
|
||||
# only output atoms near vacancy
|
||||
|
||||
compute coord all coord/atom $r
|
||||
compute coord all coord/atom 2.835
|
||||
dump events all custom 1 dump.prd id type x y z
|
||||
dump_modify events thresh c_coord != 4
|
||||
|
||||
compute patom all pe/atom
|
||||
compute pe all reduce sum c_patom
|
||||
compute satom all stress/atom
|
||||
compute str all reduce sum c_satom[1] c_satom[2] c_satom[3]
|
||||
variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol)
|
||||
|
||||
thermo_style custom step temp pe c_pe press v_press
|
||||
|
||||
compute 1 all event/displace 0.5
|
||||
|
||||
prd 2000 100 10 10 100 1 54985 temp $t min ${etol} ${ftol} ${maxiter} ${maxeval} vel all uniform
|
||||
prd 2000 100 10 10 100 1 54985 temp 1800 min ${etol} ${ftol} ${maxiter} ${maxeval} vel all uniform
|
||||
prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 ${ftol} ${maxiter} ${maxeval} vel all uniform
|
||||
prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 1e-05 ${maxiter} ${maxeval} vel all uniform
|
||||
prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 1e-05 100 ${maxeval} vel all uniform
|
||||
prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 1e-05 100 100 vel all uniform
|
||||
Memory usage per processor = 3.42595 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1000 1764.9513 -2091.5262 -2091.5262 13614.2 -13614.2
|
||||
1010 1764.9513 -2212.5976 -2212.5976 8682.8748 -8682.8748
|
||||
1018 1764.9513 -2213.2997 -2213.2997 8735.7723 -8735.7723
|
||||
Loop time of 0.0824399 on 1 procs for 18 steps with 511 atoms
|
||||
Memory usage per processor = 3.46425 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1000 1764.9513 -2091.5262 -2091.5262 13614.2 -13614.2
|
||||
1010 1757.2735 -2089.1317 -2089.1317 13651.785 -13651.785
|
||||
1020 1753.3209 -2086.4297 -2086.4297 14480.022 -14480.022
|
||||
1030 1823.2413 -2088.3273 -2088.3273 14763.358 -14763.358
|
||||
1040 1747.4815 -2085.2135 -2085.2135 14107.148 -14107.148
|
||||
1050 1865.3945 -2089.8927 -2089.8927 13443.954 -13443.954
|
||||
1060 1749.5134 -2086.9237 -2086.9237 12463.908 -12463.908
|
||||
1070 1818.3433 -2088.489 -2088.489 11702.598 -11702.598
|
||||
1080 1774.4835 -2087.1583 -2087.1583 11968.636 -11968.636
|
||||
1090 1791.8684 -2086.9717 -2086.9717 12476.027 -12476.027
|
||||
1100 1776.7994 -2085.7785 -2085.7785 12557.411 -12557.411
|
||||
Loop time of 0.400532 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.46425 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1000 1776.7994 -2085.7785 -2085.7785 12557.411 -12557.411
|
||||
1010 1781.5983 -2086.4116 -2086.4116 12411.379 -12411.379
|
||||
1020 1766.8628 -2085.7302 -2085.7302 12437.454 -12437.454
|
||||
1030 1724.3526 -2083.1516 -2083.1516 12967.409 -12967.409
|
||||
1040 1813.5458 -2089.2031 -2089.2031 12731.996 -12731.996
|
||||
1050 1823.2025 -2090.0138 -2090.0138 13073.37 -13073.37
|
||||
1060 1744.3078 -2084.9931 -2084.9931 13907.188 -13907.188
|
||||
1070 1762.0451 -2086.2933 -2086.2933 13637.485 -13637.485
|
||||
1080 1812.7166 -2089.7323 -2089.7323 12912.923 -12912.923
|
||||
1090 1759.0885 -2086.2747 -2086.2747 12825.799 -12825.799
|
||||
1100 1747.6057 -2085.5621 -2085.5621 12412.448 -12412.448
|
||||
Loop time of 0.400922 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 4.1509 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1100 1747.6057 -2085.5621 -2085.5621 12412.448 -12412.448
|
||||
1117 1747.6057 -2213.2559 -2213.2559 8609.8758 -8609.8758
|
||||
Loop time of 0.0766301 on 1 procs for 17 steps with 511 atoms
|
||||
Memory usage per processor = 3.46425 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1100 1747.6057 -2085.5621 -2085.5621 12412.448 -12412.448
|
||||
1110 1758.5768 -2086.2635 -2086.2635 11888.153 -11888.153
|
||||
1120 1734.4951 -2084.5929 -2084.5929 11320.95 -11320.95
|
||||
1130 1711.6046 -2082.9218 -2082.9218 10834.46 -10834.46
|
||||
1140 1700.5918 -2081.9216 -2081.9216 10862.964 -10862.964
|
||||
1150 1728.5246 -2083.3718 -2083.3718 11768.766 -11768.766
|
||||
1160 1748.6602 -2084.2015 -2084.2015 12214.411 -12214.411
|
||||
1170 1780.4912 -2085.7329 -2085.7329 13228.339 -13228.339
|
||||
1180 1828.0881 -2088.2684 -2088.2684 14154.284 -14154.284
|
||||
1190 1828.6577 -2087.7149 -2087.7149 14621.558 -14621.558
|
||||
1200 1889.7698 -2091.2099 -2091.2099 14799.493 -14799.493
|
||||
Loop time of 0.400419 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 4.1509 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1200 1889.7698 -2091.2099 -2091.2099 14799.493 -14799.493
|
||||
1217 1889.7698 -2213.2775 -2213.2775 9590.9432 -9590.9432
|
||||
Loop time of 0.0770869 on 1 procs for 17 steps with 511 atoms
|
||||
Memory usage per processor = 3.46425 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1200 1889.7698 -2091.2099 -2091.2099 14799.493 -14799.493
|
||||
1210 1817.0061 -2091.8637 -2091.8637 14115.007 -14115.007
|
||||
1220 1769.2701 -2089.3809 -2089.3809 13154.1 -13154.1
|
||||
1230 1791.8173 -2088.3806 -2088.3806 12662.593 -12662.593
|
||||
1240 1775.1839 -2086.2759 -2086.2759 12186.686 -12186.686
|
||||
1250 1876.826 -2090.8664 -2090.8664 12548.202 -12548.202
|
||||
1260 1731.6933 -2085.9256 -2085.9256 12359.402 -12359.402
|
||||
1270 1774.9438 -2083.8086 -2083.8086 12563.909 -12563.909
|
||||
1280 1848.0675 -2086.5149 -2086.5149 12558.975 -12558.975
|
||||
1290 1818.1154 -2087.2768 -2087.2768 11723.226 -11723.226
|
||||
1300 1747.08 -2083.3509 -2083.3509 11535.663 -11535.663
|
||||
Loop time of 0.402335 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.46425 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1200 1747.08 -2083.3509 -2083.3509 11535.663 -11535.663
|
||||
1210 1752.9691 -2083.2609 -2083.2609 11834.866 -11834.866
|
||||
1220 1823.3212 -2087.3629 -2087.3629 12499.403 -12499.403
|
||||
1230 1774.9776 -2083.6328 -2083.6328 12533.22 -12533.22
|
||||
1240 1725.7016 -2079.8262 -2079.8262 12633.851 -12633.851
|
||||
1250 1802.8471 -2084.2886 -2084.2886 11908.609 -11908.609
|
||||
1260 1765.2569 -2081.1366 -2081.1366 11995.465 -11995.465
|
||||
1270 1772.7085 -2080.9417 -2080.9417 13011.132 -13011.132
|
||||
1280 1879.131 -2087.2376 -2087.2376 13701.265 -13701.265
|
||||
1290 1829.1775 -2083.2706 -2083.2706 13627.162 -13627.162
|
||||
1300 1827.4168 -2082.5603 -2082.5603 13177.852 -13177.852
|
||||
Loop time of 0.402936 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 4.1509 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1300 1827.4168 -2082.5603 -2082.5603 13177.852 -13177.852
|
||||
1319 1827.4168 -2213.3119 -2213.3119 9167.0378 -9167.0378
|
||||
Loop time of 0.0729902 on 1 procs for 19 steps with 511 atoms
|
||||
Memory usage per processor = 3.46425 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1300 1827.4168 -2087.163 -2087.163 13112.67 -13112.67
|
||||
1310 1796.3845 -2084.5418 -2084.5418 12877.075 -12877.075
|
||||
1320 1804.7815 -2084.5307 -2084.5307 12329.177 -12329.177
|
||||
1330 1760.2395 -2081.0245 -2081.0245 11376.822 -11376.822
|
||||
1340 1707.4542 -2076.9345 -2076.9345 9898.7628 -9898.7628
|
||||
1350 1788.1812 -2081.5651 -2081.5651 9675.5562 -9675.5562
|
||||
1360 1761.7393 -2079.0647 -2079.0647 9312.9566 -9312.9566
|
||||
1370 1669.2576 -2072.1836 -2072.1836 11208.069 -11208.069
|
||||
1380 1803.1435 -2080.1133 -2080.1133 12095.508 -12095.508
|
||||
1390 1915.98 -2086.5826 -2086.5826 13264.932 -13264.932
|
||||
1400 1823.7614 -2079.6473 -2079.6473 14329.499 -14329.499
|
||||
Loop time of 0.40572 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 4.1509 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1400 1823.7614 -2079.6473 -2079.6473 14329.499 -14329.499
|
||||
1418 1823.7614 -2213.3012 -2213.3012 9138.9829 -9138.9829
|
||||
Loop time of 0.0818188 on 1 procs for 18 steps with 511 atoms
|
||||
Memory usage per processor = 3.46425 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1400 1823.7614 -2079.6473 -2079.6473 14329.499 -14329.499
|
||||
1410 1836.7633 -2083.9051 -2083.9051 14250.169 -14250.169
|
||||
1420 1785.8049 -2082.2333 -2082.2333 14417.759 -14417.759
|
||||
1430 1877.1603 -2086.5842 -2086.5842 14013.962 -14013.962
|
||||
1440 1793.9809 -2085.4935 -2085.4935 12849.985 -12849.985
|
||||
1450 1794.6106 -2084.4385 -2084.4385 13285.03 -13285.03
|
||||
1460 1808.7748 -2084.319 -2084.319 13418.461 -13418.461
|
||||
1470 1862.4196 -2087.7471 -2087.7471 13825.267 -13825.267
|
||||
1480 1724.2503 -2082.0886 -2082.0886 13650.767 -13650.767
|
||||
1490 1818.9616 -2082.618 -2082.618 14249.096 -14249.096
|
||||
1500 1877.1401 -2086.9965 -2086.9965 13415.256 -13415.256
|
||||
Loop time of 0.404201 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.46425 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1400 1877.1401 -2086.9965 -2086.9965 13415.256 -13415.256
|
||||
1410 1853.9818 -2084.822 -2084.822 13372.402 -13372.402
|
||||
1420 1743.8168 -2076.9932 -2076.9932 13208 -13208
|
||||
1430 1770.557 -2078.1674 -2078.1674 12799.186 -12799.186
|
||||
1440 1857.6278 -2083.2642 -2083.2642 12283.874 -12283.874
|
||||
1450 1823.6185 -2080.4181 -2080.4181 12111.743 -12111.743
|
||||
1460 1769.7941 -2076.305 -2076.305 12296.853 -12296.853
|
||||
1470 1869.2545 -2082.3071 -2082.3071 12401.939 -12401.939
|
||||
1480 1771.1947 -2075.2969 -2075.2969 12829.718 -12829.718
|
||||
1490 1817.4941 -2077.8337 -2077.8337 13290.882 -13290.882
|
||||
1500 1943.883 -2085.652 -2085.652 13794.905 -13794.905
|
||||
Loop time of 0.403978 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 4.1509 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1500 1943.883 -2085.652 -2085.652 13794.905 -13794.905
|
||||
1520 1943.883 -2213.3255 -2213.3255 9966.5151 -9966.5151
|
||||
Loop time of 0.0857961 on 1 procs for 20 steps with 511 atoms
|
||||
Memory usage per processor = 3.46425 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1500 1943.883 -2085.652 -2085.652 13794.905 -13794.905
|
||||
1510 1902.6049 -2082.5706 -2082.5706 13914.49 -13914.49
|
||||
1520 1810.6671 -2076.2814 -2076.2814 13894.184 -13894.184
|
||||
1530 1921.2021 -2083.42 -2083.42 13415.642 -13415.642
|
||||
1540 1848.6946 -2078.6011 -2078.6011 12924.458 -12924.458
|
||||
1550 1722.4625 -2070.2819 -2070.2819 13294.077 -13294.077
|
||||
1560 1873.7756 -2080.2487 -2080.2487 12297.132 -12297.132
|
||||
1570 1856.4219 -2079.1242 -2079.1242 12113.992 -12113.992
|
||||
1580 1834.7147 -2077.8144 -2077.8144 12689.368 -12689.368
|
||||
1590 1804.9482 -2075.9995 -2075.9995 13294.751 -13294.751
|
||||
1600 1856.5909 -2079.5913 -2079.5913 13103.6 -13103.6
|
||||
Loop time of 0.404638 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 4.1509 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1600 1856.5909 -2079.5913 -2079.5913 13103.6 -13103.6
|
||||
1619 1856.5909 -2213.2905 -2213.2905 9362.9644 -9362.9644
|
||||
Loop time of 0.0915599 on 1 procs for 19 steps with 511 atoms
|
||||
Memory usage per processor = 3.46425 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1600 1856.5909 -2079.5913 -2079.5913 13103.6 -13103.6
|
||||
1610 1872.5062 -2080.8936 -2080.8936 12857.235 -12857.235
|
||||
1620 1894.1291 -2082.6822 -2082.6822 14225.45 -14225.45
|
||||
1630 1905.1025 -2083.9149 -2083.9149 15128.568 -15128.568
|
||||
1640 1843.7493 -2080.4943 -2080.4943 14687.965 -14687.965
|
||||
1650 1847.0973 -2081.4043 -2081.4043 14022.852 -14022.852
|
||||
1660 1911.7961 -2086.4601 -2086.4601 13335.97 -13335.97
|
||||
1670 1816.5545 -2081.0829 -2081.0829 13288.229 -13288.229
|
||||
1680 1691.8634 -2073.6944 -2073.6944 13739.446 -13739.446
|
||||
1690 1820.9023 -2082.9567 -2082.9567 13286.961 -13286.961
|
||||
1700 1830.8516 -2084.3979 -2084.3979 12591.506 -12591.506
|
||||
Loop time of 0.406205 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 4.1509 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1700 1830.8516 -2084.3979 -2084.3979 12591.506 -12591.506
|
||||
1718 1830.8516 -2213.2889 -2213.2889 9188.2547 -9188.2547
|
||||
Loop time of 0.0804758 on 1 procs for 18 steps with 511 atoms
|
||||
Memory usage per processor = 3.46425 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1700 1830.8516 -2087.6647 -2087.6647 12647.034 -12647.034
|
||||
1710 1781.7291 -2085.2355 -2085.2355 13342.158 -13342.158
|
||||
1720 1753.6485 -2084.15 -2084.15 12521.031 -12521.031
|
||||
1730 1789.4412 -2087.2263 -2087.2263 12016.078 -12016.078
|
||||
1740 1777.2163 -2087.1133 -2087.1133 11759.495 -11759.495
|
||||
1750 1728.4234 -2084.5329 -2084.5329 12153.344 -12153.344
|
||||
1760 1759.0263 -2087.1012 -2087.1012 12283.283 -12283.283
|
||||
1770 1794.1876 -2089.9477 -2089.9477 12397.928 -12397.928
|
||||
1780 1684.6744 -2083.1766 -2083.1766 13026.967 -13026.967
|
||||
1790 1787.6124 -2090.3399 -2090.3399 12227.435 -12227.435
|
||||
1800 1785.4311 -2090.5309 -2090.5309 12127.971 -12127.971
|
||||
Loop time of 0.401389 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 4.1509 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1800 1785.4311 -2090.5309 -2090.5309 12127.971 -12127.971
|
||||
1818 1785.4311 -2213.2979 -2213.2979 8874.1326 -8874.1326
|
||||
Loop time of 0.077498 on 1 procs for 18 steps with 511 atoms
|
||||
Memory usage per processor = 3.46425 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1800 1785.4311 -2086.3241 -2086.3241 14237.597 -14237.597
|
||||
1810 1918.507 -2095.523 -2095.523 13666.937 -13666.937
|
||||
1820 1724.6412 -2083.2182 -2083.2182 14011.6 -14011.6
|
||||
1830 1798.6383 -2088.5457 -2088.5457 13059.581 -13059.581
|
||||
1840 1818.6155 -2090.3328 -2090.3328 11731.7 -11731.7
|
||||
1850 1527.4515 -2071.4928 -2071.4928 11697.062 -11697.062
|
||||
1860 1647.2859 -2079.5226 -2079.5226 11334.81 -11334.81
|
||||
1870 1823.0832 -2091.0629 -2091.0629 11366.978 -11366.978
|
||||
1880 1667.7445 -2080.7094 -2080.7094 13478.364 -13478.364
|
||||
1890 1736.1891 -2085.0097 -2085.0097 14321.25 -14321.25
|
||||
1900 2002.185 -2102.2695 -2102.2695 13972.239 -13972.239
|
||||
Loop time of 0.40372 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 4.1509 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1900 2002.185 -2102.2695 -2102.2695 13972.239 -13972.239
|
||||
1915 2002.185 -2213.2292 -2213.2292 10360.023 -10360.023
|
||||
Loop time of 0.060513 on 1 procs for 15 steps with 511 atoms
|
||||
Memory usage per processor = 3.46425 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1900 2002.185 -2102.2695 -2102.2695 13972.239 -13972.239
|
||||
1910 1788.8275 -2084.0536 -2084.0536 12265.481 -12265.481
|
||||
1920 1787.8258 -2083.0286 -2083.0286 12116.717 -12116.717
|
||||
1930 1737.9359 -2078.6988 -2078.6988 11353.359 -11353.359
|
||||
1940 1784.2854 -2077.3907 -2077.3907 11984.047 -11984.047
|
||||
1950 1762.2976 -2074.6032 -2074.6032 11533.666 -11533.666
|
||||
1960 1843.1628 -2077.1232 -2077.1232 11898.025 -11898.025
|
||||
1970 1876.6206 -2081.8932 -2081.8932 11427.224 -11427.224
|
||||
1980 1733.4297 -2077.2501 -2077.2501 11450.967 -11450.967
|
||||
1990 1833.6341 -2079.1971 -2079.1971 11725.605 -11725.605
|
||||
2000 1709.1932 -2072.9342 -2072.9342 10821.172 -10821.172
|
||||
Loop time of 0.407887 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.46425 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1900 1709.1932 -2072.9342 -2072.9342 10821.172 -10821.172
|
||||
1910 1806.446 -2078.9958 -2078.9958 10817.607 -10817.607
|
||||
1920 1903.1662 -2084.9998 -2084.9998 11187.52 -11187.52
|
||||
1930 1815.466 -2078.929 -2078.929 12306.709 -12306.709
|
||||
1940 1846.9897 -2080.7847 -2080.7847 12435.927 -12435.927
|
||||
1950 1849.6235 -2080.7759 -2080.7759 13228.482 -13228.482
|
||||
1960 1835.9275 -2079.747 -2079.747 14091.162 -14091.162
|
||||
1970 1928.3128 -2085.7926 -2085.7926 13599.09 -13599.09
|
||||
1980 1894.2673 -2083.6543 -2083.6543 12405.33 -12405.33
|
||||
1990 1742.6618 -2073.8472 -2073.8472 12518.714 -12518.714
|
||||
2000 1849.9788 -2081.1175 -2081.1175 12525.185 -12525.185
|
||||
Loop time of 0.408489 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 4.1509 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2000 1849.9788 -2081.1175 -2081.1175 12525.185 -12525.185
|
||||
2018 1849.9788 -2213.3121 -2213.3121 9316.5096 -9316.5096
|
||||
Loop time of 0.0808918 on 1 procs for 18 steps with 511 atoms
|
||||
Memory usage per processor = 3.46425 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2000 1849.9788 -2081.1175 -2081.1175 12525.185 -12525.185
|
||||
2010 1879.9916 -2083.3422 -2083.3422 12343.403 -12343.403
|
||||
2020 1763.0383 -2075.9488 -2075.9488 12909.373 -12909.373
|
||||
2030 1812.0591 -2079.4896 -2079.4896 12980.784 -12980.784
|
||||
2040 1915.5724 -2086.684 -2086.684 12792.194 -12792.194
|
||||
2050 1813.8598 -2080.4575 -2080.4575 13629.345 -13629.345
|
||||
2060 1786.939 -2079.1974 -2079.1974 13775.147 -13775.147
|
||||
2070 1840.8911 -2083.2839 -2083.2839 13067.981 -13067.981
|
||||
2080 1820.7692 -2082.5412 -2082.5412 11627.112 -11627.112
|
||||
2090 1768.3414 -2079.6773 -2079.6773 11394.217 -11394.217
|
||||
2100 1809.2469 -2082.9637 -2082.9637 11569.174 -11569.174
|
||||
Loop time of 0.408726 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 4.1509 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2100 1809.2469 -2082.9637 -2082.9637 11569.174 -11569.174
|
||||
2118 1809.2469 -2213.267 -2213.267 9042.6736 -9042.6736
|
||||
Loop time of 0.074374 on 1 procs for 18 steps with 511 atoms
|
||||
Memory usage per processor = 3.46425 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2100 1809.2469 -2082.9637 -2082.9637 11569.174 -11569.174
|
||||
2110 1778.8009 -2081.5436 -2081.5436 12115.814 -12115.814
|
||||
2120 1753.2121 -2080.4046 -2080.4046 11687.8 -11687.8
|
||||
2130 1816.5924 -2085.1105 -2085.1105 12184.268 -12184.268
|
||||
2140 1803.7233 -2084.8061 -2084.8061 12645.687 -12645.687
|
||||
2150 1739.7511 -2081.1103 -2081.1103 12897.726 -12897.726
|
||||
2160 1799.2515 -2085.5158 -2085.5158 12342.394 -12342.394
|
||||
2170 1809.5854 -2086.6867 -2086.6867 12079.69 -12079.69
|
||||
2180 1732.9309 -2082.1018 -2082.1018 12739.154 -12739.154
|
||||
2190 1784.3142 -2085.9061 -2085.9061 12725.543 -12725.543
|
||||
2200 1851.3105 -2090.747 -2090.747 13131.566 -13131.566
|
||||
Loop time of 0.405298 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 4.1509 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2200 1851.3105 -2090.747 -2090.747 13131.566 -13131.566
|
||||
2216 1851.3105 -2213.2546 -2213.2546 9356.824 -9356.824
|
||||
Loop time of 0.0659709 on 1 procs for 16 steps with 511 atoms
|
||||
Memory usage per processor = 3.46425 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2200 1851.3105 -2090.747 -2090.747 13131.566 -13131.566
|
||||
2210 1728.4848 -2086.4483 -2086.4483 12763.127 -12763.127
|
||||
2220 1869.2268 -2091.4617 -2091.4617 12345.509 -12345.509
|
||||
2230 1748.5328 -2088.5167 -2088.5167 12331.154 -12331.154
|
||||
2240 1828.4798 -2090.877 -2090.877 11944.504 -11944.504
|
||||
2250 1671.249 -2082.8299 -2082.8299 11981.936 -11981.936
|
||||
2260 1803.8541 -2083.5098 -2083.5098 11825.621 -11825.621
|
||||
2270 1783.8565 -2082.87 -2082.87 12321.579 -12321.579
|
||||
2280 1802.6142 -2083.478 -2083.478 12892.956 -12892.956
|
||||
2290 1873.6274 -2088.8319 -2088.8319 12640.162 -12640.162
|
||||
2300 1748.1477 -2085.9312 -2085.9312 12182.08 -12182.08
|
||||
Loop time of 0.405637 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.46425 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2200 1748.1477 -2085.9312 -2085.9312 12182.08 -12182.08
|
||||
2210 1737.1223 -2085.6717 -2085.6717 12674.818 -12674.818
|
||||
2220 1780.721 -2088.9818 -2088.9818 12059.005 -12059.005
|
||||
2230 1683.4804 -2082.9481 -2082.9481 11521.791 -11521.791
|
||||
2240 1683.4871 -2083.2141 -2083.2141 11645.317 -11645.317
|
||||
2250 1766.0609 -2088.8134 -2088.8134 11873.583 -11873.583
|
||||
2260 1760.5802 -2088.5494 -2088.5494 12045.37 -12045.37
|
||||
2270 1750.6376 -2087.9506 -2087.9506 12278.48 -12278.48
|
||||
2280 1764.7771 -2088.883 -2088.883 12338.109 -12338.109
|
||||
2290 1775.2688 -2089.5286 -2089.5286 12711.119 -12711.119
|
||||
2300 1744.4431 -2087.3965 -2087.3965 12137.524 -12137.524
|
||||
Loop time of 0.407328 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 4.1509 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2300 1744.4431 -2087.3965 -2087.3965 12137.524 -12137.524
|
||||
2318 1744.4431 -2213.2926 -2213.2926 8591.6382 -8591.6382
|
||||
Loop time of 0.0821919 on 1 procs for 18 steps with 511 atoms
|
||||
Memory usage per processor = 3.46425 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2300 1744.4431 -2088.3257 -2088.3257 12585.86 -12585.86
|
||||
2310 1671.1466 -2083.2878 -2083.2878 13129.826 -13129.826
|
||||
2320 1823.166 -2092.9509 -2092.9509 12802.838 -12802.838
|
||||
2330 1864.4223 -2095.2301 -2095.2301 13029.361 -13029.361
|
||||
2340 1735.1868 -2086.2632 -2086.2632 12646.158 -12646.158
|
||||
2350 1761.5574 -2087.4854 -2087.4854 11133.801 -11133.801
|
||||
2360 1635.2722 -2078.4643 -2078.4643 11199.557 -11199.557
|
||||
2370 1602.7307 -2075.3996 -2075.3996 11325.477 -11325.477
|
||||
2380 1792.2259 -2086.6129 -2086.6129 11066.178 -11066.178
|
||||
2390 1779.6059 -2084.255 -2084.255 12155.297 -12155.297
|
||||
2400 1807.024 -2084.5506 -2084.5506 13930.07 -13930.07
|
||||
Loop time of 0.403617 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 4.1509 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2400 1807.024 -2084.5506 -2084.5506 13930.07 -13930.07
|
||||
2416 1807.024 -2213.2643 -2213.2643 9025.9846 -9025.9846
|
||||
Loop time of 0.0602131 on 1 procs for 16 steps with 511 atoms
|
||||
Memory usage per processor = 3.46425 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2400 1807.024 -2084.5506 -2084.5506 13930.07 -13930.07
|
||||
2410 1789.2623 -2081.0159 -2081.0159 13216.137 -13216.137
|
||||
2420 1868.1832 -2084.1484 -2084.1484 13674.14 -13674.14
|
||||
2430 1815.8238 -2084.0504 -2084.0504 13193.686 -13193.686
|
||||
2440 1761.6489 -2080.5612 -2080.5612 12620.462 -12620.462
|
||||
2450 1942.764 -2089.1534 -2089.1534 12560.444 -12560.444
|
||||
2460 1761.4968 -2085.9894 -2085.9894 12044.253 -12044.253
|
||||
2470 1832.5793 -2087.6087 -2087.6087 13042.599 -13042.599
|
||||
2480 1719.2467 -2081.8214 -2081.8214 12359.123 -12359.123
|
||||
2490 1854.8455 -2084.9927 -2084.9927 13001.039 -13001.039
|
||||
2500 1754.8221 -2081.6196 -2081.6196 13354.565 -13354.565
|
||||
Loop time of 0.398675 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.46425 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2400 1754.8221 -2081.6196 -2081.6196 13354.565 -13354.565
|
||||
2410 1847.5489 -2087.3573 -2087.3573 13279.43 -13279.43
|
||||
2420 1857.0687 -2087.6534 -2087.6534 13007.397 -13007.397
|
||||
2430 1829.3543 -2085.5876 -2085.5876 13129.892 -13129.892
|
||||
2440 1857.1726 -2087.2604 -2087.2604 13005.421 -13005.421
|
||||
2450 1732.2638 -2078.9022 -2078.9022 12655.025 -12655.025
|
||||
2460 1672.8241 -2074.8001 -2074.8001 12792.342 -12792.342
|
||||
2470 1813.545 -2083.7757 -2083.7757 12397.761 -12397.761
|
||||
2480 1843.7288 -2085.4348 -2085.4348 12918.842 -12918.842
|
||||
2490 1753.2569 -2079.1765 -2079.1765 13719.969 -13719.969
|
||||
2500 1814.6389 -2082.9091 -2082.9091 13082.817 -13082.817
|
||||
Loop time of 0.402278 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 4.1509 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2500 1814.6389 -2082.9091 -2082.9091 13082.817 -13082.817
|
||||
2517 1814.6389 -2213.2724 -2213.2724 9077.1094 -9077.1094
|
||||
Loop time of 0.074755 on 1 procs for 17 steps with 511 atoms
|
||||
Memory usage per processor = 3.46425 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2500 1814.6389 -2085.5282 -2085.5282 13473.748 -13473.748
|
||||
2510 1830.6878 -2086.254 -2086.254 13514.766 -13514.766
|
||||
2520 1820.4168 -2085.2604 -2085.2604 13774.977 -13774.977
|
||||
2530 1819.7357 -2084.9269 -2084.9269 13791.306 -13791.306
|
||||
2540 1822.2331 -2084.8254 -2084.8254 13511.1 -13511.1
|
||||
2550 1737.9592 -2078.9962 -2078.9962 13035.17 -13035.17
|
||||
2560 1747.9559 -2079.3214 -2079.3214 12366.667 -12366.667
|
||||
2570 1814.8736 -2083.3028 -2083.3028 12567.454 -12567.454
|
||||
2580 1812.6737 -2082.6848 -2082.6848 13509.323 -13509.323
|
||||
2590 1824.1355 -2082.9605 -2082.9605 13579.715 -13579.715
|
||||
2600 1808.8179 -2081.4431 -2081.4431 13783.499 -13783.499
|
||||
Loop time of 0.407595 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 4.1509 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2600 1808.8179 -2081.4431 -2081.4431 13783.499 -13783.499
|
||||
2617 1808.8179 -2213.2777 -2213.2777 9035.0068 -9035.0068
|
||||
Loop time of 0.07546 on 1 procs for 17 steps with 511 atoms
|
||||
Memory usage per processor = 3.46425 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2600 1808.8179 -2081.4431 -2081.4431 13783.499 -13783.499
|
||||
2610 1778.9399 -2080.2036 -2080.2036 13525.725 -13525.725
|
||||
2620 1769.8298 -2077.5881 -2077.5881 12710.991 -12710.991
|
||||
2630 1909.9948 -2084.1402 -2084.1402 13185.774 -13185.774
|
||||
2640 1812.6099 -2084.2544 -2084.2544 12323.026 -12323.026
|
||||
2650 1847.6152 -2086.6168 -2086.6168 12401.635 -12401.635
|
||||
2660 1774.4533 -2084.097 -2084.097 12007.426 -12007.426
|
||||
2670 1880.7444 -2088.4628 -2088.4628 12742.628 -12742.628
|
||||
2680 1789.6064 -2086.7865 -2086.7865 12405.705 -12405.705
|
||||
2690 1805.4657 -2086.0746 -2086.0746 13046.691 -13046.691
|
||||
2700 1715.9361 -2079.3921 -2079.3921 13550.296 -13550.296
|
||||
Loop time of 0.402788 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.46425 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2600 1715.9361 -2079.3921 -2079.3921 13550.296 -13550.296
|
||||
2610 1769.8826 -2081.7109 -2081.7109 13346.338 -13346.338
|
||||
2620 1917.8144 -2090.1178 -2090.1178 13745.69 -13745.69
|
||||
2630 1800.6371 -2081.1476 -2081.1476 15416.227 -15416.227
|
||||
2640 1826.9321 -2081.8258 -2081.8258 14684.23 -14684.23
|
||||
2650 1835.7532 -2081.4253 -2081.4253 13979.269 -13979.269
|
||||
2660 1816.4976 -2079.3394 -2079.3394 14076.099 -14076.099
|
||||
2670 1854.8835 -2081.1776 -2081.1776 15215.906 -15215.906
|
||||
2680 1930.4826 -2085.6342 -2085.6342 15410.549 -15410.549
|
||||
2690 1807.3276 -2077.1822 -2077.1822 15495.416 -15495.416
|
||||
2700 1765.2476 -2074.1571 -2074.1571 14895.899 -14895.899
|
||||
Loop time of 0.405005 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 4.1509 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2700 1765.2476 -2074.1571 -2074.1571 14895.899 -14895.899
|
||||
2717 1765.2476 -2213.3086 -2213.3086 8736.1326 -8736.1326
|
||||
Loop time of 0.072823 on 1 procs for 17 steps with 511 atoms
|
||||
Memory usage per processor = 3.46425 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2700 1765.2476 -2074.1571 -2074.1571 14895.899 -14895.899
|
||||
2710 1932.7218 -2084.997 -2084.997 13902.489 -13902.489
|
||||
2720 1822.4199 -2077.6323 -2077.6323 14483.587 -14483.587
|
||||
2730 1800.5942 -2076.1722 -2076.1722 14278.621 -14278.621
|
||||
2740 1918.5585 -2083.9722 -2083.9722 13671.108 -13671.108
|
||||
2750 1810.9326 -2076.9785 -2076.9785 14527.675 -14527.675
|
||||
2760 1827.8625 -2078.2331 -2078.2331 14562.523 -14562.523
|
||||
2770 1936.0711 -2085.565 -2085.565 14897.342 -14897.342
|
||||
2780 1875.7442 -2081.9066 -2081.9066 15317.97 -15317.97
|
||||
2790 1807.583 -2077.789 -2077.789 15199.853 -15199.853
|
||||
2800 1918.0402 -2085.4868 -2085.4868 13912.669 -13912.669
|
||||
Loop time of 0.403916 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 4.1509 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2800 1918.0402 -2085.4868 -2085.4868 13912.669 -13912.669
|
||||
2816 1918.0402 -2213.2806 -2213.2806 9786.7754 -9786.7754
|
||||
Loop time of 0.066474 on 1 procs for 16 steps with 511 atoms
|
||||
Memory usage per processor = 3.46425 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2800 1918.0402 -2085.4868 -2085.4868 13912.669 -13912.669
|
||||
2810 1884.6142 -2083.8092 -2083.8092 13921.428 -13921.428
|
||||
2820 1715.3054 -2073.1756 -2073.1756 14773.37 -14773.37
|
||||
2830 1798.7229 -2079.1189 -2079.1189 14194.791 -14194.791
|
||||
2840 1861.2736 -2083.6681 -2083.6681 13581.117 -13581.117
|
||||
2850 1788.1708 -2079.2967 -2079.2967 14366.864 -14366.864
|
||||
2860 1802.9411 -2080.6891 -2080.6891 15197.867 -15197.867
|
||||
2870 1897.2584 -2087.3478 -2087.3478 14694.389 -14694.389
|
||||
2880 1837.217 -2083.9084 -2083.9084 15138.466 -15138.466
|
||||
2890 1746.8234 -2078.4519 -2078.4519 16095.128 -16095.128
|
||||
2900 1840.4892 -2085.0945 -2085.0945 15441.757 -15441.757
|
||||
Loop time of 0.406144 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 4.1509 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2900 1840.4892 -2085.0945 -2085.0945 15441.757 -15441.757
|
||||
2918 1840.4892 -2213.2962 -2213.2962 9251.7041 -9251.7041
|
||||
Loop time of 0.0740509 on 1 procs for 18 steps with 511 atoms
|
||||
Memory usage per processor = 3.46425 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2900 1840.4892 -2085.0945 -2085.0945 15441.757 -15441.757
|
||||
2910 1845.6426 -2085.9186 -2085.9186 14719.474 -14719.474
|
||||
2920 1788.0277 -2082.6226 -2082.6226 15135.698 -15135.698
|
||||
2930 1813.3681 -2084.7672 -2084.7672 15223.094 -15223.094
|
||||
2940 1854.5573 -2087.976 -2087.976 14902.44 -14902.44
|
||||
2950 1793.0896 -2084.4254 -2084.4254 15276.721 -15276.721
|
||||
2960 1801.5081 -2085.4707 -2085.4707 14369.243 -14369.243
|
||||
2970 1737.2525 -2081.6733 -2081.6733 13137.903 -13137.903
|
||||
2980 1667.5915 -2077.4002 -2077.4002 13540.818 -13540.818
|
||||
2990 1731.5672 -2081.7775 -2081.7775 14579.571 -14579.571
|
||||
3000 1848.771 -2089.5988 -2089.5988 14254.75 -14254.75
|
||||
Loop time of 0.406362 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 4.1509 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
3000 1848.771 -2089.5988 -2089.5988 14254.75 -14254.75
|
||||
3017 1848.771 -2213.2902 -2213.2902 9311.2757 -9311.2757
|
||||
Loop time of 0.0744669 on 1 procs for 17 steps with 511 atoms
|
||||
Memory usage per processor = 3.46425 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
3000 1848.771 -2080.3808 -2080.3808 14030.45 -14030.45
|
||||
Loop time of 13.0158 on 1 procs for 17 steps with 511 atoms
|
||||
|
||||
PRD stats:
|
||||
Dephase time (%) = 2.82206 (21.6817)
|
||||
Dynamics time (%) = 8.09469 (62.1911)
|
||||
Quench time (%) = 1.50604 (11.5708)
|
||||
Other time (%) = 0.271107 (2.0829)
|
||||
|
||||
Nlocal: 511 ave 511 max 511 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 1017 ave 1017 max 1017 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 0 ave 0 max 0 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
FullNghs: 13428 ave 13428 max 13428 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 13428
|
||||
Ave neighs/atom = 26.2779
|
||||
Neighbor list builds = 95
|
||||
Dangerous builds = 0
|
|
@ -1,731 +0,0 @@
|
|||
LAMMPS (10 Sep 2010)
|
||||
Processor partition = 1
|
||||
# Parallel replica dynamics model for a single vacancy in bulk Si
|
||||
# events occur when a neighboring atom diffuses to the vacant site
|
||||
# run this on multiple partitions as
|
||||
# mpirun -np 4 lmp_g++ -partition 4x1 -in in.prd
|
||||
|
||||
units metal
|
||||
|
||||
atom_style atomic
|
||||
atom_modify map array
|
||||
boundary p p p
|
||||
atom_modify sort 0 0.0
|
||||
|
||||
# temperature
|
||||
|
||||
variable t equal 1800.0
|
||||
|
||||
# coordination number cutoff
|
||||
|
||||
variable r equal 2.835
|
||||
|
||||
# minimization parameters
|
||||
|
||||
variable etol equal 1.0e-5
|
||||
variable ftol equal 1.0e-5
|
||||
variable maxiter equal 100
|
||||
variable maxeval equal 100
|
||||
variable dmax equal 1.0e-1
|
||||
|
||||
# diamond unit cell
|
||||
|
||||
variable a equal 5.431
|
||||
lattice custom $a a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25
|
||||
lattice custom 5.431 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25
|
||||
Lattice spacing in x,y,z = 5.431 5.431 5.431
|
||||
|
||||
region myreg block 0 4 0 4 0 4
|
||||
create_box 1 myreg
|
||||
Created orthogonal box = (0 0 0) to (21.724 21.724 21.724)
|
||||
1 by 1 by 1 processor grid
|
||||
create_atoms 1 region myreg
|
||||
Created 512 atoms
|
||||
|
||||
mass 1 28.06
|
||||
|
||||
group Si type 1
|
||||
512 atoms in group Si
|
||||
|
||||
velocity all create $t 5287287 mom yes rot yes dist gaussian
|
||||
velocity all create 1800 5287287 mom yes rot yes dist gaussian
|
||||
|
||||
# make a vacancy
|
||||
|
||||
group del id 300
|
||||
1 atoms in group del
|
||||
delete_atoms group del
|
||||
Deleted 1 atoms, new total = 511
|
||||
|
||||
pair_style sw
|
||||
pair_coeff * * Si.sw Si
|
||||
|
||||
thermo 10
|
||||
|
||||
fix 1 all nvt temp $t $t 0.1
|
||||
fix 1 all nvt temp 1800 $t 0.1
|
||||
fix 1 all nvt temp 1800 1800 0.1
|
||||
|
||||
timestep 1.0e-3
|
||||
neighbor 1.0 bin
|
||||
neigh_modify every 1 delay 10 check yes
|
||||
|
||||
# equilibrate
|
||||
|
||||
run 1000
|
||||
Memory usage per processor = 1.70934 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 1802.5039 -2211.666 0 -2092.8401 12351.692
|
||||
10 996.01982 -2158.3093 0 -2092.649 14285.475
|
||||
20 590.09928 -2131.1531 0 -2092.2521 12113.964
|
||||
30 1033.01 -2159.2522 0 -2091.1534 6860.4116
|
||||
40 724.76581 -2137.281 0 -2089.5025 5999.4372
|
||||
50 489.66604 -2120.8082 0 -2088.5281 6403.4234
|
||||
60 960.70653 -2150.7394 0 -2087.407 5687.324
|
||||
70 908.41498 -2145.7665 0 -2085.8813 8220.9655
|
||||
80 796.82286 -2137.1227 0 -2084.5941 11307.153
|
||||
90 1245.9045 -2164.9841 0 -2082.8507 11282.071
|
||||
100 1083.0647 -2152.0805 0 -2080.682 12015.018
|
||||
110 846.80459 -2134.8152 0 -2078.9916 11904.208
|
||||
120 1130.5577 -2151.6282 0 -2077.0988 9631.0553
|
||||
130 1011.5223 -2141.5579 0 -2074.8757 9674.727
|
||||
140 828.13015 -2127.6781 0 -2073.0856 10663.754
|
||||
150 1213.6842 -2151.0205 0 -2071.0112 9358.162
|
||||
160 1118.1701 -2142.223 0 -2068.5102 9705.042
|
||||
170 815.94964 -2120.3781 0 -2066.5885 11111.781
|
||||
180 1149.9499 -2140.3762 0 -2064.5684 10362.874
|
||||
190 1265.3227 -2145.3133 0 -2061.8998 10208.885
|
||||
200 967.96035 -2123.4032 0 -2059.5927 11429.676
|
||||
210 1154.8198 -2133.5775 0 -2057.4487 10697.231
|
||||
220 1309.6664 -2141.0968 0 -2054.7601 10123.484
|
||||
230 1123.114 -2126.2814 0 -2052.2427 11010.813
|
||||
240 1262.1761 -2133.0492 0 -2049.8432 10358.728
|
||||
250 1387.1979 -2138.5224 0 -2047.0746 9224.1203
|
||||
260 1099.3995 -2117.0127 0 -2044.5373 9902.009
|
||||
270 1119.6867 -2116.1281 0 -2042.3154 9925.7178
|
||||
280 1412.0178 -2132.6875 0 -2039.6036 8270.5884
|
||||
290 1321.0773 -2123.8202 0 -2036.7313 8809.0223
|
||||
300 1216.0708 -2114.3828 0 -2034.2162 9035.0512
|
||||
310 1359.9122 -2121.2409 0 -2031.5918 7895.5635
|
||||
320 1322.8642 -2116.0313 0 -2028.8245 8661.9299
|
||||
330 1272.4262 -2110.1033 0 -2026.2215 10341.489
|
||||
340 1451.8803 -2119.1983 0 -2023.4865 10343.627
|
||||
350 1488.8525 -2118.6967 0 -2020.5476 10786.017
|
||||
360 1330.5957 -2105.5746 0 -2017.8582 11501.105
|
||||
370 1452.1996 -2110.9637 0 -2015.2308 11534.951
|
||||
380 1598.8893 -2117.7127 0 -2012.3096 12209.282
|
||||
390 1593.9074 -2114.5133 0 -2009.4386 13050.071
|
||||
400 1580.9099 -2110.9274 0 -2006.7096 12007.149
|
||||
410 1499.3026 -2102.9454 0 -2004.1074 10088.553
|
||||
420 1368.9435 -2091.8877 0 -2001.6433 8465.3083
|
||||
430 1297.2041 -2084.7532 0 -1999.2381 7269.5758
|
||||
440 1450.1063 -2092.2353 0 -1996.6405 7033.8027
|
||||
450 1534.8081 -2094.9394 0 -1993.7608 9081.5997
|
||||
460 1556.639 -2093.5424 0 -1990.9246 12400.015
|
||||
470 1803.1464 -2106.8774 0 -1988.0092 14192.515
|
||||
480 1865.4976 -2108.05 0 -1985.0714 16740.251
|
||||
490 1809.642 -2101.8102 0 -1982.5137 17670.617
|
||||
500 1875.0318 -2103.7815 0 -1980.1744 15726.048
|
||||
510 1835.5401 -2099.0223 0 -1978.0186 13590.87
|
||||
520 1592.2743 -2081.0889 0 -1976.1219 12889.185
|
||||
530 1621.098 -2081.1646 0 -1974.2975 12097.358
|
||||
540 1787.4042 -2090.0335 0 -1972.203 11006.55
|
||||
550 1629.769 -2077.5584 0 -1970.1196 11828.612
|
||||
560 1633.9967 -2075.8478 0 -1968.1303 13013.747
|
||||
570 1867.8884 -2089.0683 0 -1965.9321 12589.17
|
||||
580 1897.3799 -2088.7925 0 -1963.7122 12142.767
|
||||
590 1675.1213 -2072.2289 0 -1961.8004 12668.905
|
||||
600 1852.5707 -2082.1073 0 -1959.9809 11872.082
|
||||
610 1895.1634 -2083.0113 0 -1958.0771 12732.408
|
||||
620 1759.7637 -2072.4168 0 -1956.4085 14720.014
|
||||
630 1867.9005 -2077.9673 0 -1954.8303 15446.507
|
||||
640 1882.4501 -2077.3643 0 -1953.2682 16189.673
|
||||
650 1830.0215 -2072.5142 0 -1951.8743 15952.621
|
||||
660 1989.6605 -2081.7336 0 -1950.5699 14441.731
|
||||
670 2019.3348 -2082.5674 0 -1949.4475 13093.568
|
||||
680 1806.7881 -2067.7448 0 -1948.6365 13695.415
|
||||
690 1860.9944 -2070.6335 0 -1947.9518 13711.769
|
||||
700 2035.4273 -2081.5085 0 -1947.3277 13969.607
|
||||
710 1924.1115 -2073.7877 0 -1946.9451 14669.272
|
||||
720 1925.0897 -2073.7075 0 -1946.8005 14665.913
|
||||
730 1979.7127 -2077.3504 0 -1946.8425 14625.754
|
||||
740 1932.6041 -2074.5197 0 -1947.1173 15051.1
|
||||
750 1873.6645 -2071.0745 0 -1947.5575 14804.579
|
||||
760 1916.3833 -2074.4703 0 -1948.1372 13868.322
|
||||
770 1893.2199 -2073.6709 0 -1948.8647 14320.209
|
||||
780 1868.0258 -2072.8444 0 -1949.6991 13913.255
|
||||
790 1903.3142 -2076.1305 0 -1950.6589 13542.781
|
||||
800 1852.3079 -2073.8193 0 -1951.7102 13663.021
|
||||
810 1874.015 -2076.3795 0 -1952.8394 12583.329
|
||||
820 1897.7242 -2079.181 0 -1954.0779 12629.436
|
||||
830 1810.9511 -2074.7734 0 -1955.3907 13791.194
|
||||
840 1751.9411 -2072.1105 0 -1956.6178 14705.479
|
||||
850 1904.2872 -2083.4009 0 -1957.8652 14745.454
|
||||
860 1916.5803 -2085.6068 0 -1959.2607 14829.039
|
||||
870 1838.661 -2081.9371 0 -1960.7276 14932.396
|
||||
880 1847.5879 -2084.017 0 -1962.219 14581.23
|
||||
890 1850.4293 -2085.7191 0 -1963.7338 13109.312
|
||||
900 1822.6233 -2085.4213 0 -1965.2691 13769.397
|
||||
910 1786.0307 -2084.4806 0 -1966.7407 13450.462
|
||||
920 1823.0469 -2088.3777 0 -1968.1976 12242.2
|
||||
930 1731.0515 -2083.7104 0 -1969.5949 11686.755
|
||||
940 1635.923 -2078.6209 0 -1970.7765 11861.596
|
||||
950 1731.8445 -2085.9611 0 -1971.7933 11269.332
|
||||
960 1735.3582 -2087.1207 0 -1972.7212 11587.883
|
||||
970 1672.4435 -2083.7706 0 -1973.5187 12217.898
|
||||
980 1703.4917 -2086.4744 0 -1974.1757 12431.952
|
||||
990 1733.7211 -2089.007 0 -1974.7155 12829.553
|
||||
1000 1764.9513 -2091.5262 0 -1975.1759 13614.2
|
||||
Loop time of 3.8726 on 1 procs for 1000 steps with 511 atoms
|
||||
|
||||
Pair time (%) = 3.78509 (97.7403)
|
||||
Neigh time (%) = 0.0425732 (1.09934)
|
||||
Comm time (%) = 0.0137811 (0.355861)
|
||||
Outpt time (%) = 0.00131321 (0.0339103)
|
||||
Other time (%) = 0.0298429 (0.770615)
|
||||
|
||||
Nlocal: 511 ave 511 max 511 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 1017 ave 1017 max 1017 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 0 ave 0 max 0 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
FullNghs: 13440 ave 13440 max 13440 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 13440
|
||||
Ave neighs/atom = 26.3014
|
||||
Neighbor list builds = 44
|
||||
Dangerous builds = 0
|
||||
|
||||
# only output atoms near vacancy
|
||||
|
||||
compute coord all coord/atom $r
|
||||
compute coord all coord/atom 2.835
|
||||
dump events all custom 1 dump.prd id type x y z
|
||||
dump_modify events thresh c_coord != 4
|
||||
|
||||
compute patom all pe/atom
|
||||
compute pe all reduce sum c_patom
|
||||
compute satom all stress/atom
|
||||
compute str all reduce sum c_satom[1] c_satom[2] c_satom[3]
|
||||
variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol)
|
||||
|
||||
thermo_style custom step temp pe c_pe press v_press
|
||||
|
||||
compute 1 all event/displace 0.5
|
||||
|
||||
prd 2000 100 10 10 100 1 54985 temp $t min ${etol} ${ftol} ${maxiter} ${maxeval} vel all uniform
|
||||
prd 2000 100 10 10 100 1 54985 temp 1800 min ${etol} ${ftol} ${maxiter} ${maxeval} vel all uniform
|
||||
prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 ${ftol} ${maxiter} ${maxeval} vel all uniform
|
||||
prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 1e-05 ${maxiter} ${maxeval} vel all uniform
|
||||
prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 1e-05 100 ${maxeval} vel all uniform
|
||||
prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 1e-05 100 100 vel all uniform
|
||||
Memory usage per processor = 3.42595 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1000 1764.9513 -2091.5262 -2091.5262 13614.2 -13614.2
|
||||
1010 1764.9513 -2212.5976 -2212.5976 8682.8748 -8682.8748
|
||||
1018 1764.9513 -2213.2997 -2213.2997 8735.7723 -8735.7723
|
||||
Loop time of 0.0826561 on 1 procs for 18 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1000 1764.9513 -2091.5262 -2091.5262 13614.2 -13614.2
|
||||
1010 1768.0231 -2089.8576 -2089.8576 14069.687 -14069.687
|
||||
1020 1840.9705 -2093.0158 -2093.0158 13640.395 -13640.395
|
||||
1030 1755.752 -2090.5439 -2090.5439 13280.689 -13280.689
|
||||
1040 1826.8029 -2092.7589 -2092.7589 13181.779 -13181.779
|
||||
1050 1776.3468 -2091.6533 -2091.6533 13954.866 -13954.866
|
||||
1060 1773.3034 -2090.3356 -2090.3356 13916.088 -13916.088
|
||||
1070 1795.8634 -2090.4918 -2090.4918 13926.917 -13926.917
|
||||
1080 1795.808 -2090.644 -2090.644 14030.734 -14030.734
|
||||
1090 1805.9489 -2091.4575 -2091.4575 14139.145 -14139.145
|
||||
1100 1776.3872 -2090.3308 -2090.3308 13931.217 -13931.217
|
||||
Loop time of 0.398833 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1000 1776.3872 -2090.3308 -2090.3308 13931.217 -13931.217
|
||||
1010 1712.3527 -2086.4783 -2086.4783 13676.101 -13676.101
|
||||
1020 1773.2651 -2090.7926 -2090.7926 11769.858 -11769.858
|
||||
1030 1745.811 -2089.2242 -2089.2242 11082.566 -11082.566
|
||||
1040 1685.4357 -2085.405 -2085.405 11445.939 -11445.939
|
||||
1050 1707.5011 -2086.8974 -2086.8974 11100.371 -11100.371
|
||||
1060 1724.8482 -2087.9616 -2087.9616 11269.4 -11269.4
|
||||
1070 1692.6868 -2085.6478 -2085.6478 12051.435 -12051.435
|
||||
1080 1719.7035 -2087.1262 -2087.1262 11754.86 -11754.86
|
||||
1090 1717.3779 -2086.5464 -2086.5464 10848.031 -10848.031
|
||||
1100 1695.2395 -2084.5596 -2084.5596 10561.497 -10561.497
|
||||
Loop time of 0.404817 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1100 1695.2395 -2084.5596 -2084.5596 10561.497 -10561.497
|
||||
1118 1695.2395 -2213.2819 -2213.2819 8253.375 -8253.375
|
||||
Loop time of 0.0784061 on 1 procs for 18 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1100 1695.2395 -2085.5621 -2085.5621 12052.794 -12052.794
|
||||
1110 1759.7112 -2089.1757 -2089.1757 11420.522 -11420.522
|
||||
1120 1719.3433 -2085.7874 -2085.7874 12104.819 -12104.819
|
||||
1130 1656.7898 -2080.863 -2080.863 11757.729 -11757.729
|
||||
1140 1747.6443 -2085.9116 -2085.9116 11751.355 -11751.355
|
||||
1150 1726.5994 -2083.4603 -2083.4603 11696.227 -11696.227
|
||||
1160 1722.7632 -2082.097 -2082.097 11467.602 -11467.602
|
||||
1170 1859.5796 -2089.9139 -2089.9139 11963.175 -11963.175
|
||||
1180 1821.2672 -2086.1996 -2086.1996 13940.393 -13940.393
|
||||
1190 1724.5395 -2078.7249 -2078.7249 15197.593 -15197.593
|
||||
1200 1876.9955 -2087.6513 -2087.6513 14394.071 -14394.071
|
||||
Loop time of 0.404942 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1200 1876.9955 -2087.6513 -2087.6513 14394.071 -14394.071
|
||||
1216 1876.9955 -2213.3001 -2213.3001 9506.9447 -9506.9447
|
||||
Loop time of 0.069859 on 1 procs for 16 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1200 1876.9955 -2087.6513 -2087.6513 14394.071 -14394.071
|
||||
1210 1748.5027 -2086.5985 -2086.5985 13477.545 -13477.545
|
||||
1220 1873.206 -2090.297 -2090.297 13690.876 -13690.876
|
||||
1230 1799.2263 -2089.1831 -2089.1831 12948.344 -12948.344
|
||||
1240 1755.6743 -2085.2322 -2085.2322 12896.7 -12896.7
|
||||
1250 1799.916 -2084.1788 -2084.1788 12267.266 -12267.266
|
||||
1260 1853.4935 -2086.658 -2086.658 13132.756 -13132.756
|
||||
1270 1707.9154 -2079.6013 -2079.6013 12541.979 -12541.979
|
||||
1280 1865.0991 -2082.8694 -2082.8694 12628.918 -12628.918
|
||||
1290 1792.7221 -2081.4252 -2081.4252 11681.254 -11681.254
|
||||
1300 1774.5114 -2078.7833 -2078.7833 12833.515 -12833.515
|
||||
Loop time of 0.401082 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1200 1774.5114 -2078.7833 -2078.7833 12833.515 -12833.515
|
||||
1210 1880.2753 -2084.7794 -2084.7794 12098.962 -12098.962
|
||||
1220 1818.22 -2079.765 -2079.765 11730.115 -11730.115
|
||||
1230 1776.9489 -2076.1976 -2076.1976 12691.405 -12691.405
|
||||
1240 1917.7053 -2084.6275 -2084.6275 12965.205 -12965.205
|
||||
1250 1902.4756 -2082.8622 -2082.8622 12981.253 -12981.253
|
||||
1260 1773.9381 -2073.7791 -2073.7791 13163.414 -13163.414
|
||||
1270 1831.2137 -2076.9757 -2076.9757 12749.983 -12749.983
|
||||
1280 1909.2985 -2081.5636 -2081.5636 12187.88 -12187.88
|
||||
1290 1783.9267 -2072.8303 -2072.8303 12773.94 -12773.94
|
||||
1300 1796.286 -2073.217 -2073.217 12103.505 -12103.505
|
||||
Loop time of 0.406408 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1300 1796.286 -2073.217 -2073.217 12103.505 -12103.505
|
||||
1316 1796.286 -2213.2427 -2213.2427 8948.5426 -8948.5426
|
||||
Loop time of 0.0667951 on 1 procs for 16 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1300 1796.286 -2087.163 -2087.163 12898.861 -12898.861
|
||||
1310 1822.9931 -2088.4635 -2088.4635 13268.024 -13268.024
|
||||
1320 1786.9809 -2085.6534 -2085.6534 11674.271 -11674.271
|
||||
1330 1790.1957 -2085.4338 -2085.4338 11382.56 -11382.56
|
||||
1340 1726.7764 -2080.7832 -2080.7832 11763.011 -11763.011
|
||||
1350 1765.8778 -2082.8376 -2082.8376 11233.94 -11233.94
|
||||
1360 1774.2034 -2082.7941 -2082.7941 10282.68 -10282.68
|
||||
1370 1666.6126 -2075.0672 -2075.0672 10548.535 -10548.535
|
||||
1380 1680.5297 -2075.2375 -2075.2375 11659.582 -11659.582
|
||||
1390 1793.4394 -2081.7681 -2081.7681 12448.884 -12448.884
|
||||
1400 1905.2561 -2088.1648 -2088.1648 13379.381 -13379.381
|
||||
Loop time of 0.405197 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1400 1905.2561 -2088.1648 -2088.1648 13379.381 -13379.381
|
||||
1420 1905.2561 -2213.3144 -2213.3144 9698.8994 -9698.8994
|
||||
Loop time of 0.0954158 on 1 procs for 20 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1400 1905.2561 -2088.1648 -2088.1648 13379.381 -13379.381
|
||||
1410 1774.4051 -2079.5711 -2079.5711 13488.205 -13488.205
|
||||
1420 1829.4154 -2080.5978 -2080.5978 13751.25 -13751.25
|
||||
1430 1851.2033 -2083.0872 -2083.0872 12498.845 -12498.845
|
||||
1440 1755.8872 -2079.3406 -2079.3406 12452.402 -12452.402
|
||||
1450 1804.3802 -2078.759 -2078.759 13993.109 -13993.109
|
||||
1460 1884.3691 -2083.448 -2083.448 13170.851 -13170.851
|
||||
1470 1839.897 -2085.2586 -2085.2586 13423.334 -13423.334
|
||||
1480 1851.4486 -2087.8651 -2087.8651 13518.48 -13518.48
|
||||
1490 1815.1706 -2088.1191 -2088.1191 13198.588 -13198.588
|
||||
1500 1796.5751 -2087.1636 -2087.1636 13390.796 -13390.796
|
||||
Loop time of 0.404774 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1400 1796.5751 -2087.1636 -2087.1636 13390.796 -13390.796
|
||||
1410 1844.0954 -2089.5757 -2089.5757 12213.93 -12213.93
|
||||
1420 1722.6248 -2080.8706 -2080.8706 11975.191 -11975.191
|
||||
1430 1711.5694 -2079.4182 -2079.4182 12007.431 -12007.431
|
||||
1440 1807.4864 -2084.8985 -2084.8985 11651.207 -11651.207
|
||||
1450 1841.0046 -2086.2416 -2086.2416 11994.885 -11994.885
|
||||
1460 1703.9208 -2076.3752 -2076.3752 12914.67 -12914.67
|
||||
1470 1751.6279 -2078.6616 -2078.6616 12681.322 -12681.322
|
||||
1480 1923.0387 -2088.9994 -2088.9994 12267.054 -12267.054
|
||||
1490 1910.9354 -2087.3393 -2087.3393 12875.768 -12875.768
|
||||
1500 1814.3345 -2080.2802 -2080.2802 13742.56 -13742.56
|
||||
Loop time of 0.408207 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1500 1814.3345 -2080.2802 -2080.2802 13742.56 -13742.56
|
||||
1520 1814.3345 -2213.2885 -2213.2885 9068.2013 -9068.2013
|
||||
Loop time of 0.0946791 on 1 procs for 20 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1500 1814.3345 -2080.2802 -2080.2802 13742.56 -13742.56
|
||||
1510 1861.5673 -2082.7836 -2082.7836 13474.394 -13474.394
|
||||
1520 1809.7911 -2078.8033 -2078.8033 12818.516 -12818.516
|
||||
1530 1755.2845 -2074.6788 -2074.6788 12301.065 -12301.065
|
||||
1540 1845.1966 -2080.0437 -2080.0437 12087.827 -12087.827
|
||||
1550 1860.4567 -2080.5052 -2080.5052 11942.542 -11942.542
|
||||
1560 1801.4846 -2076.1483 -2076.1483 12428.07 -12428.07
|
||||
1570 1816.1026 -2076.6626 -2076.6626 13366.05 -13366.05
|
||||
1580 1889.0795 -2081.0577 -2081.0577 13579.026 -13579.026
|
||||
1590 1816.7327 -2075.9316 -2075.9316 12993.355 -12993.355
|
||||
1600 1881.7661 -2079.9497 -2079.9497 13154.519 -13154.519
|
||||
Loop time of 0.411647 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1600 1881.7661 -2079.9497 -2079.9497 13154.519 -13154.519
|
||||
1620 1881.7661 -2213.3208 -2213.3208 9538.9205 -9538.9205
|
||||
Loop time of 0.0900459 on 1 procs for 20 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1600 1881.7661 -2079.9497 -2079.9497 13154.519 -13154.519
|
||||
1610 1835.3737 -2076.6779 -2076.6779 12898.536 -12898.536
|
||||
1620 1828.8122 -2076.0976 -2076.0976 12367.521 -12367.521
|
||||
1630 1909.4557 -2081.3267 -2081.3267 12174.734 -12174.734
|
||||
1640 1860.7602 -2078.1358 -2078.1358 12273.383 -12273.383
|
||||
1650 1846.435 -2077.312 -2077.312 12169.973 -12169.973
|
||||
1660 1893.7748 -2080.6316 -2080.6316 13083.049 -13083.049
|
||||
1670 1910.9077 -2082.0981 -2082.0981 13382.159 -13382.159
|
||||
1680 1825.8649 -2076.9434 -2076.9434 14129.966 -14129.966
|
||||
1690 1824.78 -2077.3787 -2077.3787 13962.169 -13962.169
|
||||
1700 1847.4368 -2079.4239 -2079.4239 13743.769 -13743.769
|
||||
Loop time of 0.411496 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1700 1847.4368 -2079.4239 -2079.4239 13743.769 -13743.769
|
||||
1719 1847.4368 -2213.3063 -2213.3063 9303.0343 -9303.0343
|
||||
Loop time of 0.0843339 on 1 procs for 19 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1700 1847.4368 -2087.6647 -2087.6647 12760.942 -12760.942
|
||||
1710 1734.6814 -2080.7937 -2080.7937 12962.211 -12962.211
|
||||
1720 1710.2016 -2079.6676 -2079.6676 12111.814 -12111.814
|
||||
1730 1767.796 -2083.8521 -2083.8521 11760.429 -11760.429
|
||||
1740 1830.6146 -2088.3603 -2088.3603 12100.287 -12100.287
|
||||
1750 1818.6121 -2087.9665 -2087.9665 12487.462 -12487.462
|
||||
1760 1800.3385 -2087.1855 -2087.1855 12277.436 -12277.436
|
||||
1770 1794.2396 -2087.2142 -2087.2142 11879.932 -11879.932
|
||||
1780 1758.3735 -2085.267 -2085.267 11711.265 -11711.265
|
||||
1790 1690.8403 -2081.1557 -2081.1557 11307.898 -11307.898
|
||||
1800 1705.9352 -2082.3754 -2082.3754 11796.945 -11796.945
|
||||
Loop time of 0.402617 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1800 1705.9352 -2082.3754 -2082.3754 11796.945 -11796.945
|
||||
1817 1705.9352 -2213.2953 -2213.2953 8328.1057 -8328.1057
|
||||
Loop time of 0.073926 on 1 procs for 17 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1800 1705.9352 -2086.3241 -2086.3241 13691.613 -13691.613
|
||||
1810 1838.3444 -2095.2285 -2095.2285 13740.51 -13740.51
|
||||
1820 1659.2342 -2083.5493 -2083.5493 13816.697 -13816.697
|
||||
1830 1764.203 -2090.5078 -2090.5078 11818.545 -11818.545
|
||||
1840 1824.5859 -2094.4771 -2094.4771 11689.913 -11689.913
|
||||
1850 1554.2092 -2076.5765 -2076.5765 13114.216 -13114.216
|
||||
1860 1621.3196 -2080.7337 -2080.7337 12821.904 -12821.904
|
||||
1870 1819.436 -2093.2901 -2093.2901 11422.922 -11422.922
|
||||
1880 1647.8199 -2081.3802 -2081.3802 12649.571 -12649.571
|
||||
1890 1708.729 -2084.7107 -2084.7107 13622.22 -13622.22
|
||||
1900 2016.2792 -2104.1532 -2104.1532 14301.182 -14301.182
|
||||
Loop time of 0.405959 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1900 2016.2792 -2104.1532 -2104.1532 14301.182 -14301.182
|
||||
1918 2016.2792 -2213.3036 -2213.3036 10463.653 -10463.653
|
||||
Loop time of 0.081908 on 1 procs for 18 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1900 2016.2792 -2104.1532 -2104.1532 14301.182 -14301.182
|
||||
1910 1774.0282 -2082.7355 -2082.7355 13427.246 -13427.246
|
||||
1920 1907.071 -2089.0563 -2089.0563 13241.652 -13241.652
|
||||
1930 1807.249 -2088.8683 -2088.8683 12954.733 -12954.733
|
||||
1940 1759.8304 -2085.5703 -2085.5703 12719.331 -12719.331
|
||||
1950 1879.4877 -2090.1659 -2090.1659 13108.619 -13108.619
|
||||
1960 1732.6399 -2085.1217 -2085.1217 12090.042 -12090.042
|
||||
1970 1805.7391 -2084.8602 -2084.8602 13047.636 -13047.636
|
||||
1980 1762.2623 -2081.7323 -2081.7323 12136.361 -12136.361
|
||||
1990 1888.198 -2086.8875 -2086.8875 13081.416 -13081.416
|
||||
2000 1716.0072 -2080.7323 -2080.7323 12593.867 -12593.867
|
||||
Loop time of 0.404363 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1900 1716.0072 -2080.7323 -2080.7323 12593.867 -12593.867
|
||||
1910 1758.3173 -2082.8511 -2082.8511 12427.317 -12427.317
|
||||
1920 1805.2325 -2085.1868 -2085.1868 12757.457 -12757.457
|
||||
1930 1792.9618 -2083.619 -2083.619 13503.347 -13503.347
|
||||
1940 1801.1953 -2083.4074 -2083.4074 14112.753 -14112.753
|
||||
1950 1836.0788 -2084.96 -2084.96 14151.387 -14151.387
|
||||
1960 1856.2673 -2085.5891 -2085.5891 14431.077 -14431.077
|
||||
1970 1838.7353 -2083.8002 -2083.8002 14410.454 -14410.454
|
||||
1980 1858.3026 -2084.5287 -2084.5287 13894.657 -13894.657
|
||||
1990 1869.6109 -2084.7899 -2084.7899 13517.649 -13517.649
|
||||
2000 1762.9686 -2077.3419 -2077.3419 13790.214 -13790.214
|
||||
Loop time of 0.407885 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2000 1762.9686 -2077.3419 -2077.3419 13790.214 -13790.214
|
||||
2018 1762.9686 -2213.2744 -2213.2744 8719.7774 -8719.7774
|
||||
Loop time of 0.0792379 on 1 procs for 18 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2000 1762.9686 -2077.3419 -2077.3419 13790.214 -13790.214
|
||||
2010 1796.1726 -2079.1236 -2079.1236 12969.272 -12969.272
|
||||
2020 1800.824 -2078.9819 -2078.9819 12656.681 -12656.681
|
||||
2030 1811.9419 -2079.2717 -2079.2717 13576.195 -13576.195
|
||||
2040 1863.0719 -2082.2086 -2082.2086 13853.312 -13853.312
|
||||
2050 1835.4719 -2080.0147 -2080.0147 13560.299 -13560.299
|
||||
2060 1799.3276 -2077.3053 -2077.3053 13140.862 -13140.862
|
||||
2070 1832.1323 -2079.1555 -2079.1555 13428.16 -13428.16
|
||||
2080 1835.2331 -2079.0662 -2079.0662 14276.717 -14276.717
|
||||
2090 1853.312 -2080.0085 -2080.0085 15653.942 -15653.942
|
||||
2100 1893.7057 -2082.4893 -2082.4893 16495.887 -16495.887
|
||||
Loop time of 0.409262 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2100 1893.7057 -2082.4893 -2082.4893 16495.887 -16495.887
|
||||
2120 1893.7057 -2213.31 -2213.31 9619.9705 -9619.9705
|
||||
Loop time of 0.0854859 on 1 procs for 20 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2100 1893.7057 -2082.9637 -2082.9637 12149.243 -12149.243
|
||||
2110 1847.0322 -2079.8 -2079.8 12700.583 -12700.583
|
||||
2120 1835.3859 -2079.0245 -2079.0245 13703.719 -13703.719
|
||||
2130 1844.4758 -2079.6664 -2079.6664 13897.973 -13897.973
|
||||
2140 1842.7138 -2079.6526 -2079.6526 13308.603 -13308.603
|
||||
2150 1850.2994 -2080.32 -2080.32 11761.856 -11761.856
|
||||
2160 1860.4543 -2081.2432 -2081.2432 10575.83 -10575.83
|
||||
2170 1801.9382 -2077.7054 -2077.7054 11552.34 -11552.34
|
||||
2180 1778.4832 -2076.5031 -2076.5031 12291.924 -12291.924
|
||||
2190 1795.7049 -2077.9669 -2077.9669 12905.545 -12905.545
|
||||
2200 1866.2313 -2082.9789 -2082.9789 13325.123 -13325.123
|
||||
Loop time of 0.409066 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2200 1866.2313 -2082.9789 -2082.9789 13325.123 -13325.123
|
||||
2218 1866.2313 -2213.2747 -2213.2747 9436.2647 -9436.2647
|
||||
Loop time of 0.0764279 on 1 procs for 18 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2200 1866.2313 -2082.9789 -2082.9789 13325.123 -13325.123
|
||||
2210 1729.0096 -2086.7073 -2086.7073 12711.066 -12711.066
|
||||
2220 1783.5771 -2085.9921 -2085.9921 12412.287 -12412.287
|
||||
2230 1773.7489 -2084.6394 -2084.6394 11920.082 -11920.082
|
||||
2240 1806.9924 -2085.4997 -2085.4997 11931.524 -11931.524
|
||||
2250 1778.4199 -2084.4813 -2084.4813 11718.165 -11718.165
|
||||
2260 1741.7805 -2081.0247 -2081.0247 12896.049 -12896.049
|
||||
2270 1802.0248 -2081.5405 -2081.5405 12806.844 -12806.844
|
||||
2280 1761.0213 -2079.345 -2079.345 12392.424 -12392.424
|
||||
2290 1874.7024 -2084.6806 -2084.6806 12967.892 -12967.892
|
||||
2300 1773.016 -2083.3451 -2083.3451 12557.602 -12557.602
|
||||
Loop time of 0.40381 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2200 1773.016 -2083.3451 -2083.3451 12557.602 -12557.602
|
||||
2210 1754.3271 -2082.5393 -2082.5393 11845.323 -11845.323
|
||||
2220 1735.7856 -2081.7019 -2081.7019 11197.024 -11197.024
|
||||
2230 1745.7899 -2082.6878 -2082.6878 10290.088 -10290.088
|
||||
2240 1783.4029 -2085.46 -2085.46 10398.174 -10398.174
|
||||
2250 1746.2925 -2083.2856 -2083.2856 11606.704 -11606.704
|
||||
2260 1674.989 -2078.787 -2078.787 11477.748 -11477.748
|
||||
2270 1742.8803 -2083.3535 -2083.3535 11728.746 -11728.746
|
||||
2280 1813.742 -2088.0471 -2088.0471 11766.749 -11766.749
|
||||
2290 1761.9893 -2084.6481 -2084.6481 12135.212 -12135.212
|
||||
2300 1755.15 -2084.1763 -2084.1763 12421.621 -12421.621
|
||||
Loop time of 0.407367 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2300 1755.15 -2084.1763 -2084.1763 12421.621 -12421.621
|
||||
2319 1755.15 -2213.3127 -2213.3127 8669.1055 -8669.1055
|
||||
Loop time of 0.0857038 on 1 procs for 19 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2300 1755.15 -2088.3257 -2088.3257 12659.396 -12659.396
|
||||
2310 1735.1121 -2086.8898 -2086.8898 14017.441 -14017.441
|
||||
2320 1857.3817 -2094.7844 -2094.7844 12919.269 -12919.269
|
||||
2330 1764.5002 -2088.4745 -2088.4745 12758.723 -12758.723
|
||||
2340 1708.2044 -2084.5448 -2084.5448 11530.545 -11530.545
|
||||
2350 1716.2798 -2084.719 -2084.719 10611.498 -10611.498
|
||||
2360 1632.8877 -2078.6877 -2078.6877 10248.136 -10248.136
|
||||
2370 1591.7472 -2075.1919 -2075.1919 9695.8831 -9695.8831
|
||||
2380 1748.7695 -2084.4218 -2084.4218 9907.1273 -9907.1273
|
||||
2390 1827.6168 -2088.2146 -2088.2146 12557.45 -12557.45
|
||||
2400 1815.5439 -2085.9837 -2085.9837 14539.65 -14539.65
|
||||
Loop time of 0.40522 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2400 1815.5439 -2085.9837 -2085.9837 14539.65 -14539.65
|
||||
2417 1815.5439 -2213.2814 -2213.2814 9082.4404 -9082.4404
|
||||
Loop time of 0.0751441 on 1 procs for 17 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2400 1815.5439 -2085.9837 -2085.9837 14539.65 -14539.65
|
||||
2410 1915.7237 -2089.7427 -2089.7427 12770.389 -12770.389
|
||||
2420 1741.0374 -2084.6412 -2084.6412 12546.024 -12546.024
|
||||
2430 1816.3609 -2084.5695 -2084.5695 12524.307 -12524.307
|
||||
2440 1850.7859 -2086.893 -2086.893 11932.085 -11932.085
|
||||
2450 1732.0764 -2081.5387 -2081.5387 12544.68 -12544.68
|
||||
2460 1886.2676 -2086.439 -2086.439 12818.408 -12818.408
|
||||
2470 1721.8063 -2080.6343 -2080.6343 12242.28 -12242.28
|
||||
2480 1829.9216 -2081.9868 -2081.9868 12875.094 -12875.094
|
||||
2490 1798.9573 -2081.3591 -2081.3591 13283.118 -13283.118
|
||||
2500 1877.6923 -2085.9938 -2085.9938 13717.146 -13717.146
|
||||
Loop time of 0.401486 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2400 1877.6923 -2085.9938 -2085.9938 13717.146 -13717.146
|
||||
2410 1805.3325 -2080.8416 -2080.8416 14579.288 -14579.288
|
||||
2420 1801.1726 -2080.2605 -2080.2605 14645.78 -14645.78
|
||||
2430 1865.9245 -2084.2472 -2084.2472 13799.716 -13799.716
|
||||
2440 1878.9171 -2084.9185 -2084.9185 13701.347 -13701.347
|
||||
2450 1790.8157 -2079.0088 -2079.0088 13198.167 -13198.167
|
||||
2460 1801.8082 -2079.6593 -2079.6593 12804.796 -12804.796
|
||||
2470 1797.2233 -2079.2783 -2079.2783 13932.587 -13932.587
|
||||
2480 1769.52 -2077.3565 -2077.3565 13972.364 -13972.364
|
||||
2490 1871.3543 -2083.9764 -2083.9764 13823.979 -13823.979
|
||||
2500 1895.3668 -2085.5282 -2085.5282 14028.193 -14028.193
|
||||
Loop time of 0.407277 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2500 1895.3668 -2085.5282 -2085.5282 14028.193 -14028.193
|
||||
2518 1895.3668 -2213.3171 -2213.3171 9633.2742 -9633.2742
|
||||
Loop time of 0.0790908 on 1 procs for 18 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2500 1895.3668 -2085.5282 -2085.5282 14028.193 -14028.193
|
||||
2510 1869.8104 -2083.9504 -2083.9504 14491.442 -14491.442
|
||||
2520 1803.0741 -2079.7291 -2079.7291 14019.189 -14019.189
|
||||
2530 1823.1788 -2081.2743 -2081.2743 13635.326 -13635.326
|
||||
2540 1800.2867 -2080.0035 -2080.0035 14010.572 -14010.572
|
||||
2550 1828.9783 -2082.1575 -2082.1575 13714.394 -13714.394
|
||||
2560 1881.6485 -2085.976 -2085.976 13058.642 -13058.642
|
||||
2570 1772.4537 -2079.2027 -2079.2027 14080.862 -14080.862
|
||||
2580 1805.2429 -2081.8195 -2081.8195 13640.15 -13640.15
|
||||
2590 1869.3324 -2086.5742 -2086.5742 13047.134 -13047.134
|
||||
2600 1796.867 -2082.4373 -2082.4373 13224.706 -13224.706
|
||||
Loop time of 0.408489 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2600 1796.867 -2082.4373 -2082.4373 13224.706 -13224.706
|
||||
2618 1796.867 -2213.2937 -2213.2937 8958.1498 -8958.1498
|
||||
Loop time of 0.071373 on 1 procs for 18 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2600 1796.867 -2082.4373 -2082.4373 13224.706 -13224.706
|
||||
2610 1802.6643 -2083.342 -2083.342 11994.785 -11994.785
|
||||
2620 1803.9207 -2084.414 -2084.414 11635.164 -11635.164
|
||||
2630 1768.4732 -2083.216 -2083.216 11195.997 -11195.997
|
||||
2640 1817.2134 -2085.3387 -2085.3387 11833.757 -11833.757
|
||||
2650 1850.0509 -2089.7668 -2089.7668 11362.265 -11362.265
|
||||
2660 1708.7921 -2084.9337 -2084.9337 10409.943 -10409.943
|
||||
2670 1752.9645 -2083.0376 -2083.0376 10171.006 -10171.006
|
||||
2680 1733.6815 -2079.8226 -2079.8226 11759.735 -11759.735
|
||||
2690 1777.3162 -2079.4658 -2079.4658 11285.073 -11285.073
|
||||
2700 1780.1943 -2079.2519 -2079.2519 12213.79 -12213.79
|
||||
Loop time of 0.398683 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2600 1780.1943 -2079.2519 -2079.2519 12213.79 -12213.79
|
||||
2610 1746.9585 -2078.0203 -2078.0203 13027.376 -13027.376
|
||||
2620 1857.2789 -2086.1675 -2086.1675 13264.945 -13264.945
|
||||
2630 1891.2521 -2089.2926 -2089.2926 12670.387 -12670.387
|
||||
2640 1796.637 -2083.905 -2083.905 12478.573 -12478.573
|
||||
2650 1741.2685 -2080.9505 -2080.9505 12317.517 -12317.517
|
||||
2660 1805.5574 -2085.7371 -2085.7371 12106.005 -12106.005
|
||||
2670 1771.8977 -2083.9694 -2083.9694 12962.924 -12962.924
|
||||
2680 1711.4061 -2080.288 -2080.288 14121.523 -14121.523
|
||||
2690 1858.0183 -2090.1762 -2090.1762 13291.477 -13291.477
|
||||
2700 1838.5355 -2089.1089 -2089.1089 13702.529 -13702.529
|
||||
Loop time of 0.40357 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2700 1838.5355 -2089.1089 -2089.1089 13702.529 -13702.529
|
||||
2718 1838.5355 -2213.2859 -2213.2859 9238.9808 -9238.9808
|
||||
Loop time of 0.0832069 on 1 procs for 18 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2700 1838.5355 -2089.1089 -2089.1089 13702.529 -13702.529
|
||||
2710 1774.7686 -2085.128 -2085.128 13300.887 -13300.887
|
||||
2720 1839.3884 -2089.5765 -2089.5765 13322.286 -13322.286
|
||||
2730 1848.9734 -2090.4311 -2090.4311 12381.462 -12381.462
|
||||
2740 1652.1266 -2077.6365 -2077.6365 11722.405 -11722.405
|
||||
2750 1673.4321 -2079.0859 -2079.0859 10859.387 -10859.387
|
||||
2760 1736.9228 -2083.1572 -2083.1572 10327.062 -10327.062
|
||||
2770 1735.8621 -2082.8831 -2082.8831 11471.944 -11471.944
|
||||
2780 1802.6631 -2087.0351 -2087.0351 11844.925 -11844.925
|
||||
2790 1797.5979 -2086.437 -2086.437 12050.594 -12050.594
|
||||
2800 1772.4707 -2084.5278 -2084.5278 12885.826 -12885.826
|
||||
Loop time of 0.403676 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2800 1772.4707 -2084.5278 -2084.5278 12885.826 -12885.826
|
||||
2817 1772.4707 -2213.2994 -2213.2994 8788.498 -8788.498
|
||||
Loop time of 0.0722508 on 1 procs for 17 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2800 1772.4707 -2084.5278 -2084.5278 12885.826 -12885.826
|
||||
2810 1788.0397 -2085.2771 -2085.2771 13123.426 -13123.426
|
||||
2820 1831.2464 -2087.8518 -2087.8518 12673.574 -12673.574
|
||||
2830 1743.4114 -2081.7896 -2081.7896 13066.36 -13066.36
|
||||
2840 1755.5989 -2082.2867 -2082.2867 13031.535 -13031.535
|
||||
2850 1871.213 -2089.5583 -2089.5583 13088.117 -13088.117
|
||||
2860 1820.5044 -2085.8967 -2085.8967 14054.93 -14054.93
|
||||
2870 1804.2018 -2084.5559 -2084.5559 14287.296 -14287.296
|
||||
2880 1838.5761 -2086.5677 -2086.5677 13105.322 -13105.322
|
||||
2890 1732.0926 -2079.2996 -2079.2996 12808.515 -12808.515
|
||||
2900 1687.6862 -2076.0516 -2076.0516 11823.268 -11823.268
|
||||
Loop time of 0.426849 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2900 1687.6862 -2076.0516 -2076.0516 11823.268 -11823.268
|
||||
2917 1687.6862 -2213.258 -2213.258 8204.3947 -8204.3947
|
||||
Loop time of 0.0782161 on 1 procs for 17 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2900 1687.6862 -2076.0516 -2076.0516 11823.268 -11823.268
|
||||
2910 1810.0632 -2083.67 -2083.67 10723.225 -10723.225
|
||||
2920 1748.9758 -2079.0976 -2079.0976 12060.108 -12060.108
|
||||
2930 1751.5908 -2078.6657 -2078.6657 12791.425 -12791.425
|
||||
2940 1838.7023 -2083.6783 -2083.6783 13260.13 -13260.13
|
||||
2950 1883.1789 -2085.8378 -2085.8378 13268.034 -13268.034
|
||||
2960 1821.7492 -2081.0324 -2081.0324 13707.928 -13707.928
|
||||
2970 1899.0671 -2085.3931 -2085.3931 14048.633 -14048.633
|
||||
2980 1923.3543 -2086.2737 -2086.2737 14581.955 -14581.955
|
||||
2990 1793.3815 -2077.0772 -2077.0772 14609.194 -14609.194
|
||||
3000 1853.0706 -2080.3808 -2080.3808 14059.98 -14059.98
|
||||
Loop time of 0.405199 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
3000 1853.0706 -2080.3808 -2080.3808 14059.98 -14059.98
|
||||
3019 1853.0706 -2213.315 -2213.315 9346.3242 -9346.3242
|
||||
Loop time of 0.082895 on 1 procs for 19 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
3000 1853.0706 -2080.3808 -2080.3808 14059.98 -14059.98
|
||||
Loop time of 13.0158 on 1 procs for 19 steps with 511 atoms
|
||||
|
||||
PRD stats:
|
||||
Dephase time (%) = 2.81303 (21.6124)
|
||||
Dynamics time (%) = 8.15515 (62.6557)
|
||||
Quench time (%) = 1.6044 (12.3266)
|
||||
Other time (%) = 0.272033 (2.09002)
|
||||
|
||||
Nlocal: 511 ave 511 max 511 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 1017 ave 1017 max 1017 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 0 ave 0 max 0 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
FullNghs: 13428 ave 13428 max 13428 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 13428
|
||||
Ave neighs/atom = 26.2779
|
||||
Neighbor list builds = 97
|
||||
Dangerous builds = 0
|
|
@ -1,13 +0,0 @@
|
|||
LAMMPS (10 Sep 2010)
|
||||
Running on 4 partitions of processors
|
||||
Step CPU Clock Event Correlated Coincident Replica
|
||||
1000 0.000 0 0 0 0 0
|
||||
1100 0.903 400 1 0 1 0
|
||||
1300 2.312 900 2 0 1 3
|
||||
1700 4.773 2200 3 0 1 2
|
||||
1800 5.266 2300 4 1 1 2
|
||||
2100 7.206 3200 5 0 1 0
|
||||
2300 8.650 3700 6 0 1 2
|
||||
2500 10.065 4200 7 0 1 1
|
||||
3000 13.010 5900 8 0 2 1
|
||||
Loop time of 13.0158 on 4 procs for 2000 steps with 511 atoms
|
|
@ -1,731 +0,0 @@
|
|||
LAMMPS (10 Sep 2010)
|
||||
Processor partition = 2
|
||||
# Parallel replica dynamics model for a single vacancy in bulk Si
|
||||
# events occur when a neighboring atom diffuses to the vacant site
|
||||
# run this on multiple partitions as
|
||||
# mpirun -np 4 lmp_g++ -partition 4x1 -in in.prd
|
||||
|
||||
units metal
|
||||
|
||||
atom_style atomic
|
||||
atom_modify map array
|
||||
boundary p p p
|
||||
atom_modify sort 0 0.0
|
||||
|
||||
# temperature
|
||||
|
||||
variable t equal 1800.0
|
||||
|
||||
# coordination number cutoff
|
||||
|
||||
variable r equal 2.835
|
||||
|
||||
# minimization parameters
|
||||
|
||||
variable etol equal 1.0e-5
|
||||
variable ftol equal 1.0e-5
|
||||
variable maxiter equal 100
|
||||
variable maxeval equal 100
|
||||
variable dmax equal 1.0e-1
|
||||
|
||||
# diamond unit cell
|
||||
|
||||
variable a equal 5.431
|
||||
lattice custom $a a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25
|
||||
lattice custom 5.431 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25
|
||||
Lattice spacing in x,y,z = 5.431 5.431 5.431
|
||||
|
||||
region myreg block 0 4 0 4 0 4
|
||||
create_box 1 myreg
|
||||
Created orthogonal box = (0 0 0) to (21.724 21.724 21.724)
|
||||
1 by 1 by 1 processor grid
|
||||
create_atoms 1 region myreg
|
||||
Created 512 atoms
|
||||
|
||||
mass 1 28.06
|
||||
|
||||
group Si type 1
|
||||
512 atoms in group Si
|
||||
|
||||
velocity all create $t 5287287 mom yes rot yes dist gaussian
|
||||
velocity all create 1800 5287287 mom yes rot yes dist gaussian
|
||||
|
||||
# make a vacancy
|
||||
|
||||
group del id 300
|
||||
1 atoms in group del
|
||||
delete_atoms group del
|
||||
Deleted 1 atoms, new total = 511
|
||||
|
||||
pair_style sw
|
||||
pair_coeff * * Si.sw Si
|
||||
|
||||
thermo 10
|
||||
|
||||
fix 1 all nvt temp $t $t 0.1
|
||||
fix 1 all nvt temp 1800 $t 0.1
|
||||
fix 1 all nvt temp 1800 1800 0.1
|
||||
|
||||
timestep 1.0e-3
|
||||
neighbor 1.0 bin
|
||||
neigh_modify every 1 delay 10 check yes
|
||||
|
||||
# equilibrate
|
||||
|
||||
run 1000
|
||||
Memory usage per processor = 1.70934 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 1802.5039 -2211.666 0 -2092.8401 12351.692
|
||||
10 996.01982 -2158.3093 0 -2092.649 14285.475
|
||||
20 590.09928 -2131.1531 0 -2092.2521 12113.964
|
||||
30 1033.01 -2159.2522 0 -2091.1534 6860.4116
|
||||
40 724.76581 -2137.281 0 -2089.5025 5999.4372
|
||||
50 489.66604 -2120.8082 0 -2088.5281 6403.4234
|
||||
60 960.70653 -2150.7394 0 -2087.407 5687.324
|
||||
70 908.41498 -2145.7665 0 -2085.8813 8220.9655
|
||||
80 796.82286 -2137.1227 0 -2084.5941 11307.153
|
||||
90 1245.9045 -2164.9841 0 -2082.8507 11282.071
|
||||
100 1083.0647 -2152.0805 0 -2080.682 12015.018
|
||||
110 846.80459 -2134.8152 0 -2078.9916 11904.208
|
||||
120 1130.5577 -2151.6282 0 -2077.0988 9631.0553
|
||||
130 1011.5223 -2141.5579 0 -2074.8757 9674.727
|
||||
140 828.13015 -2127.6781 0 -2073.0856 10663.754
|
||||
150 1213.6842 -2151.0205 0 -2071.0112 9358.162
|
||||
160 1118.1701 -2142.223 0 -2068.5102 9705.042
|
||||
170 815.94964 -2120.3781 0 -2066.5885 11111.781
|
||||
180 1149.9499 -2140.3762 0 -2064.5684 10362.874
|
||||
190 1265.3227 -2145.3133 0 -2061.8998 10208.885
|
||||
200 967.96035 -2123.4032 0 -2059.5927 11429.676
|
||||
210 1154.8198 -2133.5775 0 -2057.4487 10697.231
|
||||
220 1309.6664 -2141.0968 0 -2054.7601 10123.484
|
||||
230 1123.114 -2126.2814 0 -2052.2427 11010.813
|
||||
240 1262.1761 -2133.0492 0 -2049.8432 10358.728
|
||||
250 1387.1979 -2138.5224 0 -2047.0746 9224.1203
|
||||
260 1099.3995 -2117.0127 0 -2044.5373 9902.009
|
||||
270 1119.6867 -2116.1281 0 -2042.3154 9925.7178
|
||||
280 1412.0178 -2132.6875 0 -2039.6036 8270.5884
|
||||
290 1321.0773 -2123.8202 0 -2036.7313 8809.0223
|
||||
300 1216.0708 -2114.3828 0 -2034.2162 9035.0512
|
||||
310 1359.9122 -2121.2409 0 -2031.5918 7895.5635
|
||||
320 1322.8642 -2116.0313 0 -2028.8245 8661.9299
|
||||
330 1272.4262 -2110.1033 0 -2026.2215 10341.489
|
||||
340 1451.8803 -2119.1983 0 -2023.4865 10343.627
|
||||
350 1488.8525 -2118.6967 0 -2020.5476 10786.017
|
||||
360 1330.5957 -2105.5746 0 -2017.8582 11501.105
|
||||
370 1452.1996 -2110.9637 0 -2015.2308 11534.951
|
||||
380 1598.8893 -2117.7127 0 -2012.3096 12209.282
|
||||
390 1593.9074 -2114.5133 0 -2009.4386 13050.071
|
||||
400 1580.9099 -2110.9274 0 -2006.7096 12007.149
|
||||
410 1499.3026 -2102.9454 0 -2004.1074 10088.553
|
||||
420 1368.9435 -2091.8877 0 -2001.6433 8465.3083
|
||||
430 1297.2041 -2084.7532 0 -1999.2381 7269.5758
|
||||
440 1450.1063 -2092.2353 0 -1996.6405 7033.8027
|
||||
450 1534.8081 -2094.9394 0 -1993.7608 9081.5997
|
||||
460 1556.639 -2093.5424 0 -1990.9246 12400.015
|
||||
470 1803.1464 -2106.8774 0 -1988.0092 14192.515
|
||||
480 1865.4976 -2108.05 0 -1985.0714 16740.251
|
||||
490 1809.642 -2101.8102 0 -1982.5137 17670.617
|
||||
500 1875.0318 -2103.7815 0 -1980.1744 15726.048
|
||||
510 1835.5401 -2099.0223 0 -1978.0186 13590.87
|
||||
520 1592.2743 -2081.0889 0 -1976.1219 12889.185
|
||||
530 1621.098 -2081.1646 0 -1974.2975 12097.358
|
||||
540 1787.4042 -2090.0335 0 -1972.203 11006.55
|
||||
550 1629.769 -2077.5584 0 -1970.1196 11828.612
|
||||
560 1633.9967 -2075.8478 0 -1968.1303 13013.747
|
||||
570 1867.8884 -2089.0683 0 -1965.9321 12589.17
|
||||
580 1897.3799 -2088.7925 0 -1963.7122 12142.767
|
||||
590 1675.1213 -2072.2289 0 -1961.8004 12668.905
|
||||
600 1852.5707 -2082.1073 0 -1959.9809 11872.082
|
||||
610 1895.1634 -2083.0113 0 -1958.0771 12732.408
|
||||
620 1759.7637 -2072.4168 0 -1956.4085 14720.014
|
||||
630 1867.9005 -2077.9673 0 -1954.8303 15446.507
|
||||
640 1882.4501 -2077.3643 0 -1953.2682 16189.673
|
||||
650 1830.0215 -2072.5142 0 -1951.8743 15952.621
|
||||
660 1989.6605 -2081.7336 0 -1950.5699 14441.731
|
||||
670 2019.3348 -2082.5674 0 -1949.4475 13093.568
|
||||
680 1806.7881 -2067.7448 0 -1948.6365 13695.415
|
||||
690 1860.9944 -2070.6335 0 -1947.9518 13711.769
|
||||
700 2035.4273 -2081.5085 0 -1947.3277 13969.607
|
||||
710 1924.1115 -2073.7877 0 -1946.9451 14669.272
|
||||
720 1925.0897 -2073.7075 0 -1946.8005 14665.913
|
||||
730 1979.7127 -2077.3504 0 -1946.8425 14625.754
|
||||
740 1932.6041 -2074.5197 0 -1947.1173 15051.1
|
||||
750 1873.6645 -2071.0745 0 -1947.5575 14804.579
|
||||
760 1916.3833 -2074.4703 0 -1948.1372 13868.322
|
||||
770 1893.2199 -2073.6709 0 -1948.8647 14320.209
|
||||
780 1868.0258 -2072.8444 0 -1949.6991 13913.255
|
||||
790 1903.3142 -2076.1305 0 -1950.6589 13542.781
|
||||
800 1852.3079 -2073.8193 0 -1951.7102 13663.021
|
||||
810 1874.015 -2076.3795 0 -1952.8394 12583.329
|
||||
820 1897.7242 -2079.181 0 -1954.0779 12629.436
|
||||
830 1810.9511 -2074.7734 0 -1955.3907 13791.194
|
||||
840 1751.9411 -2072.1105 0 -1956.6178 14705.479
|
||||
850 1904.2872 -2083.4009 0 -1957.8652 14745.454
|
||||
860 1916.5803 -2085.6068 0 -1959.2607 14829.039
|
||||
870 1838.661 -2081.9371 0 -1960.7276 14932.396
|
||||
880 1847.5879 -2084.017 0 -1962.219 14581.23
|
||||
890 1850.4293 -2085.7191 0 -1963.7338 13109.312
|
||||
900 1822.6233 -2085.4213 0 -1965.2691 13769.397
|
||||
910 1786.0307 -2084.4806 0 -1966.7407 13450.462
|
||||
920 1823.0469 -2088.3777 0 -1968.1976 12242.2
|
||||
930 1731.0515 -2083.7104 0 -1969.5949 11686.755
|
||||
940 1635.923 -2078.6209 0 -1970.7765 11861.596
|
||||
950 1731.8445 -2085.9611 0 -1971.7933 11269.332
|
||||
960 1735.3582 -2087.1207 0 -1972.7212 11587.883
|
||||
970 1672.4435 -2083.7706 0 -1973.5187 12217.898
|
||||
980 1703.4917 -2086.4744 0 -1974.1757 12431.952
|
||||
990 1733.7211 -2089.007 0 -1974.7155 12829.553
|
||||
1000 1764.9513 -2091.5262 0 -1975.1759 13614.2
|
||||
Loop time of 3.86202 on 1 procs for 1000 steps with 511 atoms
|
||||
|
||||
Pair time (%) = 3.77494 (97.745)
|
||||
Neigh time (%) = 0.0425203 (1.10098)
|
||||
Comm time (%) = 0.0136588 (0.353668)
|
||||
Outpt time (%) = 0.00129437 (0.0335154)
|
||||
Other time (%) = 0.0296147 (0.766818)
|
||||
|
||||
Nlocal: 511 ave 511 max 511 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 1017 ave 1017 max 1017 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 0 ave 0 max 0 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
FullNghs: 13440 ave 13440 max 13440 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 13440
|
||||
Ave neighs/atom = 26.3014
|
||||
Neighbor list builds = 44
|
||||
Dangerous builds = 0
|
||||
|
||||
# only output atoms near vacancy
|
||||
|
||||
compute coord all coord/atom $r
|
||||
compute coord all coord/atom 2.835
|
||||
dump events all custom 1 dump.prd id type x y z
|
||||
dump_modify events thresh c_coord != 4
|
||||
|
||||
compute patom all pe/atom
|
||||
compute pe all reduce sum c_patom
|
||||
compute satom all stress/atom
|
||||
compute str all reduce sum c_satom[1] c_satom[2] c_satom[3]
|
||||
variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol)
|
||||
|
||||
thermo_style custom step temp pe c_pe press v_press
|
||||
|
||||
compute 1 all event/displace 0.5
|
||||
|
||||
prd 2000 100 10 10 100 1 54985 temp $t min ${etol} ${ftol} ${maxiter} ${maxeval} vel all uniform
|
||||
prd 2000 100 10 10 100 1 54985 temp 1800 min ${etol} ${ftol} ${maxiter} ${maxeval} vel all uniform
|
||||
prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 ${ftol} ${maxiter} ${maxeval} vel all uniform
|
||||
prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 1e-05 ${maxiter} ${maxeval} vel all uniform
|
||||
prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 1e-05 100 ${maxeval} vel all uniform
|
||||
prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 1e-05 100 100 vel all uniform
|
||||
Memory usage per processor = 3.42595 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1000 1764.9513 -2091.5262 -2091.5262 13614.2 -13614.2
|
||||
1010 1764.9513 -2212.5976 -2212.5976 8682.8748 -8682.8748
|
||||
1018 1764.9513 -2213.2997 -2213.2997 8735.7723 -8735.7723
|
||||
Loop time of 0.0824111 on 1 procs for 18 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1000 1764.9513 -2091.5262 -2091.5262 13614.2 -13614.2
|
||||
1010 1819.2378 -2093.2474 -2093.2474 13531.715 -13531.715
|
||||
1020 1813.3519 -2094.5984 -2094.5984 13263.815 -13263.815
|
||||
1030 1860.9582 -2099.1408 -2099.1408 12526.032 -12526.032
|
||||
1040 1719.5348 -2094.3594 -2094.3594 11973.442 -11973.442
|
||||
1050 1747.6032 -2091.4086 -2091.4086 12303.295 -12303.295
|
||||
1060 1712.9261 -2086.1105 -2086.1105 13343.858 -13343.858
|
||||
1070 1803.4404 -2086.7641 -2086.7641 14986.719 -14986.719
|
||||
1080 1781.4485 -2085.9398 -2085.9398 14338.369 -14338.369
|
||||
1090 1820.0336 -2087.6573 -2087.6573 13616.057 -13616.057
|
||||
1100 1715.8133 -2082.4654 -2082.4654 13193.661 -13193.661
|
||||
Loop time of 0.399556 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1000 1715.8133 -2082.4654 -2082.4654 13193.661 -13193.661
|
||||
1010 1739.9691 -2084.3249 -2084.3249 12648.268 -12648.268
|
||||
1020 1785.2788 -2087.5099 -2087.5099 12368.814 -12368.814
|
||||
1030 1753.9701 -2085.612 -2085.612 12945.536 -12945.536
|
||||
1040 1726.867 -2083.9236 -2083.9236 13616.716 -13616.716
|
||||
1050 1821.8225 -2090.2246 -2090.2246 13092.097 -13092.097
|
||||
1060 1815.5365 -2089.8567 -2089.8567 13780.034 -13780.034
|
||||
1070 1724.7099 -2083.9132 -2083.9132 13602.863 -13602.863
|
||||
1080 1754.4888 -2085.8575 -2085.8575 13133.622 -13133.622
|
||||
1090 1793.6045 -2088.3564 -2088.3564 13163.32 -13163.32
|
||||
1100 1727.8922 -2083.9031 -2083.9031 13038.694 -13038.694
|
||||
Loop time of 0.40741 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1100 1727.8922 -2083.9031 -2083.9031 13038.694 -13038.694
|
||||
1118 1727.8922 -2213.2976 -2213.2976 8480.3214 -8480.3214
|
||||
Loop time of 0.08149 on 1 procs for 18 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1100 1727.8922 -2085.5621 -2085.5621 12277.055 -12277.055
|
||||
1110 1756.6327 -2087.2841 -2087.2841 11368.553 -11368.553
|
||||
1120 1701.1354 -2083.3707 -2083.3707 11164.561 -11164.561
|
||||
1130 1649.8139 -2079.6229 -2079.6229 11450.441 -11450.441
|
||||
1140 1699.8954 -2082.3909 -2082.3909 11535.348 -11535.348
|
||||
1150 1765.3613 -2086.0313 -2086.0313 11925.995 -11925.995
|
||||
1160 1732.4283 -2083.1024 -2083.1024 12804.169 -12804.169
|
||||
1170 1770.4018 -2084.7946 -2084.7946 12978.113 -12978.113
|
||||
1180 1832.0095 -2087.9893 -2087.9893 13155.054 -13155.054
|
||||
1190 1775.2461 -2083.3846 -2083.3846 14138.08 -14138.08
|
||||
1200 1912.8176 -2091.6206 -2091.6206 14075.801 -14075.801
|
||||
Loop time of 0.400708 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1200 1912.8176 -2091.6206 -2091.6206 14075.801 -14075.801
|
||||
1219 1912.8176 -2213.323 -2213.323 9753.9239 -9753.9239
|
||||
Loop time of 0.0879588 on 1 procs for 19 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1200 1912.8176 -2091.6206 -2091.6206 14075.801 -14075.801
|
||||
1210 1791.1869 -2089.4314 -2089.4314 13473.919 -13473.919
|
||||
1220 1778.9267 -2087.2615 -2087.2615 13739.455 -13739.455
|
||||
1230 1865.1198 -2090.7879 -2090.7879 12588.104 -12588.104
|
||||
1240 1759.0389 -2087.3561 -2087.3561 12335.042 -12335.042
|
||||
1250 1870.6206 -2091.2848 -2091.2848 12895.105 -12895.105
|
||||
1260 1862.5179 -2094.7315 -2094.7315 12098.522 -12098.522
|
||||
1270 1669.1055 -2085.4484 -2085.4484 11424.528 -11424.528
|
||||
1280 1820.863 -2086.0862 -2086.0862 12314.591 -12314.591
|
||||
1290 1835.1062 -2087.6906 -2087.6906 11781.843 -11781.843
|
||||
1300 1817.4069 -2088.158 -2088.158 11477.319 -11477.319
|
||||
Loop time of 0.400583 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1200 1817.4069 -2088.158 -2088.158 11477.319 -11477.319
|
||||
1210 1785.366 -2085.3845 -2085.3845 11333.481 -11333.481
|
||||
1220 1735.7669 -2081.4513 -2081.4513 9901.2553 -9901.2553
|
||||
1230 1682.6307 -2077.2188 -2077.2188 9626.947 -9626.947
|
||||
1240 1728.0753 -2079.3709 -2079.3709 10498.108 -10498.108
|
||||
1250 1815.6783 -2084.1815 -2084.1815 11957.739 -11957.739
|
||||
1260 1812.1974 -2082.978 -2082.978 13040.779 -13040.779
|
||||
1270 1793.5848 -2080.8035 -2080.8035 13075.548 -13075.548
|
||||
1280 1858.6019 -2084.1626 -2084.1626 12031.094 -12031.094
|
||||
1290 1873.3607 -2084.2555 -2084.2555 12440.634 -12440.634
|
||||
1300 1855.6542 -2082.3133 -2082.3133 13072.26 -13072.26
|
||||
Loop time of 0.404732 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1300 1855.6542 -2082.3133 -2082.3133 13072.26 -13072.26
|
||||
1319 1855.6542 -2213.3073 -2213.3073 9358.0717 -9358.0717
|
||||
Loop time of 0.0833669 on 1 procs for 19 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1300 1855.6542 -2087.163 -2087.163 13306.606 -13306.606
|
||||
1310 1847.0104 -2085.9117 -2085.9117 13831.059 -13831.059
|
||||
1320 1821.9089 -2083.6534 -2083.6534 13315.577 -13315.577
|
||||
1330 1837.6483 -2084.1326 -2084.1326 12108.286 -12108.286
|
||||
1340 1751.5492 -2077.923 -2077.923 11366.904 -11366.904
|
||||
1350 1737.9508 -2076.4759 -2076.4759 10019.736 -10019.736
|
||||
1360 1793.2086 -2079.484 -2079.484 9276.4821 -9276.4821
|
||||
1370 1783.8893 -2078.2076 -2078.2076 10007.533 -10007.533
|
||||
1380 1710.0898 -2072.6513 -2072.6513 11000.817 -11000.817
|
||||
1390 1826.9639 -2079.6043 -2079.6043 11641.706 -11641.706
|
||||
1400 1872.7191 -2081.8353 -2081.8353 13073.794 -13073.794
|
||||
Loop time of 0.407897 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1400 1872.7191 -2081.8353 -2081.8353 13073.794 -13073.794
|
||||
1419 1872.7191 -2213.2913 -2213.2913 9474.1695 -9474.1695
|
||||
Loop time of 0.083143 on 1 procs for 19 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1400 1872.7191 -2081.8353 -2081.8353 13073.794 -13073.794
|
||||
1410 1786.7702 -2081.1802 -2081.1802 13660.592 -13660.592
|
||||
1420 1769.4554 -2078.4675 -2078.4675 13618.424 -13618.424
|
||||
1430 1827.6814 -2079.5734 -2079.5734 13362.845 -13362.845
|
||||
1440 1719.9736 -2073.5901 -2073.5901 13504.886 -13504.886
|
||||
1450 1830.1696 -2074.8242 -2074.8242 14776.946 -14776.946
|
||||
1460 1857.7603 -2077.899 -2077.899 13865.35 -13865.35
|
||||
1470 1854.2545 -2080.7823 -2080.7823 12531.918 -12531.918
|
||||
1480 1766.2046 -2077.8774 -2077.8774 12393.929 -12393.929
|
||||
1490 1761.4143 -2074.6139 -2074.6139 13084.551 -13084.551
|
||||
1500 1825.4626 -2075.5562 -2075.5562 13605.18 -13605.18
|
||||
Loop time of 0.411314 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1400 1825.4626 -2075.5562 -2075.5562 13605.18 -13605.18
|
||||
1410 1884.0819 -2078.701 -2078.701 13442.359 -13442.359
|
||||
1420 1872.6531 -2077.3178 -2077.3178 13573.731 -13573.731
|
||||
1430 1872.973 -2076.8189 -2076.8189 13508.422 -13508.422
|
||||
1440 1878.5594 -2076.7714 -2076.7714 12908.412 -12908.412
|
||||
1450 1850.5046 -2074.5967 -2074.5967 13159.712 -13159.712
|
||||
1460 1914.1141 -2078.5628 -2078.5628 12407.852 -12407.852
|
||||
1470 1857.2255 -2074.7062 -2074.7062 12005.587 -12005.587
|
||||
1480 1779.7172 -2069.5645 -2069.5645 11735.8 -11735.8
|
||||
1490 1835.6711 -2073.2281 -2073.2281 11433.734 -11433.734
|
||||
1500 1886.5398 -2076.6018 -2076.6018 12767.753 -12767.753
|
||||
Loop time of 0.407578 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1500 1886.5398 -2076.6018 -2076.6018 12767.753 -12767.753
|
||||
1519 1886.5398 -2213.3157 -2213.3157 9574.6829 -9574.6829
|
||||
Loop time of 0.085767 on 1 procs for 19 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1500 1886.5398 -2076.6018 -2076.6018 12767.753 -12767.753
|
||||
1510 1837.4263 -2073.4744 -2073.4744 14084.489 -14084.489
|
||||
1520 1881.6317 -2076.5682 -2076.5682 15206.984 -15206.984
|
||||
1530 2014.91 -2085.7033 -2085.7033 16139.498 -16139.498
|
||||
1540 1939.8504 -2081.3506 -2081.3506 16318.524 -16318.524
|
||||
1550 1918.2957 -2080.7423 -2080.7423 14753.262 -14753.262
|
||||
1560 1917.5479 -2081.6617 -2081.6617 13793.844 -13793.844
|
||||
1570 1881.2015 -2080.3879 -2080.3879 12378.607 -12378.607
|
||||
1580 1780.2825 -2074.8721 -2074.8721 11855.074 -11855.074
|
||||
1590 1794.5197 -2076.8941 -2076.8941 12493.037 -12493.037
|
||||
1600 1827.5395 -2080.1465 -2080.1465 12167.977 -12167.977
|
||||
Loop time of 0.411046 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1600 1827.5395 -2080.1465 -2080.1465 12167.977 -12167.977
|
||||
1618 1827.5395 -2213.2886 -2213.2886 9165.4928 -9165.4928
|
||||
Loop time of 0.068053 on 1 procs for 18 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1600 1827.5395 -2080.1465 -2080.1465 12167.977 -12167.977
|
||||
1610 1776.5777 -2077.8381 -2077.8381 11792.617 -11792.617
|
||||
1620 1808.7495 -2080.9613 -2080.9613 12166.045 -12166.045
|
||||
1630 1873.6933 -2086.2878 -2086.2878 12862.254 -12862.254
|
||||
1640 1789.9125 -2081.8308 -2081.8308 13181.26 -13181.26
|
||||
1650 1766.9021 -2081.3252 -2081.3252 13554.202 -13554.202
|
||||
1660 1826.7423 -2086.2422 -2086.2422 13076.865 -13076.865
|
||||
1670 1818.0463 -2086.6711 -2086.6711 12349.806 -12349.806
|
||||
1680 1707.4648 -2080.3046 -2080.3046 12320.035 -12320.035
|
||||
1690 1766.1538 -2084.9966 -2084.9966 11616.707 -11616.707
|
||||
1700 1794.7226 -2087.6647 -2087.6647 12398.897 -12398.897
|
||||
Loop time of 0.403779 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1700 1794.7226 -2087.6647 -2087.6647 12398.897 -12398.897
|
||||
1719 1794.7226 -2213.2878 -2213.2878 8932.017 -8932.017
|
||||
Loop time of 0.0876639 on 1 procs for 19 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1700 1794.7226 -2087.6647 -2087.6647 12398.897 -12398.897
|
||||
1710 1708.1668 -2082.6759 -2082.6759 13411.842 -13411.842
|
||||
1720 1728.0552 -2084.5976 -2084.5976 11943.19 -11943.19
|
||||
1730 1778.7136 -2088.4725 -2088.4725 11609.722 -11609.722
|
||||
1740 1738.6395 -2086.3169 -2086.3169 12488.055 -12488.055
|
||||
1750 1726.2202 -2085.9032 -2085.9032 13358.698 -13358.698
|
||||
1760 1769.9502 -2089.116 -2089.116 13419.859 -13419.859
|
||||
1770 1791.7387 -2090.8471 -2090.8471 13164.614 -13164.614
|
||||
1780 1791.1611 -2091.0916 -2091.0916 13248.484 -13248.484
|
||||
1790 1784.3829 -2090.9253 -2090.9253 13533.256 -13533.256
|
||||
1800 1711.0215 -2086.3241 -2086.3241 13726.547 -13726.547
|
||||
Loop time of 0.403737 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1800 1711.0215 -2086.3241 -2086.3241 13726.547 -13726.547
|
||||
1817 1711.0215 -2213.2911 -2213.2911 8363.9684 -8363.9684
|
||||
Loop time of 0.0717931 on 1 procs for 17 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1800 1711.0215 -2086.3241 -2086.3241 13726.547 -13726.547
|
||||
1810 1723.9787 -2087.3167 -2087.3167 13692.211 -13692.211
|
||||
1820 1817.3762 -2093.5379 -2093.5379 12798.158 -12798.158
|
||||
1830 1817.1145 -2093.5962 -2093.5962 12513.323 -12513.323
|
||||
1840 1674.7131 -2084.2672 -2084.2672 12636.802 -12636.802
|
||||
1850 1665.0535 -2083.5668 -2083.5668 11935.487 -11935.487
|
||||
1860 1747.01 -2088.7523 -2088.7523 11330.04 -11330.04
|
||||
1870 1695.8643 -2085.0465 -2085.0465 11173.678 -11173.678
|
||||
1880 1718.4846 -2086.1048 -2086.1048 11156.069 -11156.069
|
||||
1890 1713.6873 -2085.2259 -2085.2259 11674.731 -11674.731
|
||||
1900 1718.085 -2084.8514 -2084.8514 12035.048 -12035.048
|
||||
Loop time of 0.405867 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1900 1718.085 -2084.8514 -2084.8514 12035.048 -12035.048
|
||||
1918 1718.085 -2213.2988 -2213.2988 8414.4676 -8414.4676
|
||||
Loop time of 0.0806289 on 1 procs for 18 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1900 1718.085 -2084.8514 -2084.8514 12035.048 -12035.048
|
||||
1910 1793.2322 -2083.6327 -2083.6327 13288.48 -13288.48
|
||||
1920 1727.7794 -2078.0914 -2078.0914 12888.134 -12888.134
|
||||
1930 1912.2241 -2084.6701 -2084.6701 13474.49 -13474.49
|
||||
1940 1832.9231 -2086.1226 -2086.1226 12319.217 -12319.217
|
||||
1950 1822.842 -2086.9261 -2086.9261 13136.097 -13136.097
|
||||
1960 1782.9637 -2085.1432 -2085.1432 12187.624 -12187.624
|
||||
1970 1753.4226 -2081.4113 -2081.4113 13150.587 -13150.587
|
||||
1980 1853.5974 -2084.2683 -2084.2683 12547.654 -12547.654
|
||||
1990 1871.645 -2088.347 -2088.347 13969.401 -13969.401
|
||||
2000 1800.9624 -2087.837 -2087.837 13177.288 -13177.288
|
||||
Loop time of 0.405071 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1900 1800.9624 -2087.837 -2087.837 13177.288 -13177.288
|
||||
1910 1710.5536 -2081.292 -2081.292 13401.971 -13401.971
|
||||
1920 1670.0325 -2077.9688 -2077.9688 12625.54 -12625.54
|
||||
1930 1719.2125 -2080.407 -2080.407 12379.815 -12379.815
|
||||
1940 1833.2077 -2086.9988 -2086.9988 12258.809 -12258.809
|
||||
1950 1840.7671 -2086.5719 -2086.5719 12677.905 -12677.905
|
||||
1960 1802.8764 -2083.2325 -2083.2325 12902.499 -12902.499
|
||||
1970 1813.8827 -2083.1592 -2083.1592 13386.118 -13386.118
|
||||
1980 1831.3863 -2083.5345 -2083.5345 13491.623 -13491.623
|
||||
1990 1847.0481 -2083.8451 -2083.8451 12706.426 -12706.426
|
||||
2000 1872.4408 -2084.874 -2084.874 11429.205 -11429.205
|
||||
Loop time of 0.410325 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2000 1872.4408 -2084.874 -2084.874 11429.205 -11429.205
|
||||
2021 1872.4408 -2213.3226 -2213.3226 9475.104 -9475.104
|
||||
Loop time of 0.0986221 on 1 procs for 21 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2000 1872.4408 -2084.874 -2084.874 11429.205 -11429.205
|
||||
2010 1765.2948 -2077.2433 -2077.2433 12146.16 -12146.16
|
||||
2020 1757.8432 -2076.1983 -2076.1983 12504.09 -12504.09
|
||||
2030 1813.1051 -2079.2312 -2079.2312 11436.942 -11436.942
|
||||
2040 1826.7944 -2079.521 -2079.521 11478.147 -11478.147
|
||||
2050 1806.837 -2077.6208 -2077.6208 12373.568 -12373.568
|
||||
2060 1849.089 -2079.856 -2079.856 13074.725 -13074.725
|
||||
2070 1818.256 -2077.308 -2077.308 13032.274 -13032.274
|
||||
2080 1771.8222 -2073.7601 -2073.7601 13645.475 -13645.475
|
||||
2090 1909.9579 -2082.3796 -2082.3796 13751.485 -13751.485
|
||||
2100 1975.4045 -2086.2999 -2086.2999 14179.349 -14179.349
|
||||
Loop time of 0.409671 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2100 1975.4045 -2086.2999 -2086.2999 14179.349 -14179.349
|
||||
2119 1975.4045 -2213.3085 -2213.3085 10184.77 -10184.77
|
||||
Loop time of 0.0794539 on 1 procs for 19 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2100 1975.4045 -2082.9637 -2082.9637 12710.356 -12710.356
|
||||
2110 1868.4161 -2075.7329 -2075.7329 12966.332 -12966.332
|
||||
2120 1798.1017 -2071.0269 -2071.0269 12328.302 -12328.302
|
||||
2130 1848.2629 -2074.2884 -2074.2884 12341.548 -12341.548
|
||||
2140 1862.7086 -2075.2436 -2075.2436 13004.344 -13004.344
|
||||
2150 1862.3015 -2075.3023 -2075.3023 12790.451 -12790.451
|
||||
2160 1903.324 -2078.2038 -2078.2038 11734.028 -11734.028
|
||||
2170 1854.7871 -2075.3256 -2075.3256 11859.837 -11859.837
|
||||
2180 1825.8707 -2073.8281 -2073.8281 13166.464 -13166.464
|
||||
2190 1894.2186 -2078.8152 -2078.8152 13494.086 -13494.086
|
||||
2200 1950.2952 -2083.1832 -2083.1832 12303.724 -12303.724
|
||||
Loop time of 0.413296 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2200 1950.2952 -2083.1832 -2083.1832 12303.724 -12303.724
|
||||
2222 1950.2952 -2213.3198 -2213.3198 10002.569 -10002.569
|
||||
Loop time of 0.100124 on 1 procs for 22 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2200 1950.2952 -2083.1832 -2083.1832 12303.724 -12303.724
|
||||
2210 1769.771 -2089.6643 -2089.6643 12302.911 -12302.911
|
||||
2220 1770.8889 -2088.4834 -2088.4834 12656.727 -12656.727
|
||||
2230 1813.6417 -2090.1493 -2090.1493 12982.815 -12982.815
|
||||
2240 1692.7818 -2083.7862 -2083.7862 13008.705 -13008.705
|
||||
2250 1827.7114 -2086.3237 -2086.3237 12916.999 -12916.999
|
||||
2260 1691.4508 -2079.8213 -2079.8213 12850.565 -12850.565
|
||||
2270 1798.6086 -2080.3442 -2080.3442 13878.31 -13878.31
|
||||
2280 1794.1974 -2080.5532 -2080.5532 13988.43 -13988.43
|
||||
2290 1730.8266 -2076.5209 -2076.5209 14913.737 -14913.737
|
||||
2300 1833.1591 -2079.2373 -2079.2373 14690.562 -14690.562
|
||||
Loop time of 0.409164 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2200 1833.1591 -2079.2373 -2079.2373 14690.562 -14690.562
|
||||
2210 1853.3231 -2081.1489 -2081.1489 12693.533 -12693.533
|
||||
2220 1825.1492 -2079.9344 -2079.9344 12869.745 -12869.745
|
||||
2230 1807.4181 -2079.4417 -2079.4417 12015.847 -12015.847
|
||||
2240 1760.6729 -2077.0282 -2077.0282 11049.918 -11049.918
|
||||
2250 1745.0921 -2076.6006 -2076.6006 11852.562 -11852.562
|
||||
2260 1845.1183 -2083.7716 -2083.7716 12522.198 -12522.198
|
||||
2270 1848.7947 -2084.6456 -2084.6456 13780.446 -13780.446
|
||||
2280 1771.56 -2080.214 -2080.214 15118.29 -15118.29
|
||||
2290 1810.9084 -2083.4423 -2083.4423 13697.379 -13697.379
|
||||
2300 1874.5715 -2088.3257 -2088.3257 13479.591 -13479.591
|
||||
Loop time of 0.406297 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2300 1874.5715 -2088.3257 -2088.3257 13479.591 -13479.591
|
||||
2318 1874.5715 -2213.2825 -2213.2825 9487.1289 -9487.1289
|
||||
Loop time of 0.0681179 on 1 procs for 18 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2300 1874.5715 -2088.3257 -2088.3257 13479.591 -13479.591
|
||||
2310 1799.9066 -2084.1365 -2084.1365 13764.662 -13764.662
|
||||
2320 1806.3902 -2085.2995 -2085.2995 13501.488 -13501.488
|
||||
2330 1809.6795 -2086.2598 -2086.2598 13038.078 -13038.078
|
||||
2340 1728.7746 -2081.6123 -2081.6123 12506.517 -12506.517
|
||||
2350 1749.5618 -2083.5764 -2083.5764 11892.613 -11892.613
|
||||
2360 1764.9524 -2085.1076 -2085.1076 11816.029 -11816.029
|
||||
2370 1725.4759 -2082.9357 -2082.9357 12073.491 -12073.491
|
||||
2380 1776.5011 -2086.6482 -2086.6482 12089.877 -12089.877
|
||||
2390 1790.7081 -2087.8936 -2087.8936 12491.991 -12491.991
|
||||
2400 1718.6191 -2083.3981 -2083.3981 12564.395 -12564.395
|
||||
Loop time of 0.407336 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2400 1718.6191 -2083.3981 -2083.3981 12564.395 -12564.395
|
||||
2417 1718.6191 -2213.2938 -2213.2938 8416.0699 -8416.0699
|
||||
Loop time of 0.070313 on 1 procs for 17 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2400 1718.6191 -2083.3981 -2083.3981 12564.395 -12564.395
|
||||
2410 1783.1812 -2082.5143 -2082.5143 12488.592 -12488.592
|
||||
2420 1740.6277 -2078.7813 -2078.7813 13656.427 -13656.427
|
||||
2430 1843.4455 -2081.8167 -2081.8167 14136.267 -14136.267
|
||||
2440 1784.5508 -2080.9749 -2080.9749 12677.88 -12677.88
|
||||
2450 1772.8791 -2079.3362 -2079.3362 13511.342 -13511.342
|
||||
2460 1808.4916 -2080.0209 -2080.0209 13578.29 -13578.29
|
||||
2470 1806.8503 -2080.5826 -2080.5826 13865.598 -13865.598
|
||||
2480 1773.5282 -2078.9234 -2078.9234 12934.632 -12934.632
|
||||
2490 1831.8516 -2081.1045 -2081.1045 13293.179 -13293.179
|
||||
2500 1761.2282 -2078.6184 -2078.6184 12685.303 -12685.303
|
||||
Loop time of 0.403626 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2400 1761.2282 -2078.6184 -2078.6184 12685.303 -12685.303
|
||||
2410 1865.9955 -2085.5849 -2085.5849 12418.549 -12418.549
|
||||
2420 1858.6339 -2085.2406 -2085.2406 12294.6 -12294.6
|
||||
2430 1758.9969 -2078.8937 -2078.8937 12480.947 -12480.947
|
||||
2440 1840.6222 -2084.5641 -2084.5641 11944.258 -11944.258
|
||||
2450 1818.6705 -2083.5453 -2083.5453 11142.112 -11142.112
|
||||
2460 1653.6497 -2073.2015 -2073.2015 10876.683 -10876.683
|
||||
2470 1712.3081 -2077.637 -2077.637 10812.088 -10812.088
|
||||
2480 1821.2072 -2085.4884 -2085.4884 10444.81 -10444.81
|
||||
2490 1722.8782 -2079.8162 -2079.8162 12584.047 -12584.047
|
||||
2500 1749.4477 -2082.4239 -2082.4239 13138.948 -13138.948
|
||||
Loop time of 0.407716 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2500 1749.4477 -2082.4239 -2082.4239 13138.948 -13138.948
|
||||
2522 1749.4477 -2213.3181 -2213.3181 8629.9873 -8629.9873
|
||||
Loop time of 0.091486 on 1 procs for 22 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2500 1749.4477 -2085.5282 -2085.5282 13026.011 -13026.011
|
||||
2510 1847.5881 -2092.971 -2092.971 11626.051 -11626.051
|
||||
2520 1756.1279 -2088.0134 -2088.0134 11851.217 -11851.217
|
||||
2530 1632.9814 -2080.8808 -2080.8808 12087.856 -12087.856
|
||||
2540 1673.5799 -2084.3724 -2084.3724 11214.772 -11214.772
|
||||
2550 1691.2987 -2086.2212 -2086.2212 10888.491 -10888.491
|
||||
2560 1652.2967 -2084.1605 -2084.1605 11411.934 -11411.934
|
||||
2570 1743.6642 -2090.5705 -2090.5705 11308.438 -11308.438
|
||||
2580 1718.418 -2089.1864 -2089.1864 12259.871 -12259.871
|
||||
2590 1719.7172 -2089.4648 -2089.4648 13337.02 -13337.02
|
||||
2600 1791.7534 -2094.3153 -2094.3153 13816.645 -13816.645
|
||||
Loop time of 0.407358 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2600 1791.7534 -2094.3153 -2094.3153 13816.645 -13816.645
|
||||
2616 1791.7534 -2213.2887 -2213.2887 8922.5524 -8922.5524
|
||||
Loop time of 0.0690961 on 1 procs for 16 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2600 1791.7534 -2094.3153 -2094.3153 13816.645 -13816.645
|
||||
2610 1830.4835 -2084.3182 -2084.3182 12861.619 -12861.619
|
||||
2620 1769.7016 -2082.3952 -2082.3952 12728.134 -12728.134
|
||||
2630 1844.7689 -2085.411 -2085.411 13489.575 -13489.575
|
||||
2640 1838.041 -2088.023 -2088.023 12178.747 -12178.747
|
||||
2650 1773.4583 -2086.3884 -2086.3884 12294.504 -12294.504
|
||||
2660 1802.1971 -2086.6509 -2086.6509 12616.41 -12616.41
|
||||
2670 1750.3937 -2083.4939 -2083.4939 12473.23 -12473.23
|
||||
2680 1773.9202 -2081.8494 -2081.8494 13591.569 -13591.569
|
||||
2690 1823.2947 -2083.454 -2083.454 13427.02 -13427.02
|
||||
2700 1752.2886 -2080.3613 -2080.3613 12790.155 -12790.155
|
||||
Loop time of 0.402919 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2600 1752.2886 -2080.3613 -2080.3613 12790.155 -12790.155
|
||||
2610 1747.3086 -2080.0268 -2080.0268 11842.898 -11842.898
|
||||
2620 1756.8501 -2080.5841 -2080.5841 11650.923 -11650.923
|
||||
2630 1747.7557 -2079.8425 -2079.8425 11330.938 -11330.938
|
||||
2640 1755.4611 -2080.1294 -2080.1294 11951.432 -11951.432
|
||||
2650 1796.0637 -2082.5176 -2082.5176 12140.389 -12140.389
|
||||
2660 1773.9674 -2080.712 -2080.712 13347.273 -13347.273
|
||||
2670 1862.117 -2086.1376 -2086.1376 14170.648 -14170.648
|
||||
2680 1911.7101 -2089.049 -2089.049 14196.35 -14196.35
|
||||
2690 1811.8014 -2082.1976 -2082.1976 14254.813 -14254.813
|
||||
2700 1824.6227 -2082.814 -2082.814 14492.429 -14492.429
|
||||
Loop time of 0.405005 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2700 1824.6227 -2082.814 -2082.814 14492.429 -14492.429
|
||||
2717 1824.6227 -2213.2652 -2213.2652 9144.515 -9144.515
|
||||
Loop time of 0.0782719 on 1 procs for 17 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2700 1824.6227 -2082.814 -2082.814 14492.429 -14492.429
|
||||
2710 1899.9842 -2087.5754 -2087.5754 14396.883 -14396.883
|
||||
2720 1831.8355 -2082.9558 -2082.9558 14576.427 -14576.427
|
||||
2730 1791.3788 -2080.2118 -2080.2118 14051.507 -14051.507
|
||||
2740 1827.7221 -2082.5277 -2082.5277 13104.608 -13104.608
|
||||
2750 1812.4592 -2081.4575 -2081.4575 12891.571 -12891.571
|
||||
2760 1773.9654 -2078.8585 -2078.8585 13099.073 -13099.073
|
||||
2770 1805.6317 -2080.8621 -2080.8621 12315.736 -12315.736
|
||||
2780 1803.1617 -2080.6043 -2080.6043 11644.637 -11644.637
|
||||
2790 1717.1009 -2074.8069 -2074.8069 11760.938 -11760.938
|
||||
2800 1735.4119 -2075.7987 -2075.7987 12827.546 -12827.546
|
||||
Loop time of 0.406528 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2800 1735.4119 -2075.7987 -2075.7987 12827.546 -12827.546
|
||||
2819 1735.4119 -2213.3013 -2213.3013 8530.1318 -8530.1318
|
||||
Loop time of 0.0863309 on 1 procs for 19 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2800 1735.4119 -2075.7987 -2075.7987 12827.546 -12827.546
|
||||
2810 1802.2056 -2079.855 -2079.855 13919.562 -13919.562
|
||||
2820 1940.1885 -2088.5707 -2088.5707 14470.417 -14470.417
|
||||
2830 1933.0396 -2087.8198 -2087.8198 14840.734 -14840.734
|
||||
2840 1844.1755 -2081.8479 -2081.8479 14604.061 -14604.061
|
||||
2850 1837.3212 -2081.3583 -2081.3583 14352.808 -14352.808
|
||||
2860 1826.4544 -2080.6436 -2080.6436 13623.339 -13623.339
|
||||
2870 1838.1223 -2081.4645 -2081.4645 12763.961 -12763.961
|
||||
2880 1790.3185 -2078.404 -2078.404 12533.594 -12533.594
|
||||
2890 1791.5839 -2078.5836 -2078.5836 13205.719 -13205.719
|
||||
2900 1837.4548 -2081.7215 -2081.7215 13683.351 -13683.351
|
||||
Loop time of 0.403748 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2900 1837.4548 -2081.7215 -2081.7215 13683.351 -13683.351
|
||||
2918 1837.4548 -2213.2997 -2213.2997 9235.1507 -9235.1507
|
||||
Loop time of 0.0722511 on 1 procs for 18 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2900 1837.4548 -2081.7215 -2081.7215 13683.351 -13683.351
|
||||
2910 1814.6656 -2080.3673 -2080.3673 14429.667 -14429.667
|
||||
2920 1907.2868 -2086.7045 -2086.7045 14525.85 -14525.85
|
||||
2930 1906.7527 -2087.0631 -2087.0631 14293.074 -14293.074
|
||||
2940 1859.239 -2084.5047 -2084.5047 13134.716 -13134.716
|
||||
2950 1790.1922 -2080.6548 -2080.6548 12058.463 -12058.463
|
||||
2960 1692.7243 -2074.9055 -2074.9055 12611.244 -12611.244
|
||||
2970 1787.0958 -2081.7786 -2081.7786 11928.751 -11928.751
|
||||
2980 1787.3509 -2082.4521 -2082.4521 11435.785 -11435.785
|
||||
2990 1725.6798 -2079.0412 -2079.0412 12294.304 -12294.304
|
||||
3000 1709.8977 -2078.5866 -2078.5866 13352.743 -13352.743
|
||||
Loop time of 0.402853 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
3000 1709.8977 -2078.5866 -2078.5866 13352.743 -13352.743
|
||||
3021 1709.8977 -2213.306 -2213.306 8358.7077 -8358.7077
|
||||
Loop time of 0.0926712 on 1 procs for 21 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
3000 1709.8977 -2080.3808 -2080.3808 13076.659 -13076.659
|
||||
Loop time of 13.0159 on 1 procs for 21 steps with 511 atoms
|
||||
|
||||
PRD stats:
|
||||
Dephase time (%) = 2.83223 (21.7599)
|
||||
Dynamics time (%) = 8.13289 (62.4844)
|
||||
Quench time (%) = 1.6366 (12.5739)
|
||||
Other time (%) = 0.271435 (2.08542)
|
||||
|
||||
Nlocal: 511 ave 511 max 511 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 1017 ave 1017 max 1017 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 0 ave 0 max 0 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
FullNghs: 13428 ave 13428 max 13428 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 13428
|
||||
Ave neighs/atom = 26.2779
|
||||
Neighbor list builds = 92
|
||||
Dangerous builds = 0
|
|
@ -1,731 +0,0 @@
|
|||
LAMMPS (10 Sep 2010)
|
||||
Processor partition = 3
|
||||
# Parallel replica dynamics model for a single vacancy in bulk Si
|
||||
# events occur when a neighboring atom diffuses to the vacant site
|
||||
# run this on multiple partitions as
|
||||
# mpirun -np 4 lmp_g++ -partition 4x1 -in in.prd
|
||||
|
||||
units metal
|
||||
|
||||
atom_style atomic
|
||||
atom_modify map array
|
||||
boundary p p p
|
||||
atom_modify sort 0 0.0
|
||||
|
||||
# temperature
|
||||
|
||||
variable t equal 1800.0
|
||||
|
||||
# coordination number cutoff
|
||||
|
||||
variable r equal 2.835
|
||||
|
||||
# minimization parameters
|
||||
|
||||
variable etol equal 1.0e-5
|
||||
variable ftol equal 1.0e-5
|
||||
variable maxiter equal 100
|
||||
variable maxeval equal 100
|
||||
variable dmax equal 1.0e-1
|
||||
|
||||
# diamond unit cell
|
||||
|
||||
variable a equal 5.431
|
||||
lattice custom $a a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25
|
||||
lattice custom 5.431 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25
|
||||
Lattice spacing in x,y,z = 5.431 5.431 5.431
|
||||
|
||||
region myreg block 0 4 0 4 0 4
|
||||
create_box 1 myreg
|
||||
Created orthogonal box = (0 0 0) to (21.724 21.724 21.724)
|
||||
1 by 1 by 1 processor grid
|
||||
create_atoms 1 region myreg
|
||||
Created 512 atoms
|
||||
|
||||
mass 1 28.06
|
||||
|
||||
group Si type 1
|
||||
512 atoms in group Si
|
||||
|
||||
velocity all create $t 5287287 mom yes rot yes dist gaussian
|
||||
velocity all create 1800 5287287 mom yes rot yes dist gaussian
|
||||
|
||||
# make a vacancy
|
||||
|
||||
group del id 300
|
||||
1 atoms in group del
|
||||
delete_atoms group del
|
||||
Deleted 1 atoms, new total = 511
|
||||
|
||||
pair_style sw
|
||||
pair_coeff * * Si.sw Si
|
||||
|
||||
thermo 10
|
||||
|
||||
fix 1 all nvt temp $t $t 0.1
|
||||
fix 1 all nvt temp 1800 $t 0.1
|
||||
fix 1 all nvt temp 1800 1800 0.1
|
||||
|
||||
timestep 1.0e-3
|
||||
neighbor 1.0 bin
|
||||
neigh_modify every 1 delay 10 check yes
|
||||
|
||||
# equilibrate
|
||||
|
||||
run 1000
|
||||
Memory usage per processor = 1.70934 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 1802.5039 -2211.666 0 -2092.8401 12351.692
|
||||
10 996.01982 -2158.3093 0 -2092.649 14285.475
|
||||
20 590.09928 -2131.1531 0 -2092.2521 12113.964
|
||||
30 1033.01 -2159.2522 0 -2091.1534 6860.4116
|
||||
40 724.76581 -2137.281 0 -2089.5025 5999.4372
|
||||
50 489.66604 -2120.8082 0 -2088.5281 6403.4234
|
||||
60 960.70653 -2150.7394 0 -2087.407 5687.324
|
||||
70 908.41498 -2145.7665 0 -2085.8813 8220.9655
|
||||
80 796.82286 -2137.1227 0 -2084.5941 11307.153
|
||||
90 1245.9045 -2164.9841 0 -2082.8507 11282.071
|
||||
100 1083.0647 -2152.0805 0 -2080.682 12015.018
|
||||
110 846.80459 -2134.8152 0 -2078.9916 11904.208
|
||||
120 1130.5577 -2151.6282 0 -2077.0988 9631.0553
|
||||
130 1011.5223 -2141.5579 0 -2074.8757 9674.727
|
||||
140 828.13015 -2127.6781 0 -2073.0856 10663.754
|
||||
150 1213.6842 -2151.0205 0 -2071.0112 9358.162
|
||||
160 1118.1701 -2142.223 0 -2068.5102 9705.042
|
||||
170 815.94964 -2120.3781 0 -2066.5885 11111.781
|
||||
180 1149.9499 -2140.3762 0 -2064.5684 10362.874
|
||||
190 1265.3227 -2145.3133 0 -2061.8998 10208.885
|
||||
200 967.96035 -2123.4032 0 -2059.5927 11429.676
|
||||
210 1154.8198 -2133.5775 0 -2057.4487 10697.231
|
||||
220 1309.6664 -2141.0968 0 -2054.7601 10123.484
|
||||
230 1123.114 -2126.2814 0 -2052.2427 11010.813
|
||||
240 1262.1761 -2133.0492 0 -2049.8432 10358.728
|
||||
250 1387.1979 -2138.5224 0 -2047.0746 9224.1203
|
||||
260 1099.3995 -2117.0127 0 -2044.5373 9902.009
|
||||
270 1119.6867 -2116.1281 0 -2042.3154 9925.7178
|
||||
280 1412.0178 -2132.6875 0 -2039.6036 8270.5884
|
||||
290 1321.0773 -2123.8202 0 -2036.7313 8809.0223
|
||||
300 1216.0708 -2114.3828 0 -2034.2162 9035.0512
|
||||
310 1359.9122 -2121.2409 0 -2031.5918 7895.5635
|
||||
320 1322.8642 -2116.0313 0 -2028.8245 8661.9299
|
||||
330 1272.4262 -2110.1033 0 -2026.2215 10341.489
|
||||
340 1451.8803 -2119.1983 0 -2023.4865 10343.627
|
||||
350 1488.8525 -2118.6967 0 -2020.5476 10786.017
|
||||
360 1330.5957 -2105.5746 0 -2017.8582 11501.105
|
||||
370 1452.1996 -2110.9637 0 -2015.2308 11534.951
|
||||
380 1598.8893 -2117.7127 0 -2012.3096 12209.282
|
||||
390 1593.9074 -2114.5133 0 -2009.4386 13050.071
|
||||
400 1580.9099 -2110.9274 0 -2006.7096 12007.149
|
||||
410 1499.3026 -2102.9454 0 -2004.1074 10088.553
|
||||
420 1368.9435 -2091.8877 0 -2001.6433 8465.3083
|
||||
430 1297.2041 -2084.7532 0 -1999.2381 7269.5758
|
||||
440 1450.1063 -2092.2353 0 -1996.6405 7033.8027
|
||||
450 1534.8081 -2094.9394 0 -1993.7608 9081.5997
|
||||
460 1556.639 -2093.5424 0 -1990.9246 12400.015
|
||||
470 1803.1464 -2106.8774 0 -1988.0092 14192.515
|
||||
480 1865.4976 -2108.05 0 -1985.0714 16740.251
|
||||
490 1809.642 -2101.8102 0 -1982.5137 17670.617
|
||||
500 1875.0318 -2103.7815 0 -1980.1744 15726.048
|
||||
510 1835.5401 -2099.0223 0 -1978.0186 13590.87
|
||||
520 1592.2743 -2081.0889 0 -1976.1219 12889.185
|
||||
530 1621.098 -2081.1646 0 -1974.2975 12097.358
|
||||
540 1787.4042 -2090.0335 0 -1972.203 11006.55
|
||||
550 1629.769 -2077.5584 0 -1970.1196 11828.612
|
||||
560 1633.9967 -2075.8478 0 -1968.1303 13013.747
|
||||
570 1867.8884 -2089.0683 0 -1965.9321 12589.17
|
||||
580 1897.3799 -2088.7925 0 -1963.7122 12142.767
|
||||
590 1675.1213 -2072.2289 0 -1961.8004 12668.905
|
||||
600 1852.5707 -2082.1073 0 -1959.9809 11872.082
|
||||
610 1895.1634 -2083.0113 0 -1958.0771 12732.408
|
||||
620 1759.7637 -2072.4168 0 -1956.4085 14720.014
|
||||
630 1867.9005 -2077.9673 0 -1954.8303 15446.507
|
||||
640 1882.4501 -2077.3643 0 -1953.2682 16189.673
|
||||
650 1830.0215 -2072.5142 0 -1951.8743 15952.621
|
||||
660 1989.6605 -2081.7336 0 -1950.5699 14441.731
|
||||
670 2019.3348 -2082.5674 0 -1949.4475 13093.568
|
||||
680 1806.7881 -2067.7448 0 -1948.6365 13695.415
|
||||
690 1860.9944 -2070.6335 0 -1947.9518 13711.769
|
||||
700 2035.4273 -2081.5085 0 -1947.3277 13969.607
|
||||
710 1924.1115 -2073.7877 0 -1946.9451 14669.272
|
||||
720 1925.0897 -2073.7075 0 -1946.8005 14665.913
|
||||
730 1979.7127 -2077.3504 0 -1946.8425 14625.754
|
||||
740 1932.6041 -2074.5197 0 -1947.1173 15051.1
|
||||
750 1873.6645 -2071.0745 0 -1947.5575 14804.579
|
||||
760 1916.3833 -2074.4703 0 -1948.1372 13868.322
|
||||
770 1893.2199 -2073.6709 0 -1948.8647 14320.209
|
||||
780 1868.0258 -2072.8444 0 -1949.6991 13913.255
|
||||
790 1903.3142 -2076.1305 0 -1950.6589 13542.781
|
||||
800 1852.3079 -2073.8193 0 -1951.7102 13663.021
|
||||
810 1874.015 -2076.3795 0 -1952.8394 12583.329
|
||||
820 1897.7242 -2079.181 0 -1954.0779 12629.436
|
||||
830 1810.9511 -2074.7734 0 -1955.3907 13791.194
|
||||
840 1751.9411 -2072.1105 0 -1956.6178 14705.479
|
||||
850 1904.2872 -2083.4009 0 -1957.8652 14745.454
|
||||
860 1916.5803 -2085.6068 0 -1959.2607 14829.039
|
||||
870 1838.661 -2081.9371 0 -1960.7276 14932.396
|
||||
880 1847.5879 -2084.017 0 -1962.219 14581.23
|
||||
890 1850.4293 -2085.7191 0 -1963.7338 13109.312
|
||||
900 1822.6233 -2085.4213 0 -1965.2691 13769.397
|
||||
910 1786.0307 -2084.4806 0 -1966.7407 13450.462
|
||||
920 1823.0469 -2088.3777 0 -1968.1976 12242.2
|
||||
930 1731.0515 -2083.7104 0 -1969.5949 11686.755
|
||||
940 1635.923 -2078.6209 0 -1970.7765 11861.596
|
||||
950 1731.8445 -2085.9611 0 -1971.7933 11269.332
|
||||
960 1735.3582 -2087.1207 0 -1972.7212 11587.883
|
||||
970 1672.4435 -2083.7706 0 -1973.5187 12217.898
|
||||
980 1703.4917 -2086.4744 0 -1974.1757 12431.952
|
||||
990 1733.7211 -2089.007 0 -1974.7155 12829.553
|
||||
1000 1764.9513 -2091.5262 0 -1975.1759 13614.2
|
||||
Loop time of 3.86403 on 1 procs for 1000 steps with 511 atoms
|
||||
|
||||
Pair time (%) = 3.77704 (97.7485)
|
||||
Neigh time (%) = 0.0425396 (1.10091)
|
||||
Comm time (%) = 0.0136774 (0.353966)
|
||||
Outpt time (%) = 0.0012846 (0.033245)
|
||||
Other time (%) = 0.0294981 (0.763401)
|
||||
|
||||
Nlocal: 511 ave 511 max 511 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 1017 ave 1017 max 1017 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 0 ave 0 max 0 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
FullNghs: 13440 ave 13440 max 13440 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 13440
|
||||
Ave neighs/atom = 26.3014
|
||||
Neighbor list builds = 44
|
||||
Dangerous builds = 0
|
||||
|
||||
# only output atoms near vacancy
|
||||
|
||||
compute coord all coord/atom $r
|
||||
compute coord all coord/atom 2.835
|
||||
dump events all custom 1 dump.prd id type x y z
|
||||
dump_modify events thresh c_coord != 4
|
||||
|
||||
compute patom all pe/atom
|
||||
compute pe all reduce sum c_patom
|
||||
compute satom all stress/atom
|
||||
compute str all reduce sum c_satom[1] c_satom[2] c_satom[3]
|
||||
variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol)
|
||||
|
||||
thermo_style custom step temp pe c_pe press v_press
|
||||
|
||||
compute 1 all event/displace 0.5
|
||||
|
||||
prd 2000 100 10 10 100 1 54985 temp $t min ${etol} ${ftol} ${maxiter} ${maxeval} vel all uniform
|
||||
prd 2000 100 10 10 100 1 54985 temp 1800 min ${etol} ${ftol} ${maxiter} ${maxeval} vel all uniform
|
||||
prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 ${ftol} ${maxiter} ${maxeval} vel all uniform
|
||||
prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 1e-05 ${maxiter} ${maxeval} vel all uniform
|
||||
prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 1e-05 100 ${maxeval} vel all uniform
|
||||
prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 1e-05 100 100 vel all uniform
|
||||
Memory usage per processor = 3.42595 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1000 1764.9513 -2091.5262 -2091.5262 13614.2 -13614.2
|
||||
1010 1764.9513 -2212.5976 -2212.5976 8682.8748 -8682.8748
|
||||
1018 1764.9513 -2213.2997 -2213.2997 8735.7723 -8735.7723
|
||||
Loop time of 0.0824261 on 1 procs for 18 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1000 1764.9513 -2091.5262 -2091.5262 13614.2 -13614.2
|
||||
1010 1834.8521 -2094.3013 -2094.3013 12230.025 -12230.025
|
||||
1020 1788.4153 -2094.0289 -2094.0289 11526.376 -11526.376
|
||||
1030 1718.6535 -2089.1334 -2089.1334 11778.672 -11778.672
|
||||
1040 1758.9268 -2086.8503 -2086.8503 12461.878 -12461.878
|
||||
1050 1812.0032 -2088.0691 -2088.0691 11504.047 -11504.047
|
||||
1060 1675.9043 -2080.2513 -2080.2513 11187.457 -11187.457
|
||||
1070 1878.1639 -2085.7821 -2085.7821 11141.419 -11141.419
|
||||
1080 1754.6906 -2083.1783 -2083.1783 11883.271 -11883.271
|
||||
1090 1755.0825 -2080.5598 -2080.5598 12810.039 -12810.039
|
||||
1100 1773.4324 -2079.1267 -2079.1267 12213.815 -12213.815
|
||||
Loop time of 0.401035 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1000 1773.4324 -2079.1267 -2079.1267 12213.815 -12213.815
|
||||
1010 1768.6075 -2079.0905 -2079.0905 12599.877 -12599.877
|
||||
1020 1778.9872 -2080.0251 -2080.0251 11999.911 -11999.911
|
||||
1030 1775.3752 -2079.999 -2079.999 11956.363 -11956.363
|
||||
1040 1811.4825 -2082.5736 -2082.5736 13045.817 -13045.817
|
||||
1050 1857.444 -2085.8297 -2085.8297 13368.842 -13368.842
|
||||
1060 1807.8684 -2082.8382 -2082.8382 14221.151 -14221.151
|
||||
1070 1770.9296 -2080.6812 -2080.6812 14764.483 -14764.483
|
||||
1080 1866.0553 -2087.2498 -2087.2498 12934.836 -12934.836
|
||||
1090 1788.0574 -2082.429 -2082.429 12145.714 -12145.714
|
||||
1100 1796.7073 -2083.3393 -2083.3393 13219.949 -13219.949
|
||||
Loop time of 0.407474 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1100 1796.7073 -2083.3393 -2083.3393 13219.949 -13219.949
|
||||
1119 1796.7073 -2213.2857 -2213.2857 8950.2482 -8950.2482
|
||||
Loop time of 0.0804451 on 1 procs for 19 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1100 1796.7073 -2085.5621 -2085.5621 12749.682 -12749.682
|
||||
1110 1750.5827 -2082.8155 -2082.8155 11973.974 -11973.974
|
||||
1120 1748.5509 -2082.9291 -2082.9291 10734.144 -10734.144
|
||||
1130 1673.4261 -2078.1286 -2078.1286 10562.538 -10562.538
|
||||
1140 1654.6136 -2076.8965 -2076.8965 11764.85 -11764.85
|
||||
1150 1724.3547 -2081.3371 -2081.3371 11837.922 -11837.922
|
||||
1160 1789.0551 -2085.3383 -2085.3383 11666.866 -11666.866
|
||||
1170 1753.7677 -2082.7026 -2082.7026 12675.689 -12675.689
|
||||
1180 1796.824 -2085.1982 -2085.1982 13903.742 -13903.742
|
||||
1190 1872.0159 -2089.7921 -2089.7921 14584.813 -14584.813
|
||||
1200 1916.4398 -2092.4391 -2092.4391 14959.949 -14959.949
|
||||
Loop time of 0.403266 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1200 1916.4398 -2092.4391 -2092.4391 14959.949 -14959.949
|
||||
1217 1916.4398 -2213.3155 -2213.3155 9778.489 -9778.489
|
||||
Loop time of 0.0776191 on 1 procs for 17 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1200 1916.4398 -2092.4391 -2092.4391 14959.949 -14959.949
|
||||
1210 1675.7593 -2082.4079 -2082.4079 14585.22 -14585.22
|
||||
1220 1845.2242 -2085.095 -2085.095 14281.38 -14281.38
|
||||
1230 1779.4946 -2083.466 -2083.466 14423.928 -14423.928
|
||||
1240 1861.3885 -2087.2255 -2087.2255 13713.134 -13713.134
|
||||
1250 1872.7715 -2091.7812 -2091.7812 12764.426 -12764.426
|
||||
1260 1825.2394 -2093.2555 -2093.2555 12369.817 -12369.817
|
||||
1270 1839.9173 -2095.7337 -2095.7337 13020.922 -13020.922
|
||||
1280 1799.7895 -2095.606 -2095.606 13163.659 -13163.659
|
||||
1290 1715.9861 -2089.9263 -2089.9263 13140.033 -13140.033
|
||||
1300 1795.312 -2089.4428 -2089.4428 13766.346 -13766.346
|
||||
Loop time of 0.400685 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1200 1795.312 -2089.4428 -2089.4428 13766.346 -13766.346
|
||||
1210 1768.9906 -2087.5243 -2087.5243 12982.75 -12982.75
|
||||
1220 1705.7092 -2083.1216 -2083.1216 12557.139 -12557.139
|
||||
1230 1724.1144 -2084.0042 -2084.0042 11625.882 -11625.882
|
||||
1240 1784.4172 -2087.553 -2087.553 11642.759 -11642.759
|
||||
1250 1739.4891 -2084.1093 -2084.1093 12660.681 -12660.681
|
||||
1260 1741.2481 -2083.6821 -2083.6821 13501.897 -13501.897
|
||||
1270 1898.2074 -2093.4307 -2093.4307 13680.577 -13680.577
|
||||
1280 1814.3041 -2087.3387 -2087.3387 13984.674 -13984.674
|
||||
1290 1728.5937 -2081.1956 -2081.1956 14152.533 -14152.533
|
||||
1300 1827.4489 -2087.163 -2087.163 13112.89 -13112.89
|
||||
Loop time of 0.40548 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1300 1827.4489 -2087.163 -2087.163 13112.89 -13112.89
|
||||
1318 1827.4489 -2213.2636 -2213.2636 9162.3198 -9162.3198
|
||||
Loop time of 0.0793381 on 1 procs for 18 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1300 1827.4489 -2087.163 -2087.163 13112.89 -13112.89
|
||||
1310 1824.6764 -2086.4198 -2086.4198 12595.394 -12595.394
|
||||
1320 1704.6794 -2077.9725 -2077.9725 12519.487 -12519.487
|
||||
1330 1733.9238 -2079.3053 -2079.3053 10955.938 -10955.938
|
||||
1340 1767.4849 -2080.8047 -2080.8047 10529.7 -10529.7
|
||||
1350 1762.8843 -2079.7423 -2079.7423 11122.068 -11122.068
|
||||
1360 1815.5163 -2082.4132 -2082.4132 12334.647 -12334.647
|
||||
1370 1830.8674 -2082.619 -2082.619 13476.773 -13476.773
|
||||
1380 1836.8237 -2082.253 -2082.253 14022.573 -14022.573
|
||||
1390 1853.5334 -2082.6462 -2082.6462 14666.103 -14666.103
|
||||
1400 1859.7676 -2082.4142 -2082.4142 15051.952 -15051.952
|
||||
Loop time of 0.406457 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1400 1859.7676 -2082.4142 -2082.4142 15051.952 -15051.952
|
||||
1418 1859.7676 -2213.2763 -2213.2763 9381.7315 -9381.7315
|
||||
Loop time of 0.0697041 on 1 procs for 18 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1400 1859.7676 -2082.4142 -2082.4142 15051.952 -15051.952
|
||||
1410 1893.8876 -2088.047 -2088.047 14042.151 -14042.151
|
||||
1420 1656.6444 -2078.0482 -2078.0482 13960.779 -13960.779
|
||||
1430 1977.0382 -2089.1253 -2089.1253 14883.226 -14883.226
|
||||
1440 1816.1299 -2089.7082 -2089.7082 12909.044 -12909.044
|
||||
1450 1806.4515 -2089.692 -2089.692 11739.293 -11739.293
|
||||
1460 1714.9443 -2083.6389 -2083.6389 11714.61 -11714.61
|
||||
1470 1801.9111 -2083.2878 -2083.2878 11904.078 -11904.078
|
||||
1480 1807.3084 -2083.283 -2083.283 11797.261 -11797.261
|
||||
1490 1750.4004 -2079.5205 -2079.5205 12103.929 -12103.929
|
||||
1500 1826.9416 -2080.7804 -2080.7804 13680.5 -13680.5
|
||||
Loop time of 0.4006 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1400 1826.9416 -2080.7804 -2080.7804 13680.5 -13680.5
|
||||
1410 1862.2011 -2082.6116 -2082.6116 13879.33 -13879.33
|
||||
1420 1850.4127 -2081.4124 -2081.4124 13534.06 -13534.06
|
||||
1430 1798.6982 -2077.6455 -2077.6455 13422.583 -13422.583
|
||||
1440 1845.9989 -2080.4286 -2080.4286 13746.467 -13746.467
|
||||
1450 1906.4945 -2084.1305 -2084.1305 14400.739 -14400.739
|
||||
1460 1888.6219 -2082.7918 -2082.7918 14196.206 -14196.206
|
||||
1470 1863.8249 -2081.1143 -2081.1143 14470.026 -14470.026
|
||||
1480 1896.4747 -2083.342 -2083.342 14564.107 -14564.107
|
||||
1490 1840.0294 -2079.7889 -2079.7889 15217.99 -15217.99
|
||||
1500 1857.0723 -2081.1669 -2081.1669 14907.999 -14907.999
|
||||
Loop time of 0.407088 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1500 1857.0723 -2081.1669 -2081.1669 14907.999 -14907.999
|
||||
1520 1857.0723 -2213.2604 -2213.2604 9362.185 -9362.185
|
||||
Loop time of 0.0960219 on 1 procs for 20 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1500 1857.0723 -2081.1669 -2081.1669 14907.999 -14907.999
|
||||
1510 1862.6554 -2081.858 -2081.858 13573.264 -13573.264
|
||||
1520 1832.9218 -2080.309 -2080.309 12402.702 -12402.702
|
||||
1530 1785.3092 -2077.6036 -2077.6036 11814.149 -11814.149
|
||||
1540 1825.9059 -2080.7261 -2080.7261 11770.252 -11770.252
|
||||
1550 1795.8155 -2079.2124 -2079.2124 13174.86 -13174.86
|
||||
1560 1744.7307 -2076.2845 -2076.2845 13250.941 -13250.941
|
||||
1570 1794.5229 -2079.9675 -2079.9675 12122.881 -12122.881
|
||||
1580 1797.9896 -2080.5822 -2080.5822 11926.482 -11926.482
|
||||
1590 1775.9043 -2079.5023 -2079.5023 12677.412 -12677.412
|
||||
1600 1832.3086 -2083.5913 -2083.5913 13977.106 -13977.106
|
||||
Loop time of 0.404324 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1600 1832.3086 -2083.5913 -2083.5913 13977.106 -13977.106
|
||||
1621 1832.3086 -2213.3137 -2213.3137 9196.559 -9196.559
|
||||
Loop time of 0.0965209 on 1 procs for 21 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1600 1832.3086 -2083.5913 -2083.5913 13977.106 -13977.106
|
||||
1610 1880.4604 -2087.2026 -2087.2026 15086.696 -15086.696
|
||||
1620 1786.0535 -2081.4694 -2081.4694 14896.103 -14896.103
|
||||
1630 1836.272 -2085.2962 -2085.2962 13775.173 -13775.173
|
||||
1640 1892.5825 -2089.5967 -2089.5967 13148.608 -13148.608
|
||||
1650 1771.3954 -2082.266 -2082.266 13180.554 -13180.554
|
||||
1660 1722.0245 -2079.6093 -2079.6093 13182.384 -13182.384
|
||||
1670 1827.7886 -2087.1366 -2087.1366 12746.428 -12746.428
|
||||
1680 1789.6814 -2085.1909 -2085.1909 13160.817 -13160.817
|
||||
1690 1721.5672 -2081.2173 -2081.2173 14170.727 -14170.727
|
||||
1700 1844.2249 -2089.7859 -2089.7859 14599.737 -14599.737
|
||||
Loop time of 0.402065 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1700 1844.2249 -2089.7859 -2089.7859 14599.737 -14599.737
|
||||
1717 1844.2249 -2213.2611 -2213.2611 9275.9867 -9275.9867
|
||||
Loop time of 0.0800231 on 1 procs for 17 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1700 1844.2249 -2087.6647 -2087.6647 12738.882 -12738.882
|
||||
1710 1814.5475 -2086.2123 -2086.2123 14107.726 -14107.726
|
||||
1720 1773.1656 -2084.0002 -2084.0002 14449.417 -14449.417
|
||||
1730 1834.0635 -2088.5249 -2088.5249 13597.224 -13597.224
|
||||
1740 1865.1657 -2091.147 -2091.147 12703.147 -12703.147
|
||||
1750 1773.8268 -2085.7417 -2085.7417 12346.629 -12346.629
|
||||
1760 1749.9529 -2084.7483 -2084.7483 12323.265 -12323.265
|
||||
1770 1763.6027 -2086.1766 -2086.1766 11974.478 -11974.478
|
||||
1780 1724.2073 -2084.0301 -2084.0301 11865.223 -11865.223
|
||||
1790 1797.6762 -2089.2757 -2089.2757 11445.896 -11445.896
|
||||
1800 1779.8767 -2088.4809 -2088.4809 10285.887 -10285.887
|
||||
Loop time of 0.402711 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1800 1779.8767 -2088.4809 -2088.4809 10285.887 -10285.887
|
||||
1816 1779.8767 -2213.2303 -2213.2303 8829.5454 -8829.5454
|
||||
Loop time of 0.07076 on 1 procs for 16 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1800 1779.8767 -2086.3241 -2086.3241 14199.449 -14199.449
|
||||
1810 1963.5412 -2098.9207 -2098.9207 13956.106 -13956.106
|
||||
1820 1753.2743 -2085.643 -2085.643 15049.903 -15049.903
|
||||
1830 1761.817 -2086.7699 -2086.7699 13908.44 -13908.44
|
||||
1840 1821.9139 -2091.283 -2091.283 11939.624 -11939.624
|
||||
1850 1609.9437 -2077.7938 -2077.7938 11999.742 -11999.742
|
||||
1860 1576.119 -2075.8191 -2075.8191 11623.222 -11623.222
|
||||
1870 1760.9032 -2088.0697 -2088.0697 10214.742 -10214.742
|
||||
1880 1625.1319 -2079.027 -2079.027 11759.632 -11759.632
|
||||
1890 1706.1163 -2084.1255 -2084.1255 13505.074 -13505.074
|
||||
1900 2028.3849 -2105.0322 -2105.0322 13575.891 -13575.891
|
||||
Loop time of 0.405571 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1900 2028.3849 -2105.0322 -2105.0322 13575.891 -13575.891
|
||||
1917 2028.3849 -2213.2753 -2213.2753 10540.806 -10540.806
|
||||
Loop time of 0.0749841 on 1 procs for 17 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1900 2028.3849 -2105.0322 -2105.0322 13575.891 -13575.891
|
||||
1910 1710.5601 -2078.3574 -2078.3574 12757.803 -12757.803
|
||||
1920 1835.7195 -2080.3835 -2080.3835 13164.925 -13164.925
|
||||
1930 1898.9488 -2086.6346 -2086.6346 12737.979 -12737.979
|
||||
1940 1821.2008 -2087.8239 -2087.8239 11845.85 -11845.85
|
||||
1950 1747.4523 -2084.1487 -2084.1487 10859.973 -10859.973
|
||||
1960 1837.3402 -2086.3748 -2086.3748 11955.123 -11955.123
|
||||
1970 1800.5442 -2086.1944 -2086.1944 11390.897 -11390.897
|
||||
1980 1781.0658 -2084.7277 -2084.7277 11612.595 -11612.595
|
||||
1990 1888.7735 -2090.3722 -2090.3722 12064.74 -12064.74
|
||||
2000 1774.4774 -2088.5245 -2088.5245 11977.716 -11977.716
|
||||
Loop time of 0.403559 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
1900 1774.4774 -2088.5245 -2088.5245 11977.716 -11977.716
|
||||
1910 1745.4216 -2086.4038 -2086.4038 11788.462 -11788.462
|
||||
1920 1750.1793 -2086.453 -2086.453 12053.602 -12053.602
|
||||
1930 1744.5431 -2085.7408 -2085.7408 12066.016 -12066.016
|
||||
1940 1741.0435 -2085.0883 -2085.0883 11478.678 -11478.678
|
||||
1950 1794.5224 -2088.1241 -2088.1241 10863.736 -10863.736
|
||||
1960 1758.7026 -2085.2218 -2085.2218 11203.404 -11203.404
|
||||
1970 1768.7224 -2085.3092 -2085.3092 11657.077 -11657.077
|
||||
1980 1811.3753 -2087.4961 -2087.4961 11091.279 -11091.279
|
||||
1990 1747.8981 -2082.6727 -2082.6727 11548.445 -11548.445
|
||||
2000 1755.9915 -2082.5343 -2082.5343 11333.481 -11333.481
|
||||
Loop time of 0.403449 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2000 1755.9915 -2082.5343 -2082.5343 11333.481 -11333.481
|
||||
2019 1755.9915 -2213.3066 -2213.3066 8674.2556 -8674.2556
|
||||
Loop time of 0.0886271 on 1 procs for 19 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2000 1755.9915 -2082.5343 -2082.5343 11333.481 -11333.481
|
||||
2010 1761.1094 -2082.1317 -2082.1317 11084.246 -11084.246
|
||||
2020 1744.6823 -2080.26 -2080.26 11524.056 -11524.056
|
||||
2030 1808.8206 -2083.6502 -2083.6502 11971.904 -11971.904
|
||||
2040 1829.9048 -2084.1883 -2084.1883 12142.306 -12142.306
|
||||
2050 1836.4413 -2083.8244 -2083.8244 12001.056 -12001.056
|
||||
2060 1781.8854 -2079.486 -2079.486 11768.476 -11768.476
|
||||
2070 1794.7673 -2079.6173 -2079.6173 12166.543 -12166.543
|
||||
2080 1873.1739 -2084.0683 -2084.0683 12126.602 -12126.602
|
||||
2090 1821.6532 -2080.0204 -2080.0204 12255.663 -12255.663
|
||||
2100 1802.2063 -2078.1614 -2078.1614 11727.78 -11727.78
|
||||
Loop time of 0.405431 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2100 1802.2063 -2078.1614 -2078.1614 11727.78 -11727.78
|
||||
2119 1802.2063 -2213.2929 -2213.2929 8991.4741 -8991.4741
|
||||
Loop time of 0.0735719 on 1 procs for 19 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2100 1802.2063 -2082.9637 -2082.9637 11520.819 -11520.819
|
||||
2110 1793.1593 -2081.8009 -2081.8009 11125.958 -11125.958
|
||||
2120 1754.5303 -2078.6831 -2078.6831 11793.164 -11793.164
|
||||
2130 1786.5596 -2080.1874 -2080.1874 11778.309 -11778.309
|
||||
2140 1817.4038 -2081.5833 -2081.5833 12754.803 -12754.803
|
||||
2150 1860.3499 -2083.7984 -2083.7984 13352.499 -13352.499
|
||||
2160 1855.8568 -2082.9459 -2082.9459 13288.364 -13288.364
|
||||
2170 1842.645 -2081.6082 -2081.6082 12420.723 -12420.723
|
||||
2180 1798.1901 -2078.2551 -2078.2551 12701.879 -12701.879
|
||||
2190 1850.2207 -2081.2903 -2081.2903 12735.397 -12735.397
|
||||
2200 1855.7827 -2081.2935 -2081.2935 13374.582 -13374.582
|
||||
Loop time of 0.40466 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2200 1855.7827 -2081.2935 -2081.2935 13374.582 -13374.582
|
||||
2219 1855.7827 -2213.3068 -2213.3068 9361.4835 -9361.4835
|
||||
Loop time of 0.084995 on 1 procs for 19 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2200 1855.7827 -2081.2935 -2081.2935 13374.582 -13374.582
|
||||
2210 1695.2731 -2082.804 -2082.804 12630.321 -12630.321
|
||||
2220 1800.3325 -2082.439 -2082.439 12850.891 -12850.891
|
||||
2230 1770.4518 -2080.0844 -2080.0844 12724.119 -12724.119
|
||||
2240 1806.8299 -2080.0756 -2080.0756 12814.992 -12814.992
|
||||
2250 1912.2973 -2087.0341 -2087.0341 13273.364 -13273.364
|
||||
2260 1741.8142 -2082.7771 -2082.7771 11373.1 -11373.1
|
||||
2270 1791.5148 -2081.7326 -2081.7326 11674.374 -11674.374
|
||||
2280 1809.6684 -2081.8344 -2081.8344 12620.287 -12620.287
|
||||
2290 1801.0314 -2081.3547 -2081.3547 12248.713 -12248.713
|
||||
2300 1828.8191 -2082.6771 -2082.6771 12396.637 -12396.637
|
||||
Loop time of 0.405195 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2200 1828.8191 -2082.6771 -2082.6771 12396.637 -12396.637
|
||||
2210 1852.3889 -2083.6639 -2083.6639 13257.91 -13257.91
|
||||
2220 1861.8897 -2083.7723 -2083.7723 13370.054 -13370.054
|
||||
2230 1788.0538 -2078.4361 -2078.4361 13998.855 -13998.855
|
||||
2240 1794.212 -2078.3662 -2078.3662 13775.655 -13775.655
|
||||
2250 1866.778 -2082.65 -2082.65 13506.462 -13506.462
|
||||
2260 1839.2432 -2080.3603 -2080.3603 13172.468 -13172.468
|
||||
2270 1839.9435 -2079.9745 -2079.9745 14361.753 -14361.753
|
||||
2280 1887.7781 -2082.7306 -2082.7306 14552.554 -14552.554
|
||||
2290 1925.7098 -2084.9175 -2084.9175 14519.907 -14519.907
|
||||
2300 1916.0079 -2084.1046 -2084.1046 14584.913 -14584.913
|
||||
Loop time of 0.404936 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2300 1916.0079 -2084.1046 -2084.1046 14584.913 -14584.913
|
||||
2319 1916.0079 -2213.2993 -2213.2993 9773.1171 -9773.1171
|
||||
Loop time of 0.088567 on 1 procs for 19 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2300 1916.0079 -2088.3257 -2088.3257 13764.179 -13764.179
|
||||
2310 1814.5886 -2081.586 -2081.586 14763.224 -14763.224
|
||||
2320 1875.0182 -2085.6036 -2085.6036 14365.334 -14365.334
|
||||
2330 1859.2579 -2084.6751 -2084.6751 13654.954 -13654.954
|
||||
2340 1774.0363 -2079.2509 -2079.2509 12594.742 -12594.742
|
||||
2350 1753.4548 -2078.1016 -2078.1016 12122.001 -12122.001
|
||||
2360 1688.1782 -2073.9515 -2073.9515 10903.365 -10903.365
|
||||
2370 1699.8238 -2074.7632 -2074.7632 10769.884 -10769.884
|
||||
2380 1806.129 -2081.7078 -2081.7078 11357.625 -11357.625
|
||||
2390 1837.812 -2083.7012 -2083.7012 13519.308 -13519.308
|
||||
2400 1826.2652 -2082.8658 -2082.8658 15180.439 -15180.439
|
||||
Loop time of 0.405483 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2400 1826.2652 -2082.8658 -2082.8658 15180.439 -15180.439
|
||||
2417 1826.2652 -2213.3092 -2213.3092 9155.6156 -9155.6156
|
||||
Loop time of 0.069629 on 1 procs for 17 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2400 1826.2652 -2082.8658 -2082.8658 15180.439 -15180.439
|
||||
2410 1765.7942 -2081.0768 -2081.0768 12933.963 -12933.963
|
||||
2420 1824.4274 -2082.5842 -2082.5842 13311.919 -13311.919
|
||||
2430 1880.4116 -2087.8123 -2087.8123 12328.175 -12328.175
|
||||
2440 1720.9864 -2082.5145 -2082.5145 12731.77 -12731.77
|
||||
2450 1806.7242 -2082.7946 -2082.7946 12945.304 -12945.304
|
||||
2460 1831.3683 -2084.6693 -2084.6693 13773.335 -13773.335
|
||||
2470 1818.9364 -2085.7078 -2085.7078 13027.028 -13027.028
|
||||
2480 1822.7531 -2086.9924 -2086.9924 12394.215 -12394.215
|
||||
2490 1776.8696 -2085.2206 -2085.2206 12737.989 -12737.989
|
||||
2500 1851.6152 -2088.3462 -2088.3462 12516.663 -12516.663
|
||||
Loop time of 0.402492 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2400 1851.6152 -2088.3462 -2088.3462 12516.663 -12516.663
|
||||
2410 1786.5123 -2083.7928 -2083.7928 12797.716 -12797.716
|
||||
2420 1780.159 -2083.1059 -2083.1059 13333.963 -13333.963
|
||||
2430 1765.7236 -2081.8298 -2081.8298 13096.054 -13096.054
|
||||
2440 1746.165 -2080.1478 -2080.1478 12767.858 -12767.858
|
||||
2450 1827.0178 -2084.9985 -2084.9985 12818.323 -12818.323
|
||||
2460 1848.5558 -2085.9208 -2085.9208 12742.955 -12742.955
|
||||
2470 1705.6862 -2076.0101 -2076.0101 13465.144 -13465.144
|
||||
2480 1755.6215 -2078.7318 -2078.7318 12536.565 -12536.565
|
||||
2490 1899.8246 -2087.5597 -2087.5597 12201.591 -12201.591
|
||||
2500 1793.6778 -2079.9054 -2079.9054 13211.504 -13211.504
|
||||
Loop time of 0.404193 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2500 1793.6778 -2079.9054 -2079.9054 13211.504 -13211.504
|
||||
2519 1793.6778 -2213.2913 -2213.2913 8942.3029 -8942.3029
|
||||
Loop time of 0.0842662 on 1 procs for 19 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2500 1793.6778 -2085.5282 -2085.5282 13329.786 -13329.786
|
||||
2510 1813.0407 -2086.1987 -2086.1987 13104.609 -13104.609
|
||||
2520 1787.2892 -2083.8682 -2083.8682 13292.371 -13292.371
|
||||
2530 1809.8629 -2084.7137 -2084.7137 12551.343 -12551.343
|
||||
2540 1805.5762 -2083.7605 -2083.7605 13063.749 -13063.749
|
||||
2550 1793.2104 -2082.2809 -2082.2809 12744.592 -12744.592
|
||||
2560 1770.3168 -2080.0819 -2080.0819 11764.673 -11764.673
|
||||
2570 1790.0827 -2080.6602 -2080.6602 11962.803 -11962.803
|
||||
2580 1819.1303 -2081.8151 -2081.8151 12532.765 -12532.765
|
||||
2590 1824.7175 -2081.4349 -2081.4349 13202.784 -13202.784
|
||||
2600 1825.2987 -2080.7548 -2080.7548 14306.382 -14306.382
|
||||
Loop time of 0.40211 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2600 1825.2987 -2080.7548 -2080.7548 14306.382 -14306.382
|
||||
2618 1825.2987 -2213.3059 -2213.3059 9150.7731 -9150.7731
|
||||
Loop time of 0.0760348 on 1 procs for 18 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2600 1825.2987 -2080.7548 -2080.7548 14306.382 -14306.382
|
||||
2610 1784.9821 -2080.6813 -2080.6813 12985.059 -12985.059
|
||||
2620 1843.7523 -2082.8626 -2082.8626 12889.055 -12889.055
|
||||
2630 1800.4269 -2082.209 -2082.209 13818.476 -13818.476
|
||||
2640 1839.5397 -2084.1465 -2084.1465 13399.821 -13399.821
|
||||
2650 1821.0879 -2084.8907 -2084.8907 13328.045 -13328.045
|
||||
2660 1789.0961 -2083.5551 -2083.5551 12582.728 -12582.728
|
||||
2670 1783.3233 -2081.837 -2081.837 12501.936 -12501.936
|
||||
2680 1951.4454 -2091.2365 -2091.2365 12332.666 -12332.666
|
||||
2690 1713.8438 -2085.0703 -2085.0703 10952.772 -10952.772
|
||||
2700 1754.4056 -2081.5244 -2081.5244 10044.432 -10044.432
|
||||
Loop time of 0.400073 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2600 1754.4056 -2081.5244 -2081.5244 10044.432 -10044.432
|
||||
2610 1751.1104 -2080.7397 -2080.7397 9944.2439 -9944.2439
|
||||
2620 1793.1869 -2082.8983 -2082.8983 10283.032 -10283.032
|
||||
2630 1753.7841 -2079.6747 -2079.6747 9864.1828 -9864.1828
|
||||
2640 1634.5724 -2071.1529 -2071.1529 9893.7968 -9893.7968
|
||||
2650 1767.151 -2079.1178 -2079.1178 10547.214 -10547.214
|
||||
2660 1871.7471 -2085.1534 -2085.1534 12009.968 -12009.968
|
||||
2670 1821.4368 -2081.0824 -2081.0824 14019.852 -14019.852
|
||||
2680 1871.8392 -2083.7726 -2083.7726 14367.625 -14367.625
|
||||
2690 1959.1372 -2089.0439 -2089.0439 12166.14 -12166.14
|
||||
2700 1828.2882 -2080.1299 -2080.1299 12793.753 -12793.753
|
||||
Loop time of 0.403463 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2700 1828.2882 -2080.1299 -2080.1299 12793.753 -12793.753
|
||||
2721 1828.2882 -2213.3285 -2213.3285 9173.7894 -9173.7894
|
||||
Loop time of 0.0975671 on 1 procs for 21 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2700 1828.2882 -2080.1299 -2080.1299 12793.753 -12793.753
|
||||
2710 1816.4004 -2079.1813 -2079.1813 11823.058 -11823.058
|
||||
2720 1877.706 -2083.108 -2083.108 10556.298 -10556.298
|
||||
2730 1775.5997 -2076.3317 -2076.3317 11741.929 -11741.929
|
||||
2740 1755.1843 -2074.9343 -2074.9343 12585.733 -12585.733
|
||||
2750 1864.4172 -2082.0747 -2082.0747 11527.238 -11527.238
|
||||
2760 1792.1277 -2077.2833 -2077.2833 11836.835 -11836.835
|
||||
2770 1748.8951 -2074.4154 -2074.4154 11324.664 -11324.664
|
||||
2780 1835.5108 -2080.0744 -2080.0744 10942.566 -10942.566
|
||||
2790 1851.8779 -2081.1448 -2081.1448 11080.974 -11080.974
|
||||
2800 1747.4946 -2074.2759 -2074.2759 12177.968 -12177.968
|
||||
Loop time of 0.406304 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2800 1747.4946 -2074.2759 -2074.2759 12177.968 -12177.968
|
||||
2818 1747.4946 -2213.2785 -2213.2785 8613.9615 -8613.9615
|
||||
Loop time of 0.076628 on 1 procs for 18 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2800 1747.4946 -2074.2759 -2074.2759 12177.968 -12177.968
|
||||
2810 1863.2903 -2081.9222 -2081.9222 12267.805 -12267.805
|
||||
2820 1914.2959 -2085.354 -2085.354 13681.201 -13681.201
|
||||
2830 1858.6704 -2081.8678 -2081.8678 14955.854 -14955.854
|
||||
2840 1919.1063 -2086.1193 -2086.1193 13785.748 -13785.748
|
||||
2850 1961.8598 -2089.3537 -2089.3537 12806.759 -12806.759
|
||||
2860 1791.6941 -2078.6502 -2078.6502 12300.141 -12300.141
|
||||
2870 1706.8756 -2073.4991 -2073.4991 11049.969 -11049.969
|
||||
2880 1761.9399 -2077.4437 -2077.4437 10260.512 -10260.512
|
||||
2890 1746.8886 -2076.6825 -2076.6825 10092.346 -10092.346
|
||||
2900 1672.4156 -2071.8929 -2071.8929 10600.89 -10600.89
|
||||
Loop time of 0.405212 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2900 1672.4156 -2071.8929 -2071.8929 10600.89 -10600.89
|
||||
2917 1672.4156 -2213.2396 -2213.2396 8097.4138 -8097.4138
|
||||
Loop time of 0.070478 on 1 procs for 17 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
2900 1672.4156 -2071.8929 -2071.8929 10600.89 -10600.89
|
||||
2910 1777.2823 -2078.8099 -2078.8099 11179.362 -11179.362
|
||||
2920 1855.0223 -2083.8989 -2083.8989 11882.495 -11882.495
|
||||
2930 1822.0838 -2081.7366 -2081.7366 13823.043 -13823.043
|
||||
2940 1895.6335 -2086.6487 -2086.6487 14884.575 -14884.575
|
||||
2950 1981.0864 -2092.5002 -2092.5002 14084.26 -14084.26
|
||||
2960 1845.9932 -2083.9972 -2083.9972 12386.166 -12386.166
|
||||
2970 1761.7427 -2078.8941 -2078.8941 11938.071 -11938.071
|
||||
2980 1795.2713 -2081.5266 -2081.5266 11328.682 -11328.682
|
||||
2990 1732.1529 -2077.755 -2077.755 11706.457 -11706.457
|
||||
3000 1671.6507 -2074.0434 -2074.0434 11937.414 -11937.414
|
||||
Loop time of 0.405487 on 1 procs for 100 steps with 511 atoms
|
||||
Memory usage per processor = 3.96001 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
3000 1671.6507 -2074.0434 -2074.0434 11937.414 -11937.414
|
||||
3018 1671.6507 -2213.2792 -2213.2792 8092.9613 -8092.9613
|
||||
Loop time of 0.07939 on 1 procs for 18 steps with 511 atoms
|
||||
Memory usage per processor = 3.27337 Mbytes
|
||||
Step Temp PotEng pe Press press
|
||||
3000 1671.6507 -2080.3808 -2080.3808 12813.976 -12813.976
|
||||
Loop time of 13.0158 on 1 procs for 18 steps with 511 atoms
|
||||
|
||||
PRD stats:
|
||||
Dephase time (%) = 2.81364 (21.6171)
|
||||
Dynamics time (%) = 8.09516 (62.1948)
|
||||
Quench time (%) = 1.61517 (12.4093)
|
||||
Other time (%) = 0.269654 (2.07174)
|
||||
|
||||
Nlocal: 511 ave 511 max 511 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 1017 ave 1017 max 1017 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 0 ave 0 max 0 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
FullNghs: 13428 ave 13428 max 13428 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 13428
|
||||
Ave neighs/atom = 26.2779
|
||||
Neighbor list builds = 96
|
||||
Dangerous builds = 0
|
|
@ -1,60 +0,0 @@
|
|||
LAMMPS (10 Sep 2010)
|
||||
# REAX potential for RDX system
|
||||
# this run is equivalent to GRASP testreax
|
||||
|
||||
units real
|
||||
|
||||
atom_style charge
|
||||
read_data data.rdx
|
||||
orthogonal box = (35 35 35) to (48 48 48)
|
||||
1 by 1 by 1 processor grid
|
||||
21 atoms
|
||||
|
||||
pair_style reax 10.0 1.0e-6
|
||||
pair_coeff * * ffield.reax 1 2 3 4
|
||||
|
||||
neighbor 2.5 bin
|
||||
neigh_modify every 10 delay 0 check no
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
thermo 10
|
||||
thermo_modify format float %15.14g
|
||||
|
||||
timestep 1.0
|
||||
|
||||
dump 1 all atom 10 dump.reax.rdx
|
||||
|
||||
run 100
|
||||
Memory usage per processor = 1.9804 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 0 -2047.619275988 0 -2047.619275988 1411.6115250824
|
||||
10 3.6258171825577 -2047.9367433504 0 -2047.7205859045 -299.36770163293
|
||||
20 3.4854376918889 -2048.0660279746 0 -2047.8582394206 475.16844872588
|
||||
30 2.513762558076 -2047.683194576 0 -2047.5333336021 -338.78447608844
|
||||
40 3.028268504721 -2047.8909509025 0 -2047.7104170386 30.336594038058
|
||||
50 1.9909740924698 -2047.6767143296 0 -2047.5580200179 -711.00590010313
|
||||
60 3.021838708079 -2047.8022916612 0 -2047.6221411174 885.14836690616
|
||||
70 3.7978262040119 -2048.0109711404 0 -2047.7845591701 -398.03834839448
|
||||
80 3.7467426870967 -2047.9462376325 0 -2047.7228710674 225.47962269955
|
||||
90 2.6678278553558 -2047.7300185672 0 -2047.5709728055 -443.0120735204
|
||||
100 2.7677480003544 -2047.8631507977 0 -2047.6981481766 -203.18420056957
|
||||
Loop time of 0.482064 on 1 procs for 100 steps with 21 atoms
|
||||
|
||||
Pair time (%) = 0.479252 (99.4167)
|
||||
Neigh time (%) = 0.00102139 (0.211878)
|
||||
Comm time (%) = 0.000773907 (0.16054)
|
||||
Outpt time (%) = 0.000720024 (0.149363)
|
||||
Other time (%) = 0.000296593 (0.0615256)
|
||||
|
||||
Nlocal: 21 ave 21 max 21 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 546 ave 546 max 546 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 1110 ave 1110 max 1110 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 1110
|
||||
Ave neighs/atom = 52.8571
|
||||
Neighbor list builds = 10
|
||||
Dangerous builds = 0
|
|
@ -1,60 +0,0 @@
|
|||
LAMMPS (10 Sep 2010)
|
||||
# REAX potential for RDX system
|
||||
# this run is equivalent to GRASP testreax
|
||||
|
||||
units real
|
||||
|
||||
atom_style charge
|
||||
read_data data.rdx
|
||||
orthogonal box = (35 35 35) to (48 48 48)
|
||||
1 by 2 by 2 processor grid
|
||||
21 atoms
|
||||
|
||||
pair_style reax 10.0 1.0e-6
|
||||
pair_coeff * * ffield.reax 1 2 3 4
|
||||
|
||||
neighbor 2.5 bin
|
||||
neigh_modify every 10 delay 0 check no
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
thermo 10
|
||||
thermo_modify format float %15.14g
|
||||
|
||||
timestep 1.0
|
||||
|
||||
dump 1 all atom 10 dump.reax.rdx
|
||||
|
||||
run 100
|
||||
Memory usage per processor = 2.12595 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 0 -2047.6191029719 0 -2047.6191029719 1411.6114724835
|
||||
10 3.6258172379272 -2047.9367427269 0 -2047.7205852777 -299.36778644718
|
||||
20 3.4854376419866 -2048.0660273922 0 -2047.8582388412 475.16825287175
|
||||
30 2.5137625652625 -2047.6831944635 0 -2047.5333334891 -338.78456568421
|
||||
40 3.0282684927733 -2047.8909508852 0 -2047.7104170221 30.336594584412
|
||||
50 1.9909740933409 -2047.6767142612 0 -2047.5580199495 -711.00594370155
|
||||
60 3.0218388242181 -2047.8022919847 0 -2047.6221414339 885.14839638999
|
||||
70 3.7978260475635 -2048.0109707079 0 -2047.7845587469 -398.03856888402
|
||||
80 3.7467425574041 -2047.9462375658 0 -2047.7228710084 225.47933021877
|
||||
90 2.6678278611893 -2047.7300185708 0 -2047.5709728088 -443.0121154706
|
||||
100 2.7677479753722 -2047.8631507948 0 -2047.6981481752 -203.18447887411
|
||||
Loop time of 0.366741 on 4 procs for 100 steps with 21 atoms
|
||||
|
||||
Pair time (%) = 0.249775 (68.1066)
|
||||
Neigh time (%) = 0.000294983 (0.0804336)
|
||||
Comm time (%) = 0.115431 (31.4748)
|
||||
Outpt time (%) = 0.000989497 (0.269808)
|
||||
Other time (%) = 0.000250876 (0.0684068)
|
||||
|
||||
Nlocal: 5.25 ave 14 max 0 min
|
||||
Histogram: 1 0 2 0 0 0 0 0 0 1
|
||||
Nghost: 355.5 ave 433 max 282 min
|
||||
Histogram: 1 0 0 0 2 0 0 0 0 1
|
||||
Neighs: 305 ave 784 max 0 min
|
||||
Histogram: 1 0 1 1 0 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 1220
|
||||
Ave neighs/atom = 58.0952
|
||||
Neighbor list builds = 10
|
||||
Dangerous builds = 0
|
|
@ -1,77 +0,0 @@
|
|||
LAMMPS (10 Sep 2010)
|
||||
# REAX potential for TATB system
|
||||
# this run is equivalent to GRASP testtatb
|
||||
|
||||
units real
|
||||
|
||||
atom_style charge
|
||||
read_data data.tatb
|
||||
triclinic box = (0 0 0) to (13.624 17.1149 15.1826) with tilt (-5.75316 -6.32547 7.42573)
|
||||
1 by 1 by 1 processor grid
|
||||
384 atoms
|
||||
|
||||
pair_style reax 10.0 1.0e-6
|
||||
pair_coeff * * ffield.reax 1 2 3 4
|
||||
|
||||
neighbor 2.5 bin
|
||||
neigh_modify delay 0 every 5 check no
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
thermo 1
|
||||
thermo_style custom step temp evdwl ecoul pe ke etotal press
|
||||
|
||||
timestep 0.0625
|
||||
|
||||
dump 1 all atom 25 dump.reax.tatb
|
||||
dump_modify 1 scale no
|
||||
fix 2 all reax/bonds 25 bonds.reax.tatb
|
||||
|
||||
run 25
|
||||
Memory usage per processor = 6.47708 Mbytes
|
||||
Step Temp E_vdwl E_coul PotEng KinEng TotEng Press
|
||||
0 0 -42896.832 -2080.6298 -44977.462 0 -44977.462 350844.92
|
||||
1 1.5362501 -42898.549 -2080.6611 -44979.21 1.7538604 -44977.456 351524.29
|
||||
2 6.1403173 -42903.695 -2080.736 -44984.431 7.0100948 -44977.421 353564.02
|
||||
3 13.798172 -42912.254 -2080.9705 -44993.225 15.752687 -44977.472 356972.83
|
||||
4 24.486471 -42924.199 -2081.2402 -45005.44 27.954986 -44977.485 361762.17
|
||||
5 38.17262 -42939.494 -2081.5715 -45021.065 43.579781 -44977.486 367944.35
|
||||
6 54.814793 -42958.09 -2081.9816 -45040.072 62.579322 -44977.492 375525.24
|
||||
7 74.361854 -42980.094 -2082.471 -45062.565 84.89523 -44977.67 384488.11
|
||||
8 96.753115 -43005.107 -2083.0271 -45088.134 110.45822 -44977.676 394820.42
|
||||
9 121.91206 -43032.705 -2083.6636 -45116.369 139.18094 -44977.188 406680.23
|
||||
10 149.75446 -43063.797 -2084.3728 -45148.169 170.96721 -44977.202 419448.39
|
||||
11 180.18901 -43097.773 -2085.1571 -45182.93 205.71283 -44977.217 433126.48
|
||||
12 213.10176 -43134.679 -2086.0154 -45220.695 243.28768 -44977.407 447323.77
|
||||
13 248.35364 -43173.885 -2086.9466 -45260.832 283.533 -44977.299 461500.69
|
||||
14 285.77131 -43215.627 -2087.9519 -45303.579 326.25089 -44977.328 474776.65
|
||||
15 325.13312 -43259.523 -2089.0302 -45348.554 371.1883 -44977.365 485994.64
|
||||
16 366.14805 -43305.244 -2090.1787 -45395.422 418.01302 -44977.409 493592.8
|
||||
17 408.43184 -43352.353 -2091.3994 -45443.752 466.28631 -44977.466 495609.06
|
||||
18 451.48082 -43400.279 -2092.6893 -45492.968 515.43319 -44977.535 489764.64
|
||||
19 494.65084 -43448.29 -2094.0467 -45542.336 564.71825 -44977.618 473698.75
|
||||
20 537.15237 -43495.483 -2095.4667 -45590.95 613.24013 -44977.71 445393.53
|
||||
21 578.07544 -43540.818 -2096.9514 -45637.77 659.95998 -44977.81 403759.01
|
||||
22 616.45505 -43583.188 -2098.4952 -45681.683 703.77607 -44977.907 349235.79
|
||||
23 651.3754 -43621.54 -2100.0897 -45721.629 743.64288 -44977.987 284158.55
|
||||
24 682.06338 -43654.313 -2101.7345 -45756.048 778.67782 -44977.37 211816.13
|
||||
25 708.05182 -43682.322 -2103.422 -45785.744 808.34754 -44977.396 138937.29
|
||||
Loop time of 8.51018 on 1 procs for 25 steps with 384 atoms
|
||||
|
||||
Pair time (%) = 8.42656 (99.0174)
|
||||
Neigh time (%) = 0.0739181 (0.868584)
|
||||
Comm time (%) = 0.00457382 (0.0537453)
|
||||
Outpt time (%) = 0.00258493 (0.0303746)
|
||||
Other time (%) = 0.00254202 (0.0298703)
|
||||
|
||||
Nlocal: 384 ave 384 max 384 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 7559 ave 7559 max 7559 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 286819 ave 286819 max 286819 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 286819
|
||||
Ave neighs/atom = 746.924
|
||||
Neighbor list builds = 5
|
||||
Dangerous builds = 0
|
|
@ -1,77 +0,0 @@
|
|||
LAMMPS (10 Sep 2010)
|
||||
# REAX potential for TATB system
|
||||
# this run is equivalent to GRASP testtatb
|
||||
|
||||
units real
|
||||
|
||||
atom_style charge
|
||||
read_data data.tatb
|
||||
triclinic box = (0 0 0) to (13.624 17.1149 15.1826) with tilt (-5.75316 -6.32547 7.42573)
|
||||
1 by 2 by 2 processor grid
|
||||
384 atoms
|
||||
|
||||
pair_style reax 10.0 1.0e-6
|
||||
pair_coeff * * ffield.reax 1 2 3 4
|
||||
|
||||
neighbor 2.5 bin
|
||||
neigh_modify delay 0 every 5 check no
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
thermo 1
|
||||
thermo_style custom step temp evdwl ecoul pe ke etotal press
|
||||
|
||||
timestep 0.0625
|
||||
|
||||
dump 1 all atom 25 dump.reax.tatb
|
||||
dump_modify 1 scale no
|
||||
fix 2 all reax/bonds 25 bonds.reax.tatb
|
||||
|
||||
run 25
|
||||
Memory usage per processor = 3.08409 Mbytes
|
||||
Step Temp E_vdwl E_coul PotEng KinEng TotEng Press
|
||||
0 0 -42896.832 -2080.6292 -44977.461 0 -44977.461 350844.92
|
||||
1 1.5362502 -42898.549 -2080.6611 -44979.21 1.7538604 -44977.456 351524.29
|
||||
2 6.1403173 -42903.695 -2080.736 -44984.431 7.0100948 -44977.421 353564.02
|
||||
3 13.798172 -42912.254 -2080.9675 -44993.222 15.752687 -44977.469 356972.83
|
||||
4 24.486472 -42924.199 -2081.2355 -45005.435 27.954986 -44977.48 361762.2
|
||||
5 38.17262 -42939.494 -2081.5705 -45021.065 43.579781 -44977.485 367944.29
|
||||
6 54.814793 -42958.09 -2081.9869 -45040.077 62.579322 -44977.498 375525.32
|
||||
7 74.361855 -42980.094 -2082.4697 -45062.564 84.89523 -44977.668 384488.1
|
||||
8 96.753116 -43005.107 -2083.0268 -45088.134 110.45822 -44977.676 394820.42
|
||||
9 121.91207 -43032.705 -2083.6626 -45116.368 139.18094 -44977.187 406680.22
|
||||
10 149.75446 -43063.797 -2084.3729 -45148.169 170.96721 -44977.202 419448.39
|
||||
11 180.18901 -43097.773 -2085.1566 -45182.929 205.71283 -44977.217 433126.49
|
||||
12 213.10176 -43134.679 -2086.015 -45220.694 243.28768 -44977.407 447323.76
|
||||
13 248.35364 -43173.885 -2086.9472 -45260.832 283.533 -44977.299 461500.69
|
||||
14 285.77131 -43215.627 -2087.9516 -45303.579 326.25089 -44977.328 474776.65
|
||||
15 325.13312 -43259.523 -2089.0296 -45348.553 371.18831 -44977.365 485994.64
|
||||
16 366.14805 -43305.244 -2090.1792 -45395.423 418.01302 -44977.41 493592.79
|
||||
17 408.43184 -43352.353 -2091.4 -45443.753 466.28631 -44977.466 495609.05
|
||||
18 451.48082 -43400.279 -2092.6891 -45492.968 515.43319 -44977.535 489764.64
|
||||
19 494.65084 -43448.29 -2094.0464 -45542.336 564.71825 -44977.618 473698.76
|
||||
20 537.15237 -43495.483 -2095.4688 -45590.952 613.24013 -44977.712 445393.41
|
||||
21 578.07545 -43540.818 -2096.9533 -45637.772 659.95998 -44977.812 403758.92
|
||||
22 616.45506 -43583.188 -2098.4958 -45681.684 703.77607 -44977.908 349235.77
|
||||
23 651.3754 -43621.54 -2100.0897 -45721.629 743.64289 -44977.987 284158.54
|
||||
24 682.06338 -43654.313 -2101.7345 -45756.048 778.67783 -44977.37 211816.12
|
||||
25 708.05182 -43682.322 -2103.422 -45785.744 808.34754 -44977.396 138937.27
|
||||
Loop time of 3.78498 on 4 procs for 25 steps with 384 atoms
|
||||
|
||||
Pair time (%) = 3.65582 (96.5876)
|
||||
Neigh time (%) = 0.0154467 (0.408106)
|
||||
Comm time (%) = 0.108644 (2.8704)
|
||||
Outpt time (%) = 0.003286 (0.086817)
|
||||
Other time (%) = 0.00178111 (0.0470572)
|
||||
|
||||
Nlocal: 96 ave 96 max 96 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 5118 ave 5118 max 5118 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 79731 ave 79731 max 79731 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 318924
|
||||
Ave neighs/atom = 830.531
|
||||
Neighbor list builds = 5
|
||||
Dangerous builds = 0
|
|
@ -1,306 +0,0 @@
|
|||
LAMMPS (10 Sep 2010)
|
||||
# Simple rigid body system
|
||||
|
||||
units lj
|
||||
atom_style atomic
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
|
||||
read_data data.rigid
|
||||
orthogonal box = (-12 -12 -12) to (12 12 12)
|
||||
1 by 1 by 1 processor grid
|
||||
81 atoms
|
||||
|
||||
velocity all create 100.0 4928459
|
||||
|
||||
# unconnected bodies
|
||||
|
||||
group clump1 id <> 1 9
|
||||
9 atoms in group clump1
|
||||
group clump2 id <> 10 18
|
||||
9 atoms in group clump2
|
||||
group clump3 id <> 19 27
|
||||
9 atoms in group clump3
|
||||
group clump4 id <> 28 36
|
||||
9 atoms in group clump4
|
||||
group clump5 id <> 37 45
|
||||
9 atoms in group clump5
|
||||
group clump6 id <> 46 54
|
||||
9 atoms in group clump6
|
||||
group clump7 id <> 55 63
|
||||
9 atoms in group clump7
|
||||
group clump8 id <> 64 72
|
||||
9 atoms in group clump8
|
||||
group clump9 id <> 73 81
|
||||
9 atoms in group clump9
|
||||
|
||||
fix 1 all rigid group 9 clump1 clump2 clump3 clump4 clump5 clump6 clump7 clump8 clump9
|
||||
9 rigid bodies with 81 atoms
|
||||
|
||||
# 1 chain of connected bodies
|
||||
|
||||
#group clump1 id <> 1 9
|
||||
#group clump2 id <> 9 18
|
||||
#group clump3 id <> 18 27
|
||||
#group clump4 id <> 27 36
|
||||
#group clump5 id <> 36 45
|
||||
#group clump6 id <> 45 54
|
||||
#group clump7 id <> 54 63
|
||||
#group clump8 id <> 63 72
|
||||
#group clump9 id <> 72 81
|
||||
|
||||
#fix 1 all poems group clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9
|
||||
|
||||
# 2 chains of connected bodies
|
||||
|
||||
#group clump1 id <> 1 9
|
||||
#group clump2 id <> 9 18
|
||||
#group clump3 id <> 18 27
|
||||
#group clump4 id <> 27 36
|
||||
#group clump5 id <> 37 45
|
||||
#group clump6 id <> 45 54
|
||||
#group clump7 id <> 54 63
|
||||
#group clump8 id <> 63 72
|
||||
#group clump9 id <> 72 81
|
||||
|
||||
#fix 1 all poems group clump1 clump2 clump3 clump4
|
||||
#fix 2 all poems group clump5 clump6 clump7 clump8 clump9
|
||||
|
||||
neigh_modify exclude group clump1 clump1
|
||||
neigh_modify exclude group clump2 clump2
|
||||
neigh_modify exclude group clump3 clump3
|
||||
neigh_modify exclude group clump4 clump4
|
||||
neigh_modify exclude group clump5 clump5
|
||||
neigh_modify exclude group clump6 clump6
|
||||
neigh_modify exclude group clump7 clump7
|
||||
neigh_modify exclude group clump8 clump8
|
||||
neigh_modify exclude group clump9 clump9
|
||||
|
||||
thermo 100
|
||||
dump 1 all atom 50 dump.rigid
|
||||
|
||||
timestep 0.0001
|
||||
thermo 50
|
||||
run 10000
|
||||
Memory usage per processor = 1.62637 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 115.29439 5235.9179 0 5272.2142 -2.7403788
|
||||
50 14910.685 571.71558 0 5265.82 32.006171
|
||||
100 16298.442 136.66184 0 5267.653 16.444229
|
||||
150 16682.606 17.490511 0 5269.4219 14.900344
|
||||
200 16733.929 1.372872 0 5269.4617 14.569267
|
||||
250 16738.853 -0.15252816 0 5269.4864 14.496404
|
||||
300 16738.588 -0.055171335 0 5269.5002 14.496025
|
||||
350 16738.492 -0.017444677 0 5269.5077 14.496446
|
||||
400 16738.464 -0.0060102023 0 5269.5104 14.496618
|
||||
450 16738.455 -0.0012713351 0 5269.5124 14.496701
|
||||
500 16738.455 -0.00081068621 0 5269.5128 14.496709
|
||||
550 16738.455 -0.00083203497 0 5269.5129 14.496707
|
||||
600 16738.455 -0.00058355356 0 5269.5131 14.496709
|
||||
650 16738.455 -0.00047226704 0 5269.5131 14.496708
|
||||
700 16738.455 0 0 5269.5136 14.496713
|
||||
750 16738.455 0 0 5269.5136 14.49671
|
||||
800 16738.455 0 0 5269.5137 14.496709
|
||||
850 16738.455 0 0 5269.5137 14.49671
|
||||
900 16738.456 0 0 5269.5138 14.496713
|
||||
950 16738.462 -0.0035323872 0 5269.5122 14.496671
|
||||
1000 16738.586 -0.051135144 0 5269.5036 14.496229
|
||||
1050 16737.358 0.32995057 0 5269.4981 14.525763
|
||||
1100 16737.892 0.16210246 0 5269.4984 14.531983
|
||||
1150 16738.703 -0.089235095 0 5269.5025 14.509899
|
||||
1200 16738.466 -0.0075446243 0 5269.5096 14.510615
|
||||
1250 16738.456 0 0 5269.514 14.510704
|
||||
1300 16738.457 0 0 5269.5141 14.510701
|
||||
1350 16738.457 0 0 5269.5141 14.510699
|
||||
1400 16738.457 -0.00044736511 0 5269.5138 14.510693
|
||||
1450 16738.458 -0.0010971179 0 5269.5134 14.510687
|
||||
1500 16738.458 -0.00057885428 0 5269.5139 14.510698
|
||||
1550 16738.457 0 0 5269.5143 14.51071
|
||||
1600 16738.457 0 0 5269.5144 14.510712
|
||||
1650 16738.457 0 0 5269.5144 14.510712
|
||||
1700 16738.458 0 0 5269.5144 14.51071
|
||||
1750 16738.458 0 0 5269.5145 14.510708
|
||||
1800 16738.458 0 0 5269.5145 14.510706
|
||||
1850 16738.458 0 0 5269.5146 14.510705
|
||||
1900 16738.458 0 0 5269.5146 14.510706
|
||||
1950 16738.465 -0.0031733615 0 5269.5134 14.510659
|
||||
2000 16738.491 -0.013255268 0 5269.5117 14.510532
|
||||
2050 16738.556 -0.0365811 0 5269.5087 14.51029
|
||||
2100 16738.633 -0.063209659 0 5269.5065 14.510219
|
||||
2150 16738.607 -0.05601761 0 5269.5055 14.510231
|
||||
2200 16738.557 -0.038423032 0 5269.5072 14.510404
|
||||
2250 16738.515 -0.023709918 0 5269.5088 14.510539
|
||||
2300 16738.489 -0.013249035 0 5269.5111 14.510621
|
||||
2350 16738.468 -0.0045563719 0 5269.5131 14.510714
|
||||
2400 16738.46 -0.00052194273 0 5269.5146 14.510771
|
||||
2450 16738.464 -0.0023259756 0 5269.514 14.510746
|
||||
2500 16738.468 -0.0051929186 0 5269.5127 14.510731
|
||||
2550 16738.581 -0.044940117 0 5269.5085 14.510315
|
||||
2600 16738.427 -7.9722862e-05 0 5269.5046 14.510657
|
||||
2650 16733.017 1.705148 0 5269.5067 14.596295
|
||||
2700 16738.761 -0.10614946 0 5269.5038 14.499584
|
||||
2750 16733.973 1.4038179 0 5269.5064 14.598107
|
||||
2800 16738.585 -0.046813448 0 5269.5076 14.511073
|
||||
2850 16738.487 -0.012558719 0 5269.5111 14.510111
|
||||
2900 16738.465 -0.0026252725 0 5269.514 14.510277
|
||||
2950 16738.476 -0.0082220764 0 5269.512 14.510223
|
||||
3000 16738.66 -0.071284779 0 5269.507 14.509758
|
||||
3050 16715.332 7.2419351 0 5269.476 14.870305
|
||||
3100 16653.226 26.818761 0 5269.5009 14.496764
|
||||
3150 16739.351 -0.30690375 0 5269.4886 13.643904
|
||||
3200 16733.238 1.6025328 0 5269.4737 12.016934
|
||||
3250 16734.374 1.2554428 0 5269.4841 11.963561
|
||||
3300 16732.156 1.9585967 0 5269.4893 12.234024
|
||||
3350 16738.655 -0.079693236 0 5269.497 12.092757
|
||||
3400 16738.543 -0.042215005 0 5269.4991 12.092809
|
||||
3450 16738.591 -0.059327511 0 5269.4972 12.092536
|
||||
3500 16738.759 -0.11761245 0 5269.4918 12.09203
|
||||
3550 16713.405 7.846062 0 5269.4737 12.389816
|
||||
3600 16734.939 1.0821936 0 5269.4891 12.173591
|
||||
3650 16738.808 -0.13663195 0 5269.4882 12.027009
|
||||
3700 16738.602 -0.070934367 0 5269.4889 12.025288
|
||||
3750 16737.731 0.20706557 0 5269.4927 12.061948
|
||||
3800 16738.578 -0.05582043 0 5269.4965 12.035665
|
||||
3850 16738.471 -0.016307928 0 5269.5024 12.035302
|
||||
3900 16738.449 -0.0058182199 0 5269.5059 12.035401
|
||||
3950 16738.439 -0.0012027325 0 5269.5074 12.035461
|
||||
4000 16738.436 -0.00020698452 0 5269.5075 12.035469
|
||||
4050 16738.437 0 0 5269.5078 12.035454
|
||||
4100 16738.437 0 0 5269.508 12.035435
|
||||
4150 16738.438 0 0 5269.5081 12.035426
|
||||
4200 16738.438 0 0 5269.5083 12.035432
|
||||
4250 16738.439 0 0 5269.5085 12.035447
|
||||
4300 16738.439 0 0 5269.5086 12.035463
|
||||
4350 16738.44 0 0 5269.5087 12.035474
|
||||
4400 16738.44 0 0 5269.5088 12.035478
|
||||
4450 16738.44 0 0 5269.5089 12.035474
|
||||
4500 16738.44 0 0 5269.509 12.035462
|
||||
4550 16738.441 0 0 5269.5092 12.035449
|
||||
4600 16738.441 0 0 5269.5093 12.035445
|
||||
4650 16738.442 0 0 5269.5095 12.035451
|
||||
4700 16738.442 0 0 5269.5096 12.03546
|
||||
4750 16738.443 0 0 5269.5097 12.035465
|
||||
4800 16738.443 0 0 5269.5098 12.035466
|
||||
4850 16738.443 0 0 5269.51 12.035463
|
||||
4900 16738.444 0 0 5269.5101 12.035456
|
||||
4950 16738.444 0 0 5269.5102 12.035447
|
||||
5000 16738.445 0 0 5269.5104 12.03544
|
||||
5050 16738.445 0 0 5269.5105 12.035442
|
||||
5100 16738.446 0 0 5269.5107 12.035455
|
||||
5150 16738.446 0 0 5269.5108 12.03547
|
||||
5200 16738.446 0 0 5269.5109 12.035479
|
||||
5250 16738.447 0 0 5269.511 12.035479
|
||||
5300 16738.447 0 0 5269.5111 12.03547
|
||||
5350 16738.447 0 0 5269.5112 12.035454
|
||||
5400 16738.448 0 0 5269.5113 12.035434
|
||||
5450 16738.448 0 0 5269.5115 12.03542
|
||||
5500 16738.449 0 0 5269.5117 12.035422
|
||||
5550 16738.457 -0.0030919234 0 5269.5111 12.035383
|
||||
5600 16738.51 -0.021618357 0 5269.5092 12.035106
|
||||
5650 16738.622 -0.059214788 0 5269.507 12.035694
|
||||
5700 16395.28 108.06942 0 5269.5463 24.369038
|
||||
5750 16738.544 -0.033973429 0 5269.5077 12.011261
|
||||
5800 16738.456 -0.0037013529 0 5269.5102 12.011675
|
||||
5850 16738.451 0 0 5269.5123 12.011709
|
||||
5900 16738.451 -0.00022115871 0 5269.5122 12.011687
|
||||
5950 16738.452 -0.00024253349 0 5269.5124 12.011678
|
||||
6000 16738.452 0 0 5269.5128 12.011688
|
||||
6050 16738.453 0 0 5269.513 12.011702
|
||||
6100 16738.453 0 0 5269.5131 12.011716
|
||||
6150 16738.454 0 0 5269.5132 12.011725
|
||||
6200 16738.454 0 0 5269.5133 12.011728
|
||||
6250 16738.454 0 0 5269.5134 12.011723
|
||||
6300 16738.455 0 0 5269.5135 12.011712
|
||||
6350 16738.455 0 0 5269.5137 12.0117
|
||||
6400 16738.456 0 0 5269.5138 12.011697
|
||||
6450 16738.456 0 0 5269.514 12.011704
|
||||
6500 16738.456 0 0 5269.5141 12.011714
|
||||
6550 16738.457 0 0 5269.5142 12.011719
|
||||
6600 16738.457 0 0 5269.5143 12.011718
|
||||
6650 16738.458 0 0 5269.5144 12.011713
|
||||
6700 16738.458 0 0 5269.5146 12.011705
|
||||
6750 16738.459 0 0 5269.5147 12.011696
|
||||
6800 16738.459 0 0 5269.5149 12.01169
|
||||
6850 16738.46 0 0 5269.515 12.011695
|
||||
6900 16738.46 0 0 5269.5152 12.01171
|
||||
6950 16738.46 0 0 5269.5153 12.011726
|
||||
7000 16738.461 0 0 5269.5154 12.011736
|
||||
7050 16738.461 0 0 5269.5155 12.011737
|
||||
7100 16738.461 0 0 5269.5155 12.011728
|
||||
7150 16738.461 0 0 5269.5156 12.011712
|
||||
7200 16738.462 0 0 5269.5158 12.011691
|
||||
7250 16738.463 0 0 5269.516 12.011676
|
||||
7300 16738.463 0 0 5269.5162 12.011677
|
||||
7350 16738.464 0 0 5269.5164 12.011693
|
||||
7400 16738.464 0 0 5269.5165 12.011713
|
||||
7450 16738.465 0 0 5269.5166 12.011729
|
||||
7500 16738.465 0 0 5269.5167 12.011736
|
||||
7550 16738.465 0 0 5269.5168 12.011734
|
||||
7600 16738.465 0 0 5269.5168 12.011722
|
||||
7650 16738.466 0 0 5269.517 12.011704
|
||||
7700 16738.466 0 0 5269.5171 12.011687
|
||||
7750 16738.467 0 0 5269.5173 12.011681
|
||||
7800 16738.467 0 0 5269.5175 12.011687
|
||||
7850 16738.468 0 0 5269.5176 12.0117
|
||||
7900 16738.468 0 0 5269.5178 12.011712
|
||||
7950 16738.469 0 0 5269.5179 12.011721
|
||||
8000 16738.469 0 0 5269.518 12.011724
|
||||
8050 16738.469 0 0 5269.5181 12.01172
|
||||
8100 16738.47 0 0 5269.5182 12.011709
|
||||
8150 16738.47 0 0 5269.5183 12.0117
|
||||
8200 16738.47 0 0 5269.5185 12.0117
|
||||
8250 16738.471 0 0 5269.5186 12.011709
|
||||
8300 16738.471 0 0 5269.5187 12.011719
|
||||
8350 16738.472 0 0 5269.5189 12.011723
|
||||
8400 16738.472 0 0 5269.519 12.01172
|
||||
8450 16738.473 -0.00039690661 0 5269.5189 12.011706
|
||||
8500 16738.481 -0.0034646802 0 5269.5182 12.011643
|
||||
8550 16738.483 -0.0045307409 0 5269.5178 12.011621
|
||||
8600 16738.474 -0.00076532814 0 5269.5189 12.011681
|
||||
8650 16738.474 0 0 5269.5197 12.011699
|
||||
8700 16738.475 0 0 5269.5199 12.011715
|
||||
8750 16738.475 0 0 5269.52 12.011732
|
||||
8800 16738.475 0 0 5269.52 12.011743
|
||||
8850 16738.476 0 0 5269.5201 12.011744
|
||||
8900 16738.476 0 0 5269.5202 12.011735
|
||||
8950 16738.476 0 0 5269.5203 12.011719
|
||||
9000 16738.477 0 0 5269.5205 12.011698
|
||||
9050 16738.477 0 0 5269.5206 12.011683
|
||||
9100 16738.478 0 0 5269.5208 12.011684
|
||||
9150 16738.479 0 0 5269.521 12.011701
|
||||
9200 16738.479 0 0 5269.5212 12.011722
|
||||
9250 16738.479 0 0 5269.5213 12.011738
|
||||
9300 16738.48 0 0 5269.5214 12.011746
|
||||
9350 16738.48 0 0 5269.5214 12.011744
|
||||
9400 16738.48 0 0 5269.5215 12.011732
|
||||
9450 16738.48 0 0 5269.5216 12.011715
|
||||
9500 16738.481 -0.0003765244 0 5269.5216 12.011692
|
||||
9550 16738.493 -0.0053156161 0 5269.5203 12.011611
|
||||
9600 16738.549 -0.026814371 0 5269.5163 12.011415
|
||||
9650 16738.765 -0.10191524 0 5269.5092 12.011013
|
||||
9700 16735.041 1.0589895 0 5269.4979 12.062708
|
||||
9750 16738.013 0.13550073 0 5269.5101 11.407245
|
||||
9800 16738.512 -0.011620328 0 5269.5201 11.394973
|
||||
9850 16738.489 -0.00067270555 0 5269.5237 11.395098
|
||||
9900 16738.489 -0.00024984581 0 5269.5242 11.395084
|
||||
9950 16738.49 0 0 5269.5245 11.395076
|
||||
10000 16738.49 0 0 5269.5246 11.395075
|
||||
Loop time of 0.237242 on 1 procs for 10000 steps with 81 atoms
|
||||
|
||||
Pair time (%) = 0.0151787 (6.39797)
|
||||
Neigh time (%) = 0.04145 (17.4716)
|
||||
Comm time (%) = 0.0162556 (6.85191)
|
||||
Outpt time (%) = 0.0291288 (12.2781)
|
||||
Other time (%) = 0.135229 (57.0004)
|
||||
|
||||
Nlocal: 81 ave 81 max 81 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 84 ave 84 max 84 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 0 ave 0 max 0 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 0
|
||||
Ave neighs/atom = 0
|
||||
Neighbor list builds = 998
|
||||
Dangerous builds = 997
|
|
@ -1,306 +0,0 @@
|
|||
LAMMPS (10 Sep 2010)
|
||||
# Simple rigid body system
|
||||
|
||||
units lj
|
||||
atom_style atomic
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
|
||||
read_data data.rigid
|
||||
orthogonal box = (-12 -12 -12) to (12 12 12)
|
||||
1 by 2 by 2 processor grid
|
||||
81 atoms
|
||||
|
||||
velocity all create 100.0 4928459
|
||||
|
||||
# unconnected bodies
|
||||
|
||||
group clump1 id <> 1 9
|
||||
9 atoms in group clump1
|
||||
group clump2 id <> 10 18
|
||||
9 atoms in group clump2
|
||||
group clump3 id <> 19 27
|
||||
9 atoms in group clump3
|
||||
group clump4 id <> 28 36
|
||||
9 atoms in group clump4
|
||||
group clump5 id <> 37 45
|
||||
9 atoms in group clump5
|
||||
group clump6 id <> 46 54
|
||||
9 atoms in group clump6
|
||||
group clump7 id <> 55 63
|
||||
9 atoms in group clump7
|
||||
group clump8 id <> 64 72
|
||||
9 atoms in group clump8
|
||||
group clump9 id <> 73 81
|
||||
9 atoms in group clump9
|
||||
|
||||
fix 1 all rigid group 9 clump1 clump2 clump3 clump4 clump5 clump6 clump7 clump8 clump9
|
||||
9 rigid bodies with 81 atoms
|
||||
|
||||
# 1 chain of connected bodies
|
||||
|
||||
#group clump1 id <> 1 9
|
||||
#group clump2 id <> 9 18
|
||||
#group clump3 id <> 18 27
|
||||
#group clump4 id <> 27 36
|
||||
#group clump5 id <> 36 45
|
||||
#group clump6 id <> 45 54
|
||||
#group clump7 id <> 54 63
|
||||
#group clump8 id <> 63 72
|
||||
#group clump9 id <> 72 81
|
||||
|
||||
#fix 1 all poems group clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9
|
||||
|
||||
# 2 chains of connected bodies
|
||||
|
||||
#group clump1 id <> 1 9
|
||||
#group clump2 id <> 9 18
|
||||
#group clump3 id <> 18 27
|
||||
#group clump4 id <> 27 36
|
||||
#group clump5 id <> 37 45
|
||||
#group clump6 id <> 45 54
|
||||
#group clump7 id <> 54 63
|
||||
#group clump8 id <> 63 72
|
||||
#group clump9 id <> 72 81
|
||||
|
||||
#fix 1 all poems group clump1 clump2 clump3 clump4
|
||||
#fix 2 all poems group clump5 clump6 clump7 clump8 clump9
|
||||
|
||||
neigh_modify exclude group clump1 clump1
|
||||
neigh_modify exclude group clump2 clump2
|
||||
neigh_modify exclude group clump3 clump3
|
||||
neigh_modify exclude group clump4 clump4
|
||||
neigh_modify exclude group clump5 clump5
|
||||
neigh_modify exclude group clump6 clump6
|
||||
neigh_modify exclude group clump7 clump7
|
||||
neigh_modify exclude group clump8 clump8
|
||||
neigh_modify exclude group clump9 clump9
|
||||
|
||||
thermo 100
|
||||
dump 1 all atom 50 dump.rigid
|
||||
|
||||
timestep 0.0001
|
||||
thermo 50
|
||||
run 10000
|
||||
Memory usage per processor = 1.59069 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 115.29439 5235.9179 0 5272.2142 -2.7403788
|
||||
50 14910.685 571.71558 0 5265.82 32.006171
|
||||
100 16298.442 136.66184 0 5267.653 16.444229
|
||||
150 16682.606 17.490511 0 5269.4219 14.900344
|
||||
200 16733.929 1.372872 0 5269.4617 14.569267
|
||||
250 16738.853 -0.15252816 0 5269.4864 14.496404
|
||||
300 16738.588 -0.055171335 0 5269.5002 14.496025
|
||||
350 16738.492 -0.017444677 0 5269.5077 14.496446
|
||||
400 16738.464 -0.0060102023 0 5269.5104 14.496618
|
||||
450 16738.455 -0.0012713351 0 5269.5124 14.496701
|
||||
500 16738.455 -0.00081068621 0 5269.5128 14.496709
|
||||
550 16738.455 -0.00083203497 0 5269.5129 14.496707
|
||||
600 16738.455 -0.00058355356 0 5269.5131 14.496709
|
||||
650 16738.455 -0.00047226704 0 5269.5131 14.496708
|
||||
700 16738.455 0 0 5269.5136 14.496713
|
||||
750 16738.455 0 0 5269.5136 14.49671
|
||||
800 16738.455 0 0 5269.5137 14.496709
|
||||
850 16738.455 0 0 5269.5137 14.49671
|
||||
900 16738.456 0 0 5269.5138 14.496713
|
||||
950 16738.462 -0.0035323872 0 5269.5122 14.496671
|
||||
1000 16738.586 -0.051135144 0 5269.5036 14.496229
|
||||
1050 16737.358 0.32995057 0 5269.4981 14.525763
|
||||
1100 16737.892 0.16210246 0 5269.4984 14.531983
|
||||
1150 16738.703 -0.089235095 0 5269.5025 14.509899
|
||||
1200 16738.466 -0.0075446243 0 5269.5096 14.510615
|
||||
1250 16738.456 0 0 5269.514 14.510704
|
||||
1300 16738.457 0 0 5269.5141 14.510701
|
||||
1350 16738.457 0 0 5269.5141 14.510699
|
||||
1400 16738.457 -0.00044736511 0 5269.5138 14.510693
|
||||
1450 16738.458 -0.0010971179 0 5269.5134 14.510687
|
||||
1500 16738.458 -0.00057885428 0 5269.5139 14.510698
|
||||
1550 16738.457 0 0 5269.5143 14.51071
|
||||
1600 16738.457 0 0 5269.5144 14.510712
|
||||
1650 16738.457 0 0 5269.5144 14.510712
|
||||
1700 16738.458 0 0 5269.5144 14.51071
|
||||
1750 16738.458 0 0 5269.5145 14.510708
|
||||
1800 16738.458 0 0 5269.5145 14.510706
|
||||
1850 16738.458 0 0 5269.5146 14.510705
|
||||
1900 16738.458 0 0 5269.5146 14.510706
|
||||
1950 16738.465 -0.0031733615 0 5269.5134 14.510659
|
||||
2000 16738.491 -0.013255268 0 5269.5117 14.510532
|
||||
2050 16738.556 -0.0365811 0 5269.5087 14.51029
|
||||
2100 16738.633 -0.063209659 0 5269.5065 14.510219
|
||||
2150 16738.607 -0.05601761 0 5269.5055 14.510231
|
||||
2200 16738.557 -0.038423032 0 5269.5072 14.510404
|
||||
2250 16738.515 -0.023709918 0 5269.5088 14.510539
|
||||
2300 16738.489 -0.013249035 0 5269.5111 14.510621
|
||||
2350 16738.468 -0.0045563719 0 5269.5131 14.510714
|
||||
2400 16738.46 -0.00052194273 0 5269.5146 14.510771
|
||||
2450 16738.464 -0.0023259756 0 5269.514 14.510746
|
||||
2500 16738.468 -0.0051929186 0 5269.5127 14.510731
|
||||
2550 16738.581 -0.044940117 0 5269.5085 14.510315
|
||||
2600 16738.427 -7.9722858e-05 0 5269.5046 14.510657
|
||||
2650 16733.017 1.705148 0 5269.5067 14.596295
|
||||
2700 16738.761 -0.10614946 0 5269.5038 14.499584
|
||||
2750 16733.973 1.4038179 0 5269.5064 14.598107
|
||||
2800 16738.585 -0.046813448 0 5269.5076 14.511073
|
||||
2850 16738.487 -0.012558719 0 5269.5111 14.510111
|
||||
2900 16738.465 -0.0026252725 0 5269.514 14.510277
|
||||
2950 16738.476 -0.0082220764 0 5269.512 14.510223
|
||||
3000 16738.66 -0.071284779 0 5269.507 14.509758
|
||||
3050 16715.332 7.2419351 0 5269.476 14.870305
|
||||
3100 16653.226 26.818761 0 5269.5009 14.496764
|
||||
3150 16739.351 -0.30690375 0 5269.4886 13.643904
|
||||
3200 16733.238 1.6025328 0 5269.4737 12.016934
|
||||
3250 16734.374 1.2554428 0 5269.4841 11.963561
|
||||
3300 16732.156 1.9585967 0 5269.4893 12.234024
|
||||
3350 16738.655 -0.079693236 0 5269.497 12.092757
|
||||
3400 16738.543 -0.042215005 0 5269.4991 12.092809
|
||||
3450 16738.591 -0.059327511 0 5269.4972 12.092536
|
||||
3500 16738.759 -0.11761245 0 5269.4918 12.09203
|
||||
3550 16713.405 7.846062 0 5269.4737 12.389816
|
||||
3600 16734.939 1.0821936 0 5269.4891 12.173591
|
||||
3650 16738.808 -0.13663195 0 5269.4882 12.027009
|
||||
3700 16738.602 -0.070934367 0 5269.4889 12.025288
|
||||
3750 16737.731 0.20706557 0 5269.4927 12.061948
|
||||
3800 16738.578 -0.05582043 0 5269.4965 12.035665
|
||||
3850 16738.471 -0.016307928 0 5269.5024 12.035302
|
||||
3900 16738.449 -0.0058182199 0 5269.5059 12.035401
|
||||
3950 16738.439 -0.0012027325 0 5269.5074 12.035461
|
||||
4000 16738.436 -0.00020698452 0 5269.5075 12.035469
|
||||
4050 16738.437 0 0 5269.5078 12.035454
|
||||
4100 16738.437 0 0 5269.508 12.035435
|
||||
4150 16738.438 0 0 5269.5081 12.035426
|
||||
4200 16738.438 0 0 5269.5083 12.035432
|
||||
4250 16738.439 0 0 5269.5085 12.035447
|
||||
4300 16738.439 0 0 5269.5086 12.035463
|
||||
4350 16738.44 0 0 5269.5087 12.035474
|
||||
4400 16738.44 0 0 5269.5088 12.035478
|
||||
4450 16738.44 0 0 5269.5089 12.035474
|
||||
4500 16738.44 0 0 5269.509 12.035462
|
||||
4550 16738.441 0 0 5269.5092 12.035449
|
||||
4600 16738.441 0 0 5269.5093 12.035445
|
||||
4650 16738.442 0 0 5269.5095 12.035451
|
||||
4700 16738.442 0 0 5269.5096 12.03546
|
||||
4750 16738.443 0 0 5269.5097 12.035465
|
||||
4800 16738.443 0 0 5269.5098 12.035466
|
||||
4850 16738.443 0 0 5269.51 12.035463
|
||||
4900 16738.444 0 0 5269.5101 12.035456
|
||||
4950 16738.444 0 0 5269.5102 12.035447
|
||||
5000 16738.445 0 0 5269.5104 12.03544
|
||||
5050 16738.445 0 0 5269.5105 12.035442
|
||||
5100 16738.446 0 0 5269.5107 12.035455
|
||||
5150 16738.446 0 0 5269.5108 12.03547
|
||||
5200 16738.446 0 0 5269.5109 12.035479
|
||||
5250 16738.447 0 0 5269.511 12.035479
|
||||
5300 16738.447 0 0 5269.5111 12.03547
|
||||
5350 16738.447 0 0 5269.5112 12.035454
|
||||
5400 16738.448 0 0 5269.5113 12.035434
|
||||
5450 16738.448 0 0 5269.5115 12.03542
|
||||
5500 16738.449 0 0 5269.5117 12.035422
|
||||
5550 16738.457 -0.0030919234 0 5269.5111 12.035383
|
||||
5600 16738.51 -0.021618357 0 5269.5092 12.035106
|
||||
5650 16738.622 -0.059214788 0 5269.507 12.035694
|
||||
5700 16395.28 108.06942 0 5269.5463 24.369038
|
||||
5750 16738.544 -0.033973429 0 5269.5077 12.011261
|
||||
5800 16738.456 -0.0037013529 0 5269.5102 12.011675
|
||||
5850 16738.451 0 0 5269.5123 12.011709
|
||||
5900 16738.451 -0.00022115871 0 5269.5122 12.011687
|
||||
5950 16738.452 -0.00024253349 0 5269.5124 12.011678
|
||||
6000 16738.452 0 0 5269.5128 12.011688
|
||||
6050 16738.453 0 0 5269.513 12.011702
|
||||
6100 16738.453 0 0 5269.5131 12.011716
|
||||
6150 16738.454 0 0 5269.5132 12.011725
|
||||
6200 16738.454 0 0 5269.5133 12.011728
|
||||
6250 16738.454 0 0 5269.5134 12.011723
|
||||
6300 16738.455 0 0 5269.5135 12.011712
|
||||
6350 16738.455 0 0 5269.5137 12.0117
|
||||
6400 16738.456 0 0 5269.5138 12.011697
|
||||
6450 16738.456 0 0 5269.514 12.011704
|
||||
6500 16738.456 0 0 5269.5141 12.011714
|
||||
6550 16738.457 0 0 5269.5142 12.011719
|
||||
6600 16738.457 0 0 5269.5143 12.011718
|
||||
6650 16738.458 0 0 5269.5144 12.011713
|
||||
6700 16738.458 0 0 5269.5146 12.011705
|
||||
6750 16738.459 0 0 5269.5147 12.011696
|
||||
6800 16738.459 0 0 5269.5149 12.01169
|
||||
6850 16738.46 0 0 5269.515 12.011695
|
||||
6900 16738.46 0 0 5269.5152 12.01171
|
||||
6950 16738.46 0 0 5269.5153 12.011726
|
||||
7000 16738.461 0 0 5269.5154 12.011736
|
||||
7050 16738.461 0 0 5269.5155 12.011737
|
||||
7100 16738.461 0 0 5269.5155 12.011728
|
||||
7150 16738.461 0 0 5269.5156 12.011712
|
||||
7200 16738.462 0 0 5269.5158 12.011691
|
||||
7250 16738.463 0 0 5269.516 12.011676
|
||||
7300 16738.463 0 0 5269.5162 12.011677
|
||||
7350 16738.464 0 0 5269.5164 12.011693
|
||||
7400 16738.464 0 0 5269.5165 12.011713
|
||||
7450 16738.465 0 0 5269.5166 12.011729
|
||||
7500 16738.465 0 0 5269.5167 12.011736
|
||||
7550 16738.465 0 0 5269.5168 12.011734
|
||||
7600 16738.465 0 0 5269.5168 12.011722
|
||||
7650 16738.466 0 0 5269.517 12.011704
|
||||
7700 16738.466 0 0 5269.5171 12.011687
|
||||
7750 16738.467 0 0 5269.5173 12.011681
|
||||
7800 16738.467 0 0 5269.5175 12.011687
|
||||
7850 16738.468 0 0 5269.5176 12.0117
|
||||
7900 16738.468 0 0 5269.5178 12.011712
|
||||
7950 16738.469 0 0 5269.5179 12.011721
|
||||
8000 16738.469 0 0 5269.518 12.011724
|
||||
8050 16738.469 0 0 5269.5181 12.01172
|
||||
8100 16738.47 0 0 5269.5182 12.011709
|
||||
8150 16738.47 0 0 5269.5183 12.0117
|
||||
8200 16738.47 0 0 5269.5185 12.0117
|
||||
8250 16738.471 0 0 5269.5186 12.011709
|
||||
8300 16738.471 0 0 5269.5187 12.011719
|
||||
8350 16738.472 0 0 5269.5189 12.011723
|
||||
8400 16738.472 0 0 5269.519 12.01172
|
||||
8450 16738.473 -0.00039690661 0 5269.5189 12.011706
|
||||
8500 16738.481 -0.0034646802 0 5269.5182 12.011643
|
||||
8550 16738.483 -0.0045307409 0 5269.5178 12.011621
|
||||
8600 16738.474 -0.00076532813 0 5269.5189 12.011681
|
||||
8650 16738.474 0 0 5269.5197 12.011699
|
||||
8700 16738.475 0 0 5269.5199 12.011715
|
||||
8750 16738.475 0 0 5269.52 12.011732
|
||||
8800 16738.475 0 0 5269.52 12.011743
|
||||
8850 16738.476 0 0 5269.5201 12.011744
|
||||
8900 16738.476 0 0 5269.5202 12.011735
|
||||
8950 16738.476 0 0 5269.5203 12.011719
|
||||
9000 16738.477 0 0 5269.5205 12.011698
|
||||
9050 16738.477 0 0 5269.5206 12.011683
|
||||
9100 16738.478 0 0 5269.5208 12.011684
|
||||
9150 16738.479 0 0 5269.521 12.011701
|
||||
9200 16738.479 0 0 5269.5212 12.011722
|
||||
9250 16738.479 0 0 5269.5213 12.011738
|
||||
9300 16738.48 0 0 5269.5214 12.011746
|
||||
9350 16738.48 0 0 5269.5214 12.011744
|
||||
9400 16738.48 0 0 5269.5215 12.011732
|
||||
9450 16738.48 0 0 5269.5216 12.011715
|
||||
9500 16738.481 -0.0003765244 0 5269.5216 12.011692
|
||||
9550 16738.493 -0.0053156161 0 5269.5203 12.011611
|
||||
9600 16738.549 -0.026814371 0 5269.5163 12.011415
|
||||
9650 16738.765 -0.10191523 0 5269.5092 12.011013
|
||||
9700 16735.041 1.0589894 0 5269.4979 12.062708
|
||||
9750 16738.013 0.13550078 0 5269.5101 11.407245
|
||||
9800 16738.512 -0.011620328 0 5269.5201 11.394973
|
||||
9850 16738.489 -0.00067270552 0 5269.5237 11.395098
|
||||
9900 16738.489 -0.00024984578 0 5269.5242 11.395084
|
||||
9950 16738.49 0 0 5269.5245 11.395076
|
||||
10000 16738.49 0 0 5269.5246 11.395075
|
||||
Loop time of 0.367899 on 4 procs for 10000 steps with 81 atoms
|
||||
|
||||
Pair time (%) = 0.00572926 (1.55729)
|
||||
Neigh time (%) = 0.0134615 (3.65903)
|
||||
Comm time (%) = 0.171846 (46.7102)
|
||||
Outpt time (%) = 0.0356522 (9.69078)
|
||||
Other time (%) = 0.141209 (38.3827)
|
||||
|
||||
Nlocal: 20.25 ave 38 max 3 min
|
||||
Histogram: 1 0 1 0 0 0 1 0 0 1
|
||||
Nghost: 27.25 ave 48 max 13 min
|
||||
Histogram: 1 0 1 1 0 0 0 0 0 1
|
||||
Neighs: 0 ave 0 max 0 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 0
|
||||
Ave neighs/atom = 0
|
||||
Neighbor list builds = 998
|
||||
Dangerous builds = 997
|
|
@ -1,306 +0,0 @@
|
|||
LAMMPS (10 Sep 2010)
|
||||
# Simple rigid body system
|
||||
|
||||
units lj
|
||||
atom_style atomic
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
|
||||
read_data data.rigid
|
||||
orthogonal box = (-12 -12 -12) to (12 12 12)
|
||||
1 by 1 by 1 processor grid
|
||||
81 atoms
|
||||
|
||||
velocity all create 100.0 4928459
|
||||
|
||||
# unconnected bodies
|
||||
|
||||
#group clump1 id <> 1 9
|
||||
#group clump2 id <> 10 18
|
||||
#group clump3 id <> 19 27
|
||||
#group clump4 id <> 28 36
|
||||
#group clump5 id <> 37 45
|
||||
#group clump6 id <> 46 54
|
||||
#group clump7 id <> 55 63
|
||||
#group clump8 id <> 64 72
|
||||
#group clump9 id <> 73 81
|
||||
|
||||
#fix 1 all rigid group 9 clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9
|
||||
|
||||
# 1 chain of connected bodies
|
||||
|
||||
group clump1 id <> 1 9
|
||||
9 atoms in group clump1
|
||||
group clump2 id <> 9 18
|
||||
10 atoms in group clump2
|
||||
group clump3 id <> 18 27
|
||||
10 atoms in group clump3
|
||||
group clump4 id <> 27 36
|
||||
10 atoms in group clump4
|
||||
group clump5 id <> 36 45
|
||||
10 atoms in group clump5
|
||||
group clump6 id <> 45 54
|
||||
10 atoms in group clump6
|
||||
group clump7 id <> 54 63
|
||||
10 atoms in group clump7
|
||||
group clump8 id <> 63 72
|
||||
10 atoms in group clump8
|
||||
group clump9 id <> 72 81
|
||||
10 atoms in group clump9
|
||||
|
||||
fix 1 all poems group clump1 clump2 clump3 clump4 clump5 clump6 clump7 clump8 clump9
|
||||
1 clusters, 9 bodies, 8 joints, 81 atoms
|
||||
|
||||
# 2 chains of connected bodies
|
||||
|
||||
#group clump1 id <> 1 9
|
||||
#group clump2 id <> 9 18
|
||||
#group clump3 id <> 18 27
|
||||
#group clump4 id <> 27 36
|
||||
#group clump5 id <> 37 45
|
||||
#group clump6 id <> 45 54
|
||||
#group clump7 id <> 54 63
|
||||
#group clump8 id <> 63 72
|
||||
#group clump9 id <> 72 81
|
||||
|
||||
#fix 1 all poems group clump1 clump2 clump3 clump4
|
||||
#fix 2 all poems group clump5 clump6 clump7 clump8 clump9
|
||||
|
||||
neigh_modify exclude group clump1 clump1
|
||||
neigh_modify exclude group clump2 clump2
|
||||
neigh_modify exclude group clump3 clump3
|
||||
neigh_modify exclude group clump4 clump4
|
||||
neigh_modify exclude group clump5 clump5
|
||||
neigh_modify exclude group clump6 clump6
|
||||
neigh_modify exclude group clump7 clump7
|
||||
neigh_modify exclude group clump8 clump8
|
||||
neigh_modify exclude group clump9 clump9
|
||||
|
||||
thermo 100
|
||||
dump 1 all atom 50 dump.rigid
|
||||
|
||||
timestep 0.0001
|
||||
thermo 50
|
||||
run 10000
|
||||
Memory usage per processor = 1.70328 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 217.7783 3430.3907 0 3466.6871 -2.7403788
|
||||
50 13679.637 1404.2468 0 3684.1863 12.446066
|
||||
100 16777.225 888.87665 0 3685.0808 -31.828677
|
||||
150 19595.365 418.45042 0 3684.3446 40.709078
|
||||
200 18524.188 596.47273 0 3683.8375 -0.8159371
|
||||
250 21015.789 180.96521 0 3683.5967 -10.042469
|
||||
300 20785.513 219.25314 0 3683.5053 2.6452719
|
||||
350 21072.46 171.2554 0 3683.3321 7.0609024
|
||||
400 19956.414 356.36381 0 3682.4328 19.320259
|
||||
450 20724.42 227.73284 0 3681.8028 8.1259249
|
||||
500 20152.578 322.71466 0 3681.4777 5.4929878
|
||||
550 20017.022 345.29701 0 3681.4673 5.4661666
|
||||
600 17897.743 698.72196 0 3681.6791 3.2854742
|
||||
650 17297.758 796.60256 0 3679.5623 15.191113
|
||||
700 18581.934 584.29715 0 3681.2861 5.1588289
|
||||
750 21774.158 52.821062 0 3681.8474 -10.775664
|
||||
800 21604.055 81.188546 0 3681.8644 -3.2045742
|
||||
850 17821.483 711.53827 0 3681.7854 7.4384279
|
||||
900 21033.292 175.98127 0 3681.5299 -16.345167
|
||||
950 20968.166 186.59847 0 3681.2929 -2.330456
|
||||
1000 20490.66 266.19375 0 3681.3037 11.787982
|
||||
1050 20222.396 310.94072 0 3681.34 -8.3459539
|
||||
1100 21321.687 127.61533 0 3681.2299 -1.2184716
|
||||
1150 20849.582 206.01696 0 3680.9472 -0.86699128
|
||||
1200 21815.003 45.317411 0 3681.1512 1.5988314
|
||||
1250 18655.437 572.41453 0 3681.654 10.06408
|
||||
1300 20780.781 217.3651 0 3680.8286 6.0538613
|
||||
1350 20558.971 254.36486 0 3680.8601 -3.6773909
|
||||
1400 21485.029 99.812878 0 3680.6511 -16.185476
|
||||
1450 21771.107 52.15963 0 3680.6775 -2.4756665
|
||||
1500 21520.949 93.503894 0 3680.3286 2.1023576
|
||||
1550 21351.418 121.68135 0 3680.2511 5.515991
|
||||
1600 20778.805 216.92184 0 3680.0559 15.089195
|
||||
1650 21477.637 100.21861 0 3679.8247 -1.1045435
|
||||
1700 18501.333 596.48019 0 3680.0357 -15.679753
|
||||
1750 18563.639 587.34833 0 3681.2882 33.532275
|
||||
1800 19110.179 494.82437 0 3679.8543 18.024066
|
||||
1850 21364.184 119.23664 0 3679.9339 2.5290486
|
||||
1900 20146.607 322.15196 0 3679.9197 5.7315448
|
||||
1950 20692.671 231.25334 0 3680.0319 4.297781
|
||||
2000 20943.905 189.11203 0 3679.7629 -22.644315
|
||||
2050 19667.921 401.85257 0 3679.8394 3.6245116
|
||||
2100 20280.245 299.79467 0 3679.8355 7.4805416
|
||||
2150 19181.426 483.59356 0 3680.498 22.628517
|
||||
2200 21300.763 130.60419 0 3680.7314 4.7084861
|
||||
2250 20485.71 266.8445 0 3681.1294 -8.6528765
|
||||
2300 18650.247 572.72596 0 3681.1005 -5.2588622
|
||||
2350 21514.872 95.389358 0 3681.2014 -9.3766026
|
||||
2400 21464.017 103.93919 0 3681.2753 -29.502923
|
||||
2450 20104.665 331.50772 0 3682.2852 35.530505
|
||||
2500 20768.699 220.94747 0 3682.3974 -12.382718
|
||||
2550 20474.476 269.8309 0 3682.2435 -22.601282
|
||||
2600 21462.922 105.12338 0 3682.2771 -10.137895
|
||||
2650 20938.842 192.54497 0 3682.3519 4.976155
|
||||
2700 18604.089 582.03799 0 3682.7195 21.990828
|
||||
2750 21184.248 151.46203 0 3682.17 -8.6423554
|
||||
2800 21525.385 94.582968 0 3682.1471 -6.4679832
|
||||
2850 18614.698 579.55541 0 3682.005 16.879889
|
||||
2900 20766.017 220.9412 0 3681.944 6.0675076
|
||||
2950 20866.735 204.22266 0 3682.0118 5.5391341
|
||||
3000 17825.523 711.72832 0 3682.6489 45.323056
|
||||
3050 19727.886 394.01838 0 3681.9994 4.5396273
|
||||
3100 20185.832 317.79283 0 3682.0982 10.108668
|
||||
3150 21019.791 178.6322 0 3681.9308 10.003636
|
||||
3200 21229.953 143.56002 0 3681.8855 -0.97434809
|
||||
3250 20473.122 268.51787 0 3680.7049 12.55376
|
||||
3300 18333.322 626.87453 0 3682.4283 15.355535
|
||||
3350 21238.336 142.36604 0 3682.0886 2.0657689
|
||||
3400 20490.484 267.03278 0 3682.1135 8.3788197
|
||||
3450 21803.945 47.977663 0 3681.9685 -6.1929877
|
||||
3500 21384.982 117.59875 0 3681.7624 -7.2450054
|
||||
3550 20222.68 311.28304 0 3681.7296 -3.1364401
|
||||
3600 20112.252 329.6107 0 3681.6527 -5.0793671
|
||||
3650 20898.22 198.595 0 3681.6317 -3.775415
|
||||
3700 20858.376 205.14765 0 3681.5437 -9.4089654
|
||||
3750 20526.641 260.59348 0 3681.7004 5.4684308
|
||||
3800 21837.985 42.007027 0 3681.6712 -1.7663833
|
||||
3850 21335.494 125.67642 0 3681.5922 2.6761702
|
||||
3900 21247.57 140.25459 0 3681.5162 2.1569887
|
||||
3950 21245.295 140.54255 0 3681.4251 -7.2422669
|
||||
4000 19821.285 377.16323 0 3680.7107 19.498099
|
||||
4050 20562.418 254.40154 0 3681.4711 -0.79137705
|
||||
4100 21660.173 71.484017 0 3681.5129 -2.3230116
|
||||
4150 20877.277 201.73878 0 3681.285 -1.8378576
|
||||
4200 20001.727 347.88922 0 3681.5103 8.3916263
|
||||
4250 19702.902 397.65875 0 3681.4757 -1.9350489
|
||||
4300 19454.252 439.11247 0 3681.4879 -1.9841374
|
||||
4350 20692.117 232.81882 0 3681.505 -14.984472
|
||||
4400 20922.502 194.60156 0 3681.6853 -11.095981
|
||||
4450 20893.237 199.41826 0 3681.6244 2.1831997
|
||||
4500 20993.824 182.65736 0 3681.628 3.7732572
|
||||
4550 21455.967 105.74866 0 3681.7431 -7.4932348
|
||||
4600 19614.5 412.18443 0 3681.2678 21.302681
|
||||
4650 19008.999 510.90971 0 3679.0761 22.632779
|
||||
4700 19224.389 477.66417 0 3681.7289 -6.8321263
|
||||
4750 21613.384 79.409006 0 3681.6396 -19.859198
|
||||
4800 19380.2 451.43705 0 3681.4704 -17.129364
|
||||
4850 20993.765 182.59217 0 3681.553 1.4371711
|
||||
4900 21655.482 72.513204 0 3681.7602 -2.5527408
|
||||
4950 20839.282 208.00786 0 3681.2216 5.9621819
|
||||
5000 17226.994 812.16817 0 3683.3338 28.814125
|
||||
5050 21717.705 62.311486 0 3681.929 1.6956893
|
||||
5100 20602.289 248.36863 0 3682.0835 4.1483126
|
||||
5150 21797.82 49.19253 0 3682.1625 -3.4289865
|
||||
5200 18298.414 632.25032 0 3681.986 -19.265493
|
||||
5250 20248.158 308.20145 0 3682.8944 14.602762
|
||||
5300 20972.698 186.36037 0 3681.8101 -8.6993727
|
||||
5350 21102.468 164.56032 0 3681.6384 -7.0987424
|
||||
5400 20129.504 326.77381 0 3681.6912 2.320202
|
||||
5450 20566.266 253.87432 0 3681.5853 1.6926503
|
||||
5500 19721.771 393.62796 0 3680.5898 12.133857
|
||||
5550 21250.043 139.54862 0 3681.2225 6.9561993
|
||||
5600 16967.617 852.54859 0 3680.4848 -25.517774
|
||||
5650 19189.88 482.00564 0 3680.3189 -16.034814
|
||||
5700 19890.322 365.71578 0 3680.7694 7.6081957
|
||||
5750 21837.921 41.379798 0 3681.0334 -8.8104668
|
||||
5800 19966.877 352.9918 0 3680.8046 -17.501443
|
||||
5850 21340.404 124.32071 0 3681.0548 2.0852534
|
||||
5900 19699.785 397.85488 0 3681.1524 -33.252713
|
||||
5950 19951.875 355.96621 0 3681.2788 24.287127
|
||||
6000 20299.079 297.91614 0 3681.0961 -7.690864
|
||||
6050 20455.903 271.54434 0 3680.8615 -7.7191717
|
||||
6100 18209.344 646.12398 0 3681.0147 4.2591925
|
||||
6150 19003.116 513.93507 0 3681.1211 25.199363
|
||||
6200 19092.196 499.31769 0 3681.3504 -7.2453763
|
||||
6250 21493.607 99.104496 0 3681.3724 -9.6918574
|
||||
6300 21398.382 114.90484 0 3681.3018 -9.5907179
|
||||
6350 19536.848 425.1853 0 3681.3266 -0.075583281
|
||||
6400 20187.06 316.55732 0 3681.0673 13.616466
|
||||
6450 19039.844 508.39462 0 3681.7019 5.4465994
|
||||
6500 21496.827 98.619361 0 3681.4239 -3.0009932
|
||||
6550 20245.402 306.20084 0 3680.4345 -7.6269585
|
||||
6600 19876.072 368.12715 0 3680.8058 -6.6413512
|
||||
6650 19099.199 496.90345 0 3680.1033 -10.675835
|
||||
6700 18634.236 575.67327 0 3681.3792 -4.23727
|
||||
6750 20031.593 342.71234 0 3681.3112 3.3339764
|
||||
6800 18030.421 677.12532 0 3682.1954 42.41686
|
||||
6850 21231.916 143.11122 0 3681.7639 -1.8329912
|
||||
6900 16242.679 974.55951 0 3681.6727 -11.846744
|
||||
6950 20597.631 248.50119 0 3681.4397 -2.7964013
|
||||
7000 21103.311 164.71254 0 3681.9311 -5.9226764
|
||||
7050 21302.72 131.38471 0 3681.838 -4.768566
|
||||
7100 20719.885 228.60537 0 3681.9196 -13.882147
|
||||
7150 20630.971 243.69039 0 3682.1855 -9.4793803
|
||||
7200 21221.373 145.54505 0 3682.4405 3.880351
|
||||
7250 21463.605 105.36495 0 3682.6324 2.3885695
|
||||
7300 20393.407 283.06008 0 3681.9612 -12.506527
|
||||
7350 19276.396 470.18406 0 3682.9167 -15.721872
|
||||
7400 19965.259 355.30365 0 3682.8468 -6.5093643
|
||||
7450 21758.776 56.39313 0 3682.8558 -2.4087306
|
||||
7500 18730.831 560.92042 0 3682.7256 12.265908
|
||||
7550 16772.528 888.51267 0 3683.934 29.839598
|
||||
7600 21291.135 133.67324 0 3682.1957 0.89792099
|
||||
7650 21799.811 49.225918 0 3682.5278 -5.9719636
|
||||
7700 19945.016 358.21938 0 3682.3888 8.7440045
|
||||
7750 20384.65 284.74003 0 3682.1816 7.7373293
|
||||
7800 19582.443 418.37792 0 3682.1185 -4.1644066
|
||||
7850 14191.822 1319.5888 0 3684.8925 2.7800485
|
||||
7900 18460.49 605.93446 0 3682.6828 7.5234716
|
||||
7950 19597.324 416.77504 0 3682.9957 -6.2934294
|
||||
8000 21379.527 119.57795 0 3682.8324 2.9945719
|
||||
8050 20845.204 208.53073 0 3682.7315 11.803821
|
||||
8100 20251.386 307.73452 0 3682.9655 15.843155
|
||||
8150 21003.36 182.75246 0 3683.3125 -5.7997823
|
||||
8200 21236.175 143.88659 0 3683.249 -14.554141
|
||||
8250 21127.077 161.6893 0 3682.8688 -4.5927234
|
||||
8300 20219.131 313.51628 0 3683.3715 14.242385
|
||||
8350 20283.932 303.55207 0 3684.2074 -1.0993016
|
||||
8400 14379.962 1293.7805 0 3690.4408 76.614411
|
||||
8450 20300.189 301.17351 0 3684.5384 -2.4690083
|
||||
8500 20579.084 254.12289 0 3683.9702 -20.149749
|
||||
8550 21099.34 167.40895 0 3683.9655 -8.7010972
|
||||
8600 20662.241 240.11903 0 3683.8258 -7.5491117
|
||||
8650 17850.556 707.68966 0 3682.7823 5.191887
|
||||
8700 21527.425 96.360941 0 3684.265 -4.4795025
|
||||
8750 19108.88 499.55585 0 3684.3691 -25.029331
|
||||
8800 20508.711 266.32471 0 3684.4432 -11.768125
|
||||
8850 20772.896 222.58739 0 3684.7368 2.9908751
|
||||
8900 20160.349 324.86092 0 3684.9191 1.3920937
|
||||
8950 20625.281 247.14594 0 3684.6928 -10.340683
|
||||
9000 19648.597 409.8598 0 3684.626 -6.9026217
|
||||
9050 21138.794 161.58999 0 3684.7223 0.69075401
|
||||
9100 19446.257 442.788 0 3683.8308 10.463021
|
||||
9150 19856.946 374.97075 0 3684.4617 3.4489797
|
||||
9200 21609.99 82.834331 0 3684.4994 -3.1512038
|
||||
9250 21557.779 91.498069 0 3684.4612 -5.6782444
|
||||
9300 19582.322 420.85016 0 3684.5705 4.8140283
|
||||
9350 19640.93 410.65326 0 3684.1416 -8.6377626
|
||||
9400 21499.59 101.02245 0 3684.2874 2.610297
|
||||
9450 18667.988 572.86378 0 3684.1951 12.532751
|
||||
9500 16798.714 883.82086 0 3683.6065 6.9797935
|
||||
9550 21089.694 168.9538 0 3683.9028 -1.7183692
|
||||
9600 18288.694 635.7684 0 3683.8841 29.450626
|
||||
9650 20150.345 325.44073 0 3683.8316 -1.8201405
|
||||
9700 21855.775 41.738359 0 3684.3675 -11.533088
|
||||
9750 21588.199 86.347678 0 3684.3808 1.2334285
|
||||
9800 20899.439 200.13257 0 3683.3724 2.7674597
|
||||
9850 20833.4 212.12955 0 3684.3628 -17.341767
|
||||
9900 18911.197 532.51433 0 3684.3806 4.5867368
|
||||
9950 17823.874 713.96562 0 3684.6112 17.586616
|
||||
10000 18547.184 593.7475 0 3684.9448 18.289264
|
||||
Loop time of 7.38465 on 1 procs for 10000 steps with 81 atoms
|
||||
|
||||
Pair time (%) = 0.266678 (3.61124)
|
||||
Neigh time (%) = 0.122278 (1.65584)
|
||||
Comm time (%) = 0.0168116 (0.227656)
|
||||
Outpt time (%) = 0.217295 (2.94252)
|
||||
Other time (%) = 6.76159 (91.5627)
|
||||
|
||||
Nlocal: 81 ave 81 max 81 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 78 ave 78 max 78 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 1117 ave 1117 max 1117 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 1117
|
||||
Ave neighs/atom = 13.7901
|
||||
Neighbor list builds = 991
|
||||
Dangerous builds = 927
|
|
@ -1,306 +0,0 @@
|
|||
LAMMPS (10 Sep 2010)
|
||||
# Simple rigid body system
|
||||
|
||||
units lj
|
||||
atom_style atomic
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
|
||||
read_data data.rigid
|
||||
orthogonal box = (-12 -12 -12) to (12 12 12)
|
||||
1 by 2 by 2 processor grid
|
||||
81 atoms
|
||||
|
||||
velocity all create 100.0 4928459
|
||||
|
||||
# unconnected bodies
|
||||
|
||||
#group clump1 id <> 1 9
|
||||
#group clump2 id <> 10 18
|
||||
#group clump3 id <> 19 27
|
||||
#group clump4 id <> 28 36
|
||||
#group clump5 id <> 37 45
|
||||
#group clump6 id <> 46 54
|
||||
#group clump7 id <> 55 63
|
||||
#group clump8 id <> 64 72
|
||||
#group clump9 id <> 73 81
|
||||
|
||||
#fix 1 all rigid group 9 clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9
|
||||
|
||||
# 1 chain of connected bodies
|
||||
|
||||
group clump1 id <> 1 9
|
||||
9 atoms in group clump1
|
||||
group clump2 id <> 9 18
|
||||
10 atoms in group clump2
|
||||
group clump3 id <> 18 27
|
||||
10 atoms in group clump3
|
||||
group clump4 id <> 27 36
|
||||
10 atoms in group clump4
|
||||
group clump5 id <> 36 45
|
||||
10 atoms in group clump5
|
||||
group clump6 id <> 45 54
|
||||
10 atoms in group clump6
|
||||
group clump7 id <> 54 63
|
||||
10 atoms in group clump7
|
||||
group clump8 id <> 63 72
|
||||
10 atoms in group clump8
|
||||
group clump9 id <> 72 81
|
||||
10 atoms in group clump9
|
||||
|
||||
fix 1 all poems group clump1 clump2 clump3 clump4 clump5 clump6 clump7 clump8 clump9
|
||||
1 clusters, 9 bodies, 8 joints, 81 atoms
|
||||
|
||||
# 2 chains of connected bodies
|
||||
|
||||
#group clump1 id <> 1 9
|
||||
#group clump2 id <> 9 18
|
||||
#group clump3 id <> 18 27
|
||||
#group clump4 id <> 27 36
|
||||
#group clump5 id <> 37 45
|
||||
#group clump6 id <> 45 54
|
||||
#group clump7 id <> 54 63
|
||||
#group clump8 id <> 63 72
|
||||
#group clump9 id <> 72 81
|
||||
|
||||
#fix 1 all poems group clump1 clump2 clump3 clump4
|
||||
#fix 2 all poems group clump5 clump6 clump7 clump8 clump9
|
||||
|
||||
neigh_modify exclude group clump1 clump1
|
||||
neigh_modify exclude group clump2 clump2
|
||||
neigh_modify exclude group clump3 clump3
|
||||
neigh_modify exclude group clump4 clump4
|
||||
neigh_modify exclude group clump5 clump5
|
||||
neigh_modify exclude group clump6 clump6
|
||||
neigh_modify exclude group clump7 clump7
|
||||
neigh_modify exclude group clump8 clump8
|
||||
neigh_modify exclude group clump9 clump9
|
||||
|
||||
thermo 100
|
||||
dump 1 all atom 50 dump.rigid
|
||||
|
||||
timestep 0.0001
|
||||
thermo 50
|
||||
run 10000
|
||||
Memory usage per processor = 1.66715 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 217.7783 3430.3907 0 3466.6871 -2.7403788
|
||||
50 13679.637 1404.2468 0 3684.1863 12.446066
|
||||
100 16777.225 888.87665 0 3685.0808 -31.828677
|
||||
150 19595.365 418.45042 0 3684.3446 40.709078
|
||||
200 18524.188 596.47273 0 3683.8375 -0.8159371
|
||||
250 21015.789 180.96521 0 3683.5967 -10.042469
|
||||
300 20785.513 219.25314 0 3683.5053 2.6452719
|
||||
350 21072.46 171.2554 0 3683.3321 7.0609024
|
||||
400 19956.414 356.36381 0 3682.4328 19.320259
|
||||
450 20724.42 227.73284 0 3681.8028 8.1259249
|
||||
500 20152.578 322.71466 0 3681.4777 5.4929878
|
||||
550 20017.022 345.29701 0 3681.4673 5.4661666
|
||||
600 17897.743 698.72196 0 3681.6791 3.2854742
|
||||
650 17297.758 796.60256 0 3679.5623 15.191113
|
||||
700 18581.934 584.29715 0 3681.2861 5.1588289
|
||||
750 21774.158 52.821062 0 3681.8474 -10.775664
|
||||
800 21604.055 81.188546 0 3681.8644 -3.2045743
|
||||
850 17821.483 711.53827 0 3681.7854 7.4384277
|
||||
900 21033.292 175.98127 0 3681.5299 -16.345167
|
||||
950 20968.166 186.59847 0 3681.2929 -2.330456
|
||||
1000 20490.66 266.19375 0 3681.3037 11.787983
|
||||
1050 20222.396 310.94072 0 3681.34 -8.3459539
|
||||
1100 21321.687 127.61533 0 3681.2299 -1.2184717
|
||||
1150 20849.582 206.01695 0 3680.9472 -0.86699149
|
||||
1200 21815.003 45.317414 0 3681.1512 1.5988314
|
||||
1250 18655.437 572.41453 0 3681.654 10.064078
|
||||
1300 20780.781 217.36506 0 3680.8286 6.0538614
|
||||
1350 20558.971 254.36483 0 3680.8601 -3.6773949
|
||||
1400 21485.029 99.812918 0 3680.6511 -16.185473
|
||||
1450 21771.107 52.159612 0 3680.6775 -2.4756672
|
||||
1500 21520.948 93.503927 0 3680.3286 2.1023576
|
||||
1550 21351.418 121.68136 0 3680.2511 5.5159944
|
||||
1600 20778.805 216.92178 0 3680.0559 15.089189
|
||||
1650 21477.638 100.21835 0 3679.8247 -1.104575
|
||||
1700 18501.339 596.47914 0 3680.0357 -15.67968
|
||||
1750 18563.643 587.34778 0 3681.2882 33.532208
|
||||
1800 19110.185 494.82346 0 3679.8543 18.024046
|
||||
1850 21364.19 119.23551 0 3679.9339 2.5291101
|
||||
1900 20146.625 322.14891 0 3679.9197 5.7313338
|
||||
1950 20692.673 231.25313 0 3680.0319 4.2977799
|
||||
2000 20943.903 189.11247 0 3679.7629 -22.64511
|
||||
2050 19668.052 401.8307 0 3679.8394 3.6251977
|
||||
2100 20280.44 299.76202 0 3679.8353 7.4807951
|
||||
2150 19181.861 483.52185 0 3680.4987 22.620622
|
||||
2200 21300.172 130.70342 0 3680.7322 4.7102443
|
||||
2250 20486.913 266.64442 0 3681.1299 -8.6458457
|
||||
2300 18653.027 572.26391 0 3681.1018 -5.2635159
|
||||
2350 21513.552 95.610092 0 3681.2021 -9.3625621
|
||||
2400 21466.226 103.5721 0 3681.2765 -29.560111
|
||||
2450 20100.224 332.25127 0 3682.2886 35.738713
|
||||
2500 20764.495 221.65088 0 3682.4001 -12.466719
|
||||
2550 20436.558 276.16697 0 3682.2599 -22.417896
|
||||
2600 21466.421 104.54383 0 3682.2806 -10.079734
|
||||
2650 20818.841 212.55486 0 3682.3617 5.1296424
|
||||
2700 18566.09 588.30634 0 3682.6546 22.284023
|
||||
2750 20785.598 217.95478 0 3682.2211 -8.0249122
|
||||
2800 21039.895 175.54429 0 3682.1935 -7.0764191
|
||||
2850 16833.765 876.81641 0 3682.4439 33.045984
|
||||
2900 19316.915 462.65845 0 3682.1443 7.9387523
|
||||
2950 20539.995 258.69676 0 3682.0292 2.0068501
|
||||
3000 20618.521 245.74832 0 3682.1685 -0.17465964
|
||||
3050 18676.2 569.7615 0 3682.4615 -6.5647966
|
||||
3100 19275.207 469.35107 0 3681.8856 -2.0438241
|
||||
3150 18546.545 590.9925 0 3682.0833 11.076497
|
||||
3200 20537.777 259.07579 0 3682.0386 10.619919
|
||||
3250 20457.361 272.79279 0 3682.353 -0.51808338
|
||||
3300 19938.928 359.03731 0 3682.192 -4.3702356
|
||||
3350 21653.021 73.366978 0 3682.2037 -0.64700807
|
||||
3400 20502.085 264.91433 0 3681.9285 -9.0284947
|
||||
3450 19964.063 354.66015 0 3682.0041 11.708182
|
||||
3500 19749.771 389.98871 0 3681.6172 4.3404985
|
||||
3550 20150.491 323.69184 0 3682.1071 -1.1274774
|
||||
3600 21129.281 160.46162 0 3682.0085 -7.7325499
|
||||
3650 21213.734 146.18403 0 3681.8063 -4.9238973
|
||||
3700 21054.384 172.69517 0 3681.7591 2.9949051
|
||||
3750 21130.694 159.46294 0 3681.2452 -4.5868816
|
||||
3800 21388.933 117.05872 0 3681.881 -9.9552464
|
||||
3850 21389.666 116.87246 0 3681.8167 -3.1666659
|
||||
3900 19786.081 383.85693 0 3681.5371 -0.46202464
|
||||
3950 20326.368 294.364 0 3682.092 10.249119
|
||||
4000 21346.923 124.20853 0 3682.029 1.6690854
|
||||
4050 21079.676 168.99963 0 3682.279 -9.4593928
|
||||
4100 21363.847 121.88561 0 3682.5267 -3.4424161
|
||||
4150 19183.8 484.96147 0 3682.2615 5.2890083
|
||||
4200 20791.738 217.24966 0 3682.5393 1.6610313
|
||||
4250 17934.932 693.16127 0 3682.3166 21.873883
|
||||
4300 19100.574 498.18729 0 3681.6163 21.532237
|
||||
4350 19413.018 446.7793 0 3682.2823 -4.2704314
|
||||
4400 17789.211 718.33426 0 3683.2027 1.0379415
|
||||
4450 20026.629 345.43781 0 3683.2093 4.4263168
|
||||
4500 21214.613 147.74957 0 3683.5185 -10.125688
|
||||
4550 17453.453 775.3037 0 3684.2125 19.510346
|
||||
4600 21160.696 156.77399 0 3683.5566 -10.636755
|
||||
4650 21050.559 175.09442 0 3683.5209 -19.428387
|
||||
4700 21061.479 173.26537 0 3683.5119 -20.275579
|
||||
4750 17355.204 790.87199 0 3683.4059 20.610078
|
||||
4800 19915.606 364.53225 0 3683.7999 3.6606859
|
||||
4850 19075.265 504.50956 0 3683.7203 8.2624176
|
||||
4900 20398.346 284.20642 0 3683.9308 -17.640173
|
||||
4950 21455.333 107.74714 0 3683.636 -1.4815448
|
||||
5000 21803.806 49.676765 0 3683.6444 -1.9327346
|
||||
5050 21270.151 138.50256 0 3683.5277 3.6741411
|
||||
5100 21344.115 126.08528 0 3683.4379 3.8214176
|
||||
5150 19851.636 374.97428 0 3683.5803 8.4959073
|
||||
5200 21269.861 138.55429 0 3683.5311 -10.046801
|
||||
5250 20122.191 329.4988 0 3683.1973 7.9973529
|
||||
5300 20629.403 245.02266 0 3683.2566 11.224167
|
||||
5350 17486.113 770.10951 0 3684.4617 19.232203
|
||||
5400 20539.122 260.42053 0 3683.6075 5.724931
|
||||
5450 21051.992 175.02291 0 3683.6882 -15.710252
|
||||
5500 20572.816 254.78624 0 3683.5889 -16.748213
|
||||
5550 21085.555 169.5693 0 3683.8284 -13.545513
|
||||
5600 18645.009 576.79786 0 3684.2993 -7.359725
|
||||
5650 17932.73 695.1821 0 3683.9704 18.841602
|
||||
5700 19546.079 426.25178 0 3683.9315 -20.621489
|
||||
5750 21575.582 88.089167 0 3684.0196 -5.2988961
|
||||
5800 20032.517 345.33849 0 3684.0913 12.407223
|
||||
5850 19069.621 505.21294 0 3683.483 10.367615
|
||||
5900 20357.783 290.8963 0 3683.8602 11.460709
|
||||
5950 18522.82 597.06926 0 3684.2059 1.862711
|
||||
6000 19770.703 388.63596 0 3683.7531 -0.62125248
|
||||
6050 20623.177 247.07831 0 3684.2744 9.4434999
|
||||
6100 21371.961 122.34719 0 3684.3407 -4.5620096
|
||||
6150 19718.833 397.95819 0 3684.4303 -4.6370712
|
||||
6200 18974.167 522.06882 0 3684.43 -10.000411
|
||||
6250 20513.505 265.51966 0 3684.4372 2.1426034
|
||||
6300 18878.388 538.07714 0 3684.4752 -3.1510397
|
||||
6350 19906.24 365.06588 0 3682.7725 17.634509
|
||||
6400 19234.003 479.1683 0 3684.8354 -6.8421851
|
||||
6450 19480.068 438.53752 0 3685.2155 -16.330551
|
||||
6500 21488.068 103.90497 0 3685.2496 -1.1499613
|
||||
6550 19704.115 401.37601 0 3685.3952 4.8407704
|
||||
6600 16160.554 992.86664 0 3686.2924 39.944615
|
||||
6650 18144.619 661.35803 0 3685.4612 -6.9898339
|
||||
6700 20301.647 301.90959 0 3685.5174 -7.6049367
|
||||
6750 18885.038 538.448 0 3685.9543 -3.076798
|
||||
6800 19503.855 435.38872 0 3686.0313 -2.2485025
|
||||
6850 19385.64 454.91989 0 3685.86 -0.0759232
|
||||
6900 20856.736 209.45465 0 3685.5774 -8.1212742
|
||||
6950 21716.629 66.118907 0 3685.5571 -9.1550128
|
||||
7000 18468.583 608.57701 0 3686.6741 3.8034064
|
||||
7050 17634.381 747.04592 0 3686.1094 -9.5418161
|
||||
7100 17671.756 741.96232 0 3687.255 22.917025
|
||||
7150 18939.806 529.7642 0 3686.3986 -1.7348736
|
||||
7200 20103.862 334.46887 0 3685.1125 0.34212898
|
||||
7250 20172.71 324.53739 0 3686.6557 0.28140655
|
||||
7300 21392.036 120.70631 0 3686.0457 -15.765626
|
||||
7350 16726.998 898.9567 0 3686.7896 0.43542251
|
||||
7400 21373.039 124.30972 0 3686.4829 1.8080855
|
||||
7450 18367.86 625.13687 0 3686.4468 15.850153
|
||||
7500 21174.781 157.23552 0 3686.3656 -5.2377101
|
||||
7550 21208.96 151.16226 0 3685.989 -3.5986807
|
||||
7600 17765.788 724.95333 0 3685.918 3.3435356
|
||||
7650 21479.236 106.00709 0 3685.8797 5.732363
|
||||
7700 20405.328 285.33441 0 3686.2224 5.828716
|
||||
7750 17449.335 778.04936 0 3686.2718 23.475442
|
||||
7800 18030.088 680.18419 0 3685.1989 -4.4005429
|
||||
7850 18570.223 591.01494 0 3686.0522 6.655923
|
||||
7900 19743.667 395.73146 0 3686.3427 1.0995739
|
||||
7950 17309.575 802.50065 0 3687.4298 -46.431929
|
||||
8000 19672.052 405.90454 0 3684.5799 -5.457018
|
||||
8050 19110.55 501.79127 0 3686.8829 5.6863626
|
||||
8100 21119.314 165.69583 0 3685.5814 6.3942847
|
||||
8150 20528.471 264.51363 0 3685.9254 1.8258403
|
||||
8200 19553.161 427.00121 0 3685.8614 -2.1148285
|
||||
8250 18892.698 537.91423 0 3686.6972 4.3847822
|
||||
8300 21559.093 92.988331 0 3686.1706 -2.1441266
|
||||
8350 20011.866 350.65095 0 3685.9619 1.2954833
|
||||
8400 20784.827 222.10359 0 3686.2415 6.2853985
|
||||
8450 21868.691 41.95956 0 3686.7413 -21.73077
|
||||
8500 20400.247 288.08029 0 3688.1214 3.1558853
|
||||
8550 21230.347 149.36743 0 3687.7586 -3.6975876
|
||||
8600 20770.116 225.65263 0 3687.3387 3.7091985
|
||||
8650 20453.778 280.33113 0 3689.2941 -7.6434625
|
||||
8700 18802.607 553.564 0 3687.3318 20.945278
|
||||
8750 21421.573 119.26157 0 3689.5238 -0.27999108
|
||||
8800 17467.218 778.1177 0 3689.3207 6.9874055
|
||||
8850 20064.486 345.29943 0 3689.3804 4.8733067
|
||||
8900 20361.162 295.58384 0 3689.1108 -3.6494355
|
||||
8950 19182.708 492.1496 0 3689.2676 -18.578745
|
||||
9000 19614.169 420.49878 0 3689.5269 2.0109712
|
||||
9050 20297.654 306.61685 0 3689.5592 -7.5845308
|
||||
9100 17728.861 734.75303 0 3689.5631 6.992158
|
||||
9150 19368.182 461.99664 0 3690.027 -1.3316402
|
||||
9200 20124.551 335.66705 0 3689.7588 9.5476072
|
||||
9250 20651.629 247.34676 0 3689.2849 1.8792858
|
||||
9300 21089.973 174.47538 0 3689.4709 2.2075541
|
||||
9350 21398.505 122.65289 0 3689.0704 1.065375
|
||||
9400 19641.531 415.86361 0 3689.4521 8.7608941
|
||||
9450 20178.988 326.61553 0 3689.7802 6.5896652
|
||||
9500 21322.2 136.29143 0 3689.9915 -0.72654013
|
||||
9550 20837.756 217.39769 0 3690.357 7.6997212
|
||||
9600 20075.558 344.63892 0 3690.5652 10.473357
|
||||
9650 21416.489 121.1964 0 3690.6112 -3.8331485
|
||||
9700 21529.069 102.81269 0 3690.9908 -2.7482273
|
||||
9750 21069.024 179.64368 0 3691.1476 -0.2994866
|
||||
9800 20960.595 197.81453 0 3691.247 -7.1909854
|
||||
9850 18883.265 543.68016 0 3690.891 -5.8186477
|
||||
9900 20366.727 296.67851 0 3691.1331 -5.1227088
|
||||
9950 21816.937 54.938291 0 3691.0944 -6.4660984
|
||||
10000 21202.37 156.85546 0 3690.5838 -8.323298
|
||||
Loop time of 7.28948 on 4 procs for 10000 steps with 81 atoms
|
||||
|
||||
Pair time (%) = 0.073433 (1.00738)
|
||||
Neigh time (%) = 0.0341487 (0.468465)
|
||||
Comm time (%) = 0.424286 (5.82053)
|
||||
Outpt time (%) = 0.0348005 (0.477407)
|
||||
Other time (%) = 6.72281 (92.2262)
|
||||
|
||||
Nlocal: 20.25 ave 81 max 0 min
|
||||
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||||
Nghost: 33.25 ave 82 max 0 min
|
||||
Histogram: 2 0 0 0 0 0 1 0 0 1
|
||||
Neighs: 219.5 ave 878 max 0 min
|
||||
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 878
|
||||
Ave neighs/atom = 10.8395
|
||||
Neighbor list builds = 993
|
||||
Dangerous builds = 949
|
|
@ -1,307 +0,0 @@
|
|||
LAMMPS (10 Sep 2010)
|
||||
# Simple rigid body system
|
||||
|
||||
units lj
|
||||
atom_style atomic
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
|
||||
read_data data.rigid
|
||||
orthogonal box = (-12 -12 -12) to (12 12 12)
|
||||
1 by 1 by 1 processor grid
|
||||
81 atoms
|
||||
|
||||
velocity all create 100.0 4928459
|
||||
|
||||
# unconnected bodies
|
||||
|
||||
#group clump1 id <> 1 9
|
||||
#group clump2 id <> 10 18
|
||||
#group clump3 id <> 19 27
|
||||
#group clump4 id <> 28 36
|
||||
#group clump5 id <> 37 45
|
||||
#group clump6 id <> 46 54
|
||||
#group clump7 id <> 55 63
|
||||
#group clump8 id <> 64 72
|
||||
#group clump9 id <> 73 81
|
||||
|
||||
#fix 1 all rigid group 9 clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9
|
||||
|
||||
# 1 chain of connected bodies
|
||||
|
||||
#group clump1 id <> 1 9
|
||||
#group clump2 id <> 9 18
|
||||
#group clump3 id <> 18 27
|
||||
#group clump4 id <> 27 36
|
||||
#group clump5 id <> 36 45
|
||||
#group clump6 id <> 45 54
|
||||
#group clump7 id <> 54 63
|
||||
#group clump8 id <> 63 72
|
||||
#group clump9 id <> 72 81
|
||||
|
||||
#fix 1 all poems group clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9
|
||||
|
||||
# 2 chains of connected bodies
|
||||
|
||||
group clump1 id <> 1 9
|
||||
9 atoms in group clump1
|
||||
group clump2 id <> 9 18
|
||||
10 atoms in group clump2
|
||||
group clump3 id <> 18 27
|
||||
10 atoms in group clump3
|
||||
group clump4 id <> 27 36
|
||||
10 atoms in group clump4
|
||||
group clump5 id <> 37 45
|
||||
9 atoms in group clump5
|
||||
group clump6 id <> 45 54
|
||||
10 atoms in group clump6
|
||||
group clump7 id <> 54 63
|
||||
10 atoms in group clump7
|
||||
group clump8 id <> 63 72
|
||||
10 atoms in group clump8
|
||||
group clump9 id <> 72 81
|
||||
10 atoms in group clump9
|
||||
|
||||
fix 1 all poems group clump1 clump2 clump3 clump4
|
||||
1 clusters, 4 bodies, 3 joints, 36 atoms
|
||||
fix 2 all poems group clump5 clump6 clump7 clump8 clump9
|
||||
1 clusters, 5 bodies, 4 joints, 45 atoms
|
||||
|
||||
neigh_modify exclude group clump1 clump1
|
||||
neigh_modify exclude group clump2 clump2
|
||||
neigh_modify exclude group clump3 clump3
|
||||
neigh_modify exclude group clump4 clump4
|
||||
neigh_modify exclude group clump5 clump5
|
||||
neigh_modify exclude group clump6 clump6
|
||||
neigh_modify exclude group clump7 clump7
|
||||
neigh_modify exclude group clump8 clump8
|
||||
neigh_modify exclude group clump9 clump9
|
||||
|
||||
thermo 100
|
||||
dump 1 all atom 50 dump.rigid
|
||||
|
||||
timestep 0.0001
|
||||
thermo 50
|
||||
run 10000
|
||||
Memory usage per processor = 2.04938 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 196.00047 3632.2347 0 3668.5311 -2.7403788
|
||||
50 12167.633 1505.5478 0 3758.8133 35.125973
|
||||
100 17556.978 512.66277 0 3763.9549 11.137534
|
||||
150 19579.586 138.04942 0 3763.8987 -29.953971
|
||||
200 19757.51 105.30542 0 3764.1036 -0.030645317
|
||||
250 18218.374 390.10747 0 3763.8804 13.711001
|
||||
300 19383.039 174.40688 0 3763.8586 5.7240693
|
||||
350 20125.986 36.972611 0 3764.0071 1.9559205
|
||||
400 18888.816 266.10975 0 3764.0386 9.6362168
|
||||
450 19307.656 188.2511 0 3763.743 1.9326206
|
||||
500 16331.197 738.56392 0 3762.8597 9.1715579
|
||||
550 19318.722 186.16172 0 3763.7027 3.0115336
|
||||
600 19455.268 161.20621 0 3764.0336 0.55208034
|
||||
650 18487.011 340.03216 0 3763.5528 -8.0359122
|
||||
700 17321.201 556.32471 0 3763.9545 -13.631751
|
||||
750 18979.187 249.04389 0 3763.7082 -2.6072455
|
||||
800 19342.456 181.85552 0 3763.7918 8.1918726
|
||||
850 19070.641 232.19342 0 3763.7936 7.3148472
|
||||
900 19478.873 156.65987 0 3763.8586 2.4284987
|
||||
950 19912.415 76.437437 0 3763.9216 -1.4667227
|
||||
1000 16003.749 802.39753 0 3766.0548 46.642188
|
||||
1050 19859.583 86.64176 0 3764.3424 -2.1961943
|
||||
1100 19229.575 203.61488 0 3764.6473 -10.632365
|
||||
1150 18821.6 279.15861 0 3764.64 -0.89495035
|
||||
1200 19392.695 173.59744 0 3764.8373 1.8508753
|
||||
1250 16459.624 717.32104 0 3765.3995 33.478127
|
||||
1300 19343.863 182.59043 0 3764.7874 0.75890736
|
||||
1350 20019.643 57.503573 0 3764.8448 0.31444671
|
||||
1400 18549.582 329.31436 0 3764.4221 10.738303
|
||||
1450 15163.926 957.47584 0 3765.6103 -17.923459
|
||||
1500 19223.688 204.15173 0 3764.0939 -1.6134534
|
||||
1550 18147.996 404.12676 0 3764.8668 8.4194776
|
||||
1600 18615.043 317.42467 0 3764.6548 -2.3288947
|
||||
1650 20120.654 38.887921 0 3764.935 -8.7620259
|
||||
1700 19450.907 162.98278 0 3765.0025 2.3254718
|
||||
1750 19374.632 177.37959 0 3765.2744 8.9328776
|
||||
1800 19424.403 167.93969 0 3765.0514 0.081232232
|
||||
1850 17936.282 442.83623 0 3764.3699 6.6009737
|
||||
1900 19982.596 64.406129 0 3764.8868 -2.9529968
|
||||
1950 16215.905 761.90308 0 3764.8484 13.994456
|
||||
2000 18584.405 322.12356 0 3763.68 7.1654465
|
||||
2050 20107.966 41.025689 0 3764.723 -0.3109207
|
||||
2100 20002.34 60.591766 0 3764.7288 -6.7919629
|
||||
2150 16949.684 626.61057 0 3765.441 3.50921
|
||||
2200 20010.952 58.808396 0 3764.5403 -10.862217
|
||||
2250 18982.73 247.00887 0 3762.3292 -0.53802912
|
||||
2300 18401.323 354.87512 0 3762.5275 1.0919874
|
||||
2350 19390.515 172.94324 0 3763.7793 -3.3525512
|
||||
2400 16081.222 786.31039 0 3764.3145 -16.199245
|
||||
2450 18870.568 268.72092 0 3763.2706 11.195038
|
||||
2500 19687.994 117.63698 0 3763.5619 4.3852626
|
||||
2550 18871.483 268.66493 0 3763.3839 -5.6600101
|
||||
2600 17018.297 611.90306 0 3763.4396 6.3152058
|
||||
2650 18760.708 289.68239 0 3763.8876 2.4039789
|
||||
2700 19739.989 107.65803 0 3763.2116 -0.31853962
|
||||
2750 19515.983 149.3655 0 3763.4365 -1.6236507
|
||||
2800 18365.677 361.17811 0 3762.2293 21.660179
|
||||
2850 18522.601 332.89006 0 3763.0013 4.1070628
|
||||
2900 20135.438 34.442137 0 3763.227 0.80782132
|
||||
2950 15514.998 889.19732 0 3762.345 14.418833
|
||||
3000 17742.403 477.92539 0 3763.5556 14.066893
|
||||
3050 18467.5 343.41864 0 3763.3261 10.062832
|
||||
3100 18389.58 357.38785 0 3762.8657 -5.3776
|
||||
3150 19716.388 112.3417 0 3763.5246 -12.562638
|
||||
3200 18619.951 315.02364 0 3763.1628 -8.5642116
|
||||
3250 19523.995 147.8843 0 3763.439 -1.2570893
|
||||
3300 18728.25 295.00401 0 3763.1984 8.1059072
|
||||
3350 19123.876 221.9981 0 3763.4567 7.6158971
|
||||
3400 16612.528 686.94456 0 3763.3387 31.625267
|
||||
3450 19815.656 93.638078 0 3763.204 4.417997
|
||||
3500 17812.947 464.78603 0 3763.4799 7.963089
|
||||
3550 19990.954 61.147914 0 3763.1764 -2.932495
|
||||
3600 18317.131 371.21343 0 3763.2748 -7.8914888
|
||||
3650 17286.506 561.77317 0 3762.978 -9.5744382
|
||||
3700 20195.973 23.079947 0 3763.075 2.2308219
|
||||
3750 19477.069 156.18265 0 3763.0472 3.8662256
|
||||
3800 19437.071 163.60307 0 3763.0607 -1.6260577
|
||||
3850 18114.139 408.74565 0 3763.2158 5.7534248
|
||||
3900 17780.606 470.00221 0 3762.707 0.27278357
|
||||
3950 19083.235 229.14527 0 3763.0776 -0.38459972
|
||||
4000 17332.613 553.04419 0 3762.7873 7.2572705
|
||||
4050 17838.164 459.24282 0 3762.6066 9.4618629
|
||||
4100 19748.485 106.23228 0 3763.3592 -1.3227304
|
||||
4150 18669.871 305.64498 0 3763.0285 9.8707128
|
||||
4200 18286.454 376.60394 0 3762.9843 -1.1603243
|
||||
4250 19667.499 121.24974 0 3763.3792 -2.356893
|
||||
4300 18346.803 365.73258 0 3763.2887 12.963333
|
||||
4350 18127.031 406.79738 0 3763.6551 16.067507
|
||||
4400 18834.985 275.62909 0 3763.5892 -2.2201972
|
||||
4450 19394.942 171.74025 0 3763.3962 -2.9926549
|
||||
4500 19387.402 172.96984 0 3763.2295 -17.760204
|
||||
4550 19274.201 194.05561 0 3763.3521 -1.0363385
|
||||
4600 19283.152 192.46853 0 3763.4226 3.9126193
|
||||
4650 16064.04 788.88544 0 3763.7077 17.631736
|
||||
4700 17655.378 494.16275 0 3763.6772 8.9581192
|
||||
4750 19812.326 94.29737 0 3763.2466 -3.4986305
|
||||
4800 19721.731 110.93943 0 3763.1117 0.12938293
|
||||
4850 18713.963 296.88251 0 3762.4313 -11.010689
|
||||
4900 19020.921 240.57307 0 3762.9659 3.393091
|
||||
4950 19948.521 69.07475 0 3763.2453 1.3859474
|
||||
5000 19551.63 142.38764 0 3763.0598 0.11442397
|
||||
5050 19137.743 219.1077 0 3763.1342 5.9176796
|
||||
5100 18773.818 286.31925 0 3762.9522 -0.2373361
|
||||
5150 18099.811 411.39663 0 3763.2134 8.6375975
|
||||
5200 17846.906 457.88743 0 3762.87 -2.0505393
|
||||
5250 19944.306 69.748442 0 3763.1385 -6.9425408
|
||||
5300 19450.522 161.10582 0 3763.0542 7.2143045
|
||||
5350 19390.015 172.36569 0 3763.1093 10.157015
|
||||
5400 19470.97 157.37434 0 3763.1095 3.5799655
|
||||
5450 19479.316 155.84099 0 3763.1218 1.1740089
|
||||
5500 19375.652 174.93674 0 3763.0204 1.1717113
|
||||
5550 19734.894 108.45566 0 3763.0656 3.1034224
|
||||
5600 19844.39 88.085033 0 3762.972 -2.0205014
|
||||
5650 19857.987 85.311039 0 3762.7161 -4.9320081
|
||||
5700 18581.86 321.57045 0 3762.6556 -5.6155794
|
||||
5750 19221.765 202.98431 0 3762.5704 -2.5334029
|
||||
5800 20024.532 54.211383 0 3762.458 -0.49372865
|
||||
5850 19922.504 73.137389 0 3762.49 -1.1010329
|
||||
5900 19786.736 98.238826 0 3762.4491 2.1353348
|
||||
5950 20032.341 52.713358 0 3762.4062 1.5918447
|
||||
6000 19698.515 114.39821 0 3762.2714 5.2535905
|
||||
6050 20092.47 41.535531 0 3762.3633 4.4313158
|
||||
6100 18992.382 245.20955 0 3762.3174 3.9955856
|
||||
6150 19056.092 233.37305 0 3762.279 5.2642063
|
||||
6200 19708.988 112.39981 0 3762.2124 0.96401793
|
||||
6250 19082.974 228.50073 0 3762.3848 0.97053036
|
||||
6300 18314.601 371.09065 0 3762.6835 4.1816668
|
||||
6350 19485.484 154.20696 0 3762.63 3.5350706
|
||||
6400 18854 271.1418 0 3762.6233 0.54359448
|
||||
6450 19553.532 141.6281 0 3762.6526 -0.46938904
|
||||
6500 18945.656 253.94707 0 3762.4019 3.5625277
|
||||
6550 20012.296 56.680245 0 3762.661 -4.1708783
|
||||
6600 20204.53 21.188284 0 3762.7679 -0.28565823
|
||||
6650 19751.393 105.15751 0 3762.8228 5.92772
|
||||
6700 17573.47 508.27022 0 3762.6166 16.658203
|
||||
6750 18426.349 350.52107 0 3762.8078 6.227176
|
||||
6800 19334.399 182.31214 0 3762.7564 -4.7185337
|
||||
6850 20022.947 54.961512 0 3762.9147 -2.2879225
|
||||
6900 19411.473 168.41252 0 3763.1297 -1.3873275
|
||||
6950 18876.66 267.21676 0 3762.8946 -3.2564665
|
||||
7000 17990.388 431.53047 0 3763.0838 -0.3491292
|
||||
7050 17951.598 438.8029 0 3763.1728 4.2039822
|
||||
7100 19923.689 73.464237 0 3763.0364 -1.1504562
|
||||
7150 19392.656 171.83189 0 3763.0644 10.31436
|
||||
7200 19457.417 159.68635 0 3762.9117 5.8258777
|
||||
7250 18114.335 408.39509 0 3762.9015 12.886558
|
||||
7300 18679.28 303.83668 0 3762.9625 1.9199952
|
||||
7350 19795.977 97.071046 0 3762.9928 2.4437023
|
||||
7400 18801.218 281.95262 0 3763.6596 0.93917193
|
||||
7450 18781.093 284.88553 0 3762.8657 4.8917751
|
||||
7500 18745.565 291.50921 0 3762.9102 -2.0549521
|
||||
7550 19129.479 220.32749 0 3762.8236 -9.6927174
|
||||
7600 18605.766 317.2091 0 3762.7214 4.3022816
|
||||
7650 19634.199 127.0486 0 3763.0114 6.175997
|
||||
7700 19826.006 91.467354 0 3762.95 4.0154955
|
||||
7750 18032.954 423.98368 0 3763.4197 13.002863
|
||||
7800 18558.862 325.97557 0 3762.8018 -3.6197214
|
||||
7850 16967.35 620.30619 0 3762.408 8.4527056
|
||||
7900 18915.691 260.04265 0 3762.9484 -0.50054873
|
||||
7950 19521.375 147.88527 0 3762.9548 8.5103423
|
||||
8000 18120.738 407.31117 0 3763.0034 7.9410575
|
||||
8050 18392.236 357.04015 0 3763.0098 9.2821515
|
||||
8100 19213.135 204.96593 0 3762.9539 -4.2134754
|
||||
8150 19837.014 89.423132 0 3762.9442 -15.238147
|
||||
8200 19570.852 138.62193 0 3762.8537 -0.37736505
|
||||
8250 19610.573 131.27814 0 3762.8657 6.8244003
|
||||
8300 18687.881 302.17082 0 3762.8895 8.4063197
|
||||
8350 19407.666 168.76224 0 3762.7745 -3.0661227
|
||||
8400 17285.006 562.03508 0 3762.9622 3.9287852
|
||||
8450 18840.99 273.43835 0 3762.5106 -1.0962917
|
||||
8500 17182.062 579.51501 0 3761.3783 13.412302
|
||||
8550 19979.115 62.965345 0 3762.8014 -2.0139735
|
||||
8600 19665.679 120.93899 0 3762.7313 -2.999444
|
||||
8650 18295.226 374.90941 0 3762.9142 3.4631849
|
||||
8700 19920.717 73.752253 0 3762.7739 -0.93777645
|
||||
8750 19017.257 240.90435 0 3762.6185 2.4007777
|
||||
8800 19932.012 71.749635 0 3762.8629 -0.73172205
|
||||
8850 19237.614 200.1468 0 3762.6679 6.0415591
|
||||
8900 19800.197 96.222223 0 3762.9254 4.1785184
|
||||
8950 19932.602 71.810474 0 3763.0331 -5.8050034
|
||||
9000 18339.859 366.44711 0 3762.7173 -4.7267911
|
||||
9050 20096.72 41.332233 0 3762.947 -9.6973698
|
||||
9100 18062.57 418.37013 0 3763.2904 -0.80559636
|
||||
9150 18803.34 280.85955 0 3762.9595 8.8360837
|
||||
9200 18365.945 361.84728 0 3762.9482 7.3647233
|
||||
9250 18905.489 262.04172 0 3763.0582 7.4145993
|
||||
9300 19764.225 102.97155 0 3763.0132 -4.9376786
|
||||
9350 20076.437 45.187928 0 3763.0467 -7.8308512
|
||||
9400 19056.309 234.007 0 3762.9531 -2.9122232
|
||||
9450 19438.273 163.13956 0 3762.8197 2.7012236
|
||||
9500 19094.484 226.91102 0 3762.9265 6.1216059
|
||||
9550 18158.716 399.83409 0 3762.5592 -1.6916112
|
||||
9600 18281.259 377.36345 0 3762.7818 1.1120263
|
||||
9650 19078.997 229.64374 0 3762.7913 -8.8131107
|
||||
9700 19028.247 239.40438 0 3763.1538 2.8821261
|
||||
9750 20048.955 50.659497 0 3763.429 2.1417216
|
||||
9800 19488.071 153.82382 0 3762.7258 2.3577617
|
||||
9850 19015.362 242.02177 0 3763.3851 -1.8015405
|
||||
9900 20075.334 46.105104 0 3763.7595 -0.89524798
|
||||
9950 19317.316 186.6637 0 3763.9445 5.2299099
|
||||
10000 17977.67 434.29852 0 3763.4966 7.3824807
|
||||
Loop time of 7.51931 on 1 procs for 10000 steps with 81 atoms
|
||||
|
||||
Pair time (%) = 0.208975 (2.77918)
|
||||
Neigh time (%) = 0.0915313 (1.21728)
|
||||
Comm time (%) = 0.0210772 (0.280307)
|
||||
Outpt time (%) = 0.0316098 (0.420381)
|
||||
Other time (%) = 7.16612 (95.3028)
|
||||
|
||||
Nlocal: 81 ave 81 max 81 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 67 ave 67 max 67 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 734 ave 734 max 734 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 734
|
||||
Ave neighs/atom = 9.06173
|
||||
Neighbor list builds = 995
|
||||
Dangerous builds = 964
|
|
@ -1,307 +0,0 @@
|
|||
LAMMPS (10 Sep 2010)
|
||||
# Simple rigid body system
|
||||
|
||||
units lj
|
||||
atom_style atomic
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
|
||||
read_data data.rigid
|
||||
orthogonal box = (-12 -12 -12) to (12 12 12)
|
||||
1 by 2 by 2 processor grid
|
||||
81 atoms
|
||||
|
||||
velocity all create 100.0 4928459
|
||||
|
||||
# unconnected bodies
|
||||
|
||||
#group clump1 id <> 1 9
|
||||
#group clump2 id <> 10 18
|
||||
#group clump3 id <> 19 27
|
||||
#group clump4 id <> 28 36
|
||||
#group clump5 id <> 37 45
|
||||
#group clump6 id <> 46 54
|
||||
#group clump7 id <> 55 63
|
||||
#group clump8 id <> 64 72
|
||||
#group clump9 id <> 73 81
|
||||
|
||||
#fix 1 all rigid group 9 clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9
|
||||
|
||||
# 1 chain of connected bodies
|
||||
|
||||
#group clump1 id <> 1 9
|
||||
#group clump2 id <> 9 18
|
||||
#group clump3 id <> 18 27
|
||||
#group clump4 id <> 27 36
|
||||
#group clump5 id <> 36 45
|
||||
#group clump6 id <> 45 54
|
||||
#group clump7 id <> 54 63
|
||||
#group clump8 id <> 63 72
|
||||
#group clump9 id <> 72 81
|
||||
|
||||
#fix 1 all poems group clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9
|
||||
|
||||
# 2 chains of connected bodies
|
||||
|
||||
group clump1 id <> 1 9
|
||||
9 atoms in group clump1
|
||||
group clump2 id <> 9 18
|
||||
10 atoms in group clump2
|
||||
group clump3 id <> 18 27
|
||||
10 atoms in group clump3
|
||||
group clump4 id <> 27 36
|
||||
10 atoms in group clump4
|
||||
group clump5 id <> 37 45
|
||||
9 atoms in group clump5
|
||||
group clump6 id <> 45 54
|
||||
10 atoms in group clump6
|
||||
group clump7 id <> 54 63
|
||||
10 atoms in group clump7
|
||||
group clump8 id <> 63 72
|
||||
10 atoms in group clump8
|
||||
group clump9 id <> 72 81
|
||||
10 atoms in group clump9
|
||||
|
||||
fix 1 all poems group clump1 clump2 clump3 clump4
|
||||
1 clusters, 4 bodies, 3 joints, 36 atoms
|
||||
fix 2 all poems group clump5 clump6 clump7 clump8 clump9
|
||||
1 clusters, 5 bodies, 4 joints, 45 atoms
|
||||
|
||||
neigh_modify exclude group clump1 clump1
|
||||
neigh_modify exclude group clump2 clump2
|
||||
neigh_modify exclude group clump3 clump3
|
||||
neigh_modify exclude group clump4 clump4
|
||||
neigh_modify exclude group clump5 clump5
|
||||
neigh_modify exclude group clump6 clump6
|
||||
neigh_modify exclude group clump7 clump7
|
||||
neigh_modify exclude group clump8 clump8
|
||||
neigh_modify exclude group clump9 clump9
|
||||
|
||||
thermo 100
|
||||
dump 1 all atom 50 dump.rigid
|
||||
|
||||
timestep 0.0001
|
||||
thermo 50
|
||||
run 10000
|
||||
Memory usage per processor = 2.01123 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 196.00047 3632.2347 0 3668.5311 -2.7403788
|
||||
50 12167.633 1505.5478 0 3758.8133 35.125973
|
||||
100 17556.978 512.66277 0 3763.9549 11.137534
|
||||
150 19579.586 138.04942 0 3763.8987 -29.953971
|
||||
200 19757.51 105.30542 0 3764.1036 -0.030645317
|
||||
250 18218.374 390.10747 0 3763.8804 13.711001
|
||||
300 19383.039 174.40688 0 3763.8586 5.7240693
|
||||
350 20125.986 36.972611 0 3764.0071 1.9559205
|
||||
400 18888.816 266.10975 0 3764.0386 9.6362168
|
||||
450 19307.656 188.2511 0 3763.743 1.9326206
|
||||
500 16331.197 738.56392 0 3762.8597 9.1715579
|
||||
550 19318.722 186.16172 0 3763.7027 3.0115336
|
||||
600 19455.268 161.20621 0 3764.0336 0.55208034
|
||||
650 18487.011 340.03216 0 3763.5528 -8.0359122
|
||||
700 17321.201 556.32471 0 3763.9545 -13.631751
|
||||
750 18979.187 249.04389 0 3763.7082 -2.6072455
|
||||
800 19342.456 181.85552 0 3763.7918 8.1918726
|
||||
850 19070.641 232.19342 0 3763.7936 7.3148472
|
||||
900 19478.873 156.65987 0 3763.8586 2.4284987
|
||||
950 19912.415 76.437437 0 3763.9216 -1.4667227
|
||||
1000 16003.749 802.39753 0 3766.0548 46.642188
|
||||
1050 19859.583 86.64176 0 3764.3424 -2.1961943
|
||||
1100 19229.575 203.61488 0 3764.6473 -10.632365
|
||||
1150 18821.6 279.15861 0 3764.64 -0.89495035
|
||||
1200 19392.695 173.59744 0 3764.8373 1.8508753
|
||||
1250 16459.624 717.32104 0 3765.3995 33.478127
|
||||
1300 19343.863 182.59043 0 3764.7874 0.75890736
|
||||
1350 20019.643 57.503573 0 3764.8448 0.31444671
|
||||
1400 18549.582 329.31436 0 3764.4221 10.738303
|
||||
1450 15163.926 957.47586 0 3765.6103 -17.92346
|
||||
1500 19223.687 204.15183 0 3764.0939 -1.613452
|
||||
1550 18147.996 404.12678 0 3764.8668 8.4194792
|
||||
1600 18615.043 317.42471 0 3764.6548 -2.328888
|
||||
1650 20120.654 38.887881 0 3764.935 -8.7620354
|
||||
1700 19450.909 162.98241 0 3765.0025 2.3254789
|
||||
1750 19374.63 177.37995 0 3765.2744 8.9328763
|
||||
1800 19424.404 167.93955 0 3765.0514 0.081220933
|
||||
1850 17936.1 442.87 0 3764.3699 6.6014756
|
||||
1900 19982.594 64.406503 0 3764.8868 -2.9529121
|
||||
1950 16215.619 761.95672 0 3764.8492 13.995838
|
||||
2000 18584.496 322.10685 0 3763.6801 7.1651945
|
||||
2050 20107.964 41.026039 0 3764.723 -0.31084414
|
||||
2100 20002.302 60.598773 0 3764.7288 -6.7920451
|
||||
2150 16950.131 626.52771 0 3765.4408 3.5076647
|
||||
2200 20010.956 58.807771 0 3764.5404 -10.861976
|
||||
2250 18982.744 247.00634 0 3762.3293 -0.53839654
|
||||
2300 18401.154 354.9061 0 3762.5273 1.0923966
|
||||
2350 19390.595 172.92834 0 3763.7792 -3.3521101
|
||||
2400 16078.625 786.7919 0 3764.3151 -16.207471
|
||||
2450 18869.621 268.89582 0 3763.27 11.21117
|
||||
2500 19689.747 117.31178 0 3763.5612 4.3696681
|
||||
2550 18867.503 269.40267 0 3763.3847 -5.6740544
|
||||
2600 17025.031 610.65544 0 3763.4389 6.2922035
|
||||
2650 18722.979 296.68253 0 3763.9008 2.4486275
|
||||
2700 19752.631 105.35565 0 3763.2503 -0.38806443
|
||||
2750 19523.86 147.89214 0 3763.4217 -1.5699212
|
||||
2800 17824.742 462.36762 0 3763.2457 29.88684
|
||||
2850 18900.07 263.12089 0 3763.1339 3.7469477
|
||||
2900 20156.26 30.547086 0 3763.1879 2.8531769
|
||||
2950 17892.834 449.47501 0 3762.9628 4.2604498
|
||||
3000 18921.535 258.83469 0 3762.8227 3.6366493
|
||||
3050 18942.264 255.34101 0 3763.1677 5.9431888
|
||||
3100 19186.564 210.61998 0 3763.6874 -1.5092481
|
||||
3150 19329.841 184.38858 0 3763.9887 -12.789867
|
||||
3200 19513.54 150.18116 0 3763.7996 -4.3347529
|
||||
3250 19255.507 197.87801 0 3763.7127 1.6002526
|
||||
3300 18556.725 327.9082 0 3764.3388 2.4974803
|
||||
3350 17608.395 503.54346 0 3764.3574 8.6712486
|
||||
3400 17603.805 504.39392 0 3764.3579 22.038889
|
||||
3450 19367.153 177.62013 0 3764.13 4.3869626
|
||||
3500 19490.748 154.55154 0 3763.9494 4.2491723
|
||||
3550 19252.577 198.74542 0 3764.0375 3.7555647
|
||||
3600 19618.71 131.08723 0 3764.1817 1.1641057
|
||||
3650 19764.817 104.02195 0 3764.1733 -5.3879599
|
||||
3700 20065.851 48.303428 0 3764.2017 -8.5287482
|
||||
3750 19657.673 123.7888 0 3764.0986 -3.0574522
|
||||
3800 19231.172 202.8531 0 3764.1813 -1.2557769
|
||||
3850 16977.006 619.97078 0 3763.8609 35.024596
|
||||
3900 18162.257 400.96022 0 3764.3412 5.1826166
|
||||
3950 19396.674 171.98603 0 3763.9626 -4.0493383
|
||||
4000 17097.924 596.93651 0 3763.2187 -2.4355895
|
||||
4050 19430.757 165.64349 0 3763.9319 2.7828421
|
||||
4100 18179.952 396.66435 0 3763.3222 12.030454
|
||||
4150 18069.67 417.5026 0 3763.7378 13.1993
|
||||
4200 18830.585 276.37372 0 3763.519 0.20219018
|
||||
4250 18593.941 319.94813 0 3763.2706 12.934954
|
||||
4300 19222.198 204.0215 0 3763.6877 -7.8670773
|
||||
4350 18788.218 284.19011 0 3763.4898 2.642334
|
||||
4400 17135.462 589.60206 0 3762.8357 20.662124
|
||||
4450 17710.847 484.4311 0 3764.2176 13.607715
|
||||
4500 18252.744 383.62367 0 3763.7615 1.7152902
|
||||
4550 19313.302 186.96858 0 3763.506 -6.0976906
|
||||
4600 19779.729 100.71531 0 3763.6281 3.744918
|
||||
4650 17249.548 568.7429 0 3763.1037 36.950665
|
||||
4700 17365.318 547.8892 0 3763.6888 -5.7640157
|
||||
4750 18735.4 294.47323 0 3763.9918 -13.921515
|
||||
4800 19516.348 149.54153 0 3763.6801 -1.1225408
|
||||
4850 19893.801 79.890958 0 3763.9283 -2.6978448
|
||||
4900 18870.675 268.8245 0 3763.394 -1.205972
|
||||
4950 18786.324 285.06829 0 3764.0172 -6.3220806
|
||||
5000 19556.384 142.41419 0 3763.9667 -8.0772447
|
||||
5050 19748.811 106.55285 0 3763.7401 -2.9201553
|
||||
5100 18825.455 277.63941 0 3763.8347 2.6584804
|
||||
5150 17813.427 464.9856 0 3763.7684 5.6228029
|
||||
5200 18971.586 250.49268 0 3763.7493 4.2221084
|
||||
5250 18457.47 345.69505 0 3763.7451 17.424882
|
||||
5300 19599.702 133.99385 0 3763.5683 3.7445015
|
||||
5350 17670.404 490.74628 0 3763.0432 -10.596773
|
||||
5400 18914.057 260.33687 0 3762.94 0.95984051
|
||||
5450 18811.87 279.62435 0 3763.304 0.032108848
|
||||
5500 19679.315 119.19158 0 3763.5093 -1.0801324
|
||||
5550 17547.564 514.05408 0 3763.603 2.932047
|
||||
5600 19527.283 147.12679 0 3763.2904 -5.5487295
|
||||
5650 19636.243 127.17887 0 3763.5201 3.8600669
|
||||
5700 18858.375 271.27235 0 3763.564 13.25638
|
||||
5750 19598.598 133.92658 0 3763.2966 5.6608095
|
||||
5800 19765.637 103.21215 0 3763.5154 5.7387962
|
||||
5850 17903.638 448.17509 0 3763.6636 7.6021051
|
||||
5900 19937.298 71.544085 0 3763.6362 3.6343453
|
||||
5950 19743.551 107.50494 0 3763.7181 -0.28879171
|
||||
6000 17341.747 552.09661 0 3763.5312 -11.172997
|
||||
6050 20159.583 30.566286 0 3763.8225 -20.216023
|
||||
6100 19656.067 123.70924 0 3763.7217 -8.9594266
|
||||
6150 19419.747 167.41543 0 3763.6649 2.7360986
|
||||
6200 19156.034 216.10407 0 3763.5178 5.3716251
|
||||
6250 19936.825 71.594811 0 3763.5994 4.4997421
|
||||
6300 18907.669 262.32421 0 3763.7445 7.1419863
|
||||
6350 19131.84 220.66403 0 3763.5973 4.5814013
|
||||
6400 18596.838 319.56455 0 3763.4235 0.36054246
|
||||
6450 19163.662 214.37943 0 3763.2057 8.1195998
|
||||
6500 19423.798 166.08278 0 3763.0823 2.6599459
|
||||
6550 18617.609 315.18414 0 3762.8896 4.6351787
|
||||
6600 19058.151 233.87235 0 3763.1596 2.5493616
|
||||
6650 19320.833 185.16292 0 3763.095 -2.7409621
|
||||
6700 18866.113 269.11301 0 3762.8376 3.667815
|
||||
6750 18398.3 355.57998 0 3762.6725 4.1400138
|
||||
6800 19775.119 101.0808 0 3763.1399 -0.41724796
|
||||
6850 19450.434 161.2115 0 3763.1438 3.3480054
|
||||
6900 19660.769 122.24506 0 3763.1282 6.8214494
|
||||
6950 19862.396 84.929556 0 3763.151 3.4682885
|
||||
7000 19178.709 211.49744 0 3763.1103 2.1915699
|
||||
7050 19307.098 187.73187 0 3763.1204 -6.1641344
|
||||
7100 19801.521 96.166898 0 3763.1152 -9.1812404
|
||||
7150 19630.398 127.87118 0 3763.1301 -0.54468764
|
||||
7200 19879.695 81.695648 0 3763.1207 -8.3577309
|
||||
7250 20049.061 50.355713 0 3763.1448 -0.89513129
|
||||
7300 19965.303 65.868487 0 3763.1467 5.5243409
|
||||
7350 19221.344 203.65165 0 3763.1599 7.9634924
|
||||
7400 19080.032 229.80747 0 3763.1467 7.9373476
|
||||
7450 19533.575 145.82808 0 3763.1569 5.7752799
|
||||
7500 17038.63 608.54005 0 3763.8419 19.831909
|
||||
7550 19812.43 94.110679 0 3763.0792 -4.0396879
|
||||
7600 18033.196 423.47442 0 3762.9552 -0.29911651
|
||||
7650 18485.224 339.58147 0 3762.7712 10.978311
|
||||
7700 18418.868 352.05469 0 3762.9561 12.577451
|
||||
7750 19236.207 200.77192 0 3763.0325 -5.3134885
|
||||
7800 19793.261 97.561016 0 3762.9798 -7.4446478
|
||||
7850 17973.458 434.44135 0 3762.8596 2.976453
|
||||
7900 19828.512 91.242788 0 3763.1894 1.8434493
|
||||
7950 18711.872 298.03827 0 3763.1998 7.274524
|
||||
8000 18703.549 299.67744 0 3763.2977 -0.55225735
|
||||
8050 18845.516 273.15653 0 3763.0668 -9.5959435
|
||||
8100 17453.542 531.39597 0 3763.5335 -0.58613283
|
||||
8150 19939.294 70.858759 0 3763.3207 -7.7879396
|
||||
8200 19638.228 126.67658 0 3763.3855 -9.4045425
|
||||
8250 18794.522 282.4717 0 3762.9387 -7.875818
|
||||
8300 18100.273 410.46952 0 3762.3719 -2.5085703
|
||||
8350 15878.668 822.55512 0 3763.0492 -5.169235
|
||||
8400 18925.386 257.73318 0 3762.4344 -1.6783529
|
||||
8450 17065.046 601.98685 0 3762.1806 10.985553
|
||||
8500 15933.21 812.81643 0 3763.4109 9.3461117
|
||||
8550 18400.539 355.52075 0 3763.0279 -2.7182209
|
||||
8600 17671.834 490.71057 0 3763.2724 -4.5016918
|
||||
8650 16882.152 636.54752 0 3762.8721 8.1748844
|
||||
8700 19302.972 188.50187 0 3763.1263 3.9263132
|
||||
8750 19148.106 217.12855 0 3763.0741 0.87905637
|
||||
8800 18081.197 414.88251 0 3763.2523 15.896023
|
||||
8850 18515.824 334.37499 0 3763.2312 -2.1535329
|
||||
8900 19177.409 211.40159 0 3762.7736 6.2782336
|
||||
8950 18825.723 275.64695 0 3761.8919 -1.4629014
|
||||
9000 16213.989 763.41693 0 3766.0074 28.041436
|
||||
9050 16649.08 678.75989 0 3761.9229 9.1222856
|
||||
9100 19637.715 126.57522 0 3763.1891 0.36977524
|
||||
9150 19022.662 240.6876 0 3763.4028 -13.813046
|
||||
9200 19625.142 128.93061 0 3763.2162 0.0246202
|
||||
9250 15974.485 805.21436 0 3763.4523 23.17349
|
||||
9300 18543.839 329.23058 0 3763.2749 2.3639361
|
||||
9350 16989.506 616.07879 0 3762.2836 8.0415847
|
||||
9400 16186.964 765.76391 0 3763.3499 -3.7036622
|
||||
9450 15636.673 867.43389 0 3763.1141 42.450187
|
||||
9500 18074.528 415.75995 0 3762.8948 -10.308175
|
||||
9550 19507.08 150.78418 0 3763.2064 -12.434749
|
||||
9600 19694.211 115.53858 0 3762.6147 1.2116206
|
||||
9650 18638.567 310.78659 0 3762.3731 -0.89821286
|
||||
9700 15252.287 938.88024 0 3763.3778 27.200069
|
||||
9750 17157.545 585.07819 0 3762.4013 12.219964
|
||||
9800 16669.206 676.55598 0 3763.446 5.4584777
|
||||
9850 17372.206 545.72657 0 3762.8018 0.82067295
|
||||
9900 19636.581 126.56591 0 3762.9697 -3.1626822
|
||||
9950 16860.357 641.3009 0 3763.5893 4.0415447
|
||||
10000 19959.36 66.839595 0 3763.0173 -4.2182701
|
||||
Loop time of 7.54642 on 4 procs for 10000 steps with 81 atoms
|
||||
|
||||
Pair time (%) = 0.0562297 (0.745117)
|
||||
Neigh time (%) = 0.0256721 (0.340189)
|
||||
Comm time (%) = 0.311885 (4.13288)
|
||||
Outpt time (%) = 0.0352556 (0.467183)
|
||||
Other time (%) = 7.11738 (94.3146)
|
||||
|
||||
Nlocal: 20.25 ave 45 max 0 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 1 1
|
||||
Nghost: 23.5 ave 45 max 12 min
|
||||
Histogram: 2 0 0 1 0 0 0 0 0 1
|
||||
Neighs: 139.75 ave 321 max 0 min
|
||||
Histogram: 2 0 0 0 0 0 0 1 0 1
|
||||
|
||||
Total # of neighbors = 559
|
||||
Ave neighs/atom = 6.90123
|
||||
Neighbor list builds = 992
|
||||
Dangerous builds = 933
|
|
@ -1,159 +0,0 @@
|
|||
LAMMPS (10 Sep 2010)
|
||||
# 3d metal shear simulation
|
||||
|
||||
units metal
|
||||
boundary s s p
|
||||
|
||||
atom_style atomic
|
||||
lattice fcc 3.52
|
||||
Lattice spacing in x,y,z = 3.52 3.52 3.52
|
||||
region box block 0 16.0 0 10.0 0 2.828427
|
||||
create_box 3 box
|
||||
Created orthogonal box = (0 0 0) to (56.32 35.2 9.95606)
|
||||
1 by 1 by 1 processor grid
|
||||
|
||||
lattice fcc 3.52 orient x 1 0 0 orient y 0 1 1 orient z 0 -1 1 origin 0.5 0 0
|
||||
Lattice spacing in x,y,z = 3.52 4.97803 4.97803
|
||||
create_atoms 1 box
|
||||
Created 1912 atoms
|
||||
|
||||
pair_style eam
|
||||
pair_coeff * * Ni_u3.eam
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 5
|
||||
|
||||
region lower block INF INF INF 0.9 INF INF
|
||||
region upper block INF INF 6.1 INF INF INF
|
||||
group lower region lower
|
||||
264 atoms in group lower
|
||||
group upper region upper
|
||||
264 atoms in group upper
|
||||
group boundary union lower upper
|
||||
528 atoms in group boundary
|
||||
group mobile subtract all boundary
|
||||
1384 atoms in group mobile
|
||||
|
||||
set group lower type 2
|
||||
264 settings made for type
|
||||
set group upper type 3
|
||||
264 settings made for type
|
||||
|
||||
# void
|
||||
|
||||
#region void cylinder z 8 5 2.5 INF INF
|
||||
#delete_atoms region void
|
||||
|
||||
# temp controllers
|
||||
|
||||
compute new3d mobile temp
|
||||
compute new2d mobile temp/partial 0 1 1
|
||||
|
||||
# equilibrate
|
||||
|
||||
velocity mobile create 300.0 5812775 temp new3d
|
||||
fix 1 all nve
|
||||
fix 2 boundary setforce 0.0 0.0 0.0
|
||||
|
||||
fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
|
||||
fix_modify 3 temp new3d
|
||||
|
||||
thermo 25
|
||||
thermo_modify temp new3d
|
||||
|
||||
timestep 0.001
|
||||
run 100
|
||||
Memory usage per processor = 1.98543 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
0 300 -8317.4367 0 -8263.8067 -7103.5557 19539.346
|
||||
25 220.34459 -8272.5701 0 -8233.1798 5170.6956 19539.346
|
||||
50 300 -8237.7876 0 -8184.1576 13746.642 19678.792
|
||||
75 292.67269 -8229.8093 0 -8177.4891 14324.984 19737.233
|
||||
100 300 -8245.8191 0 -8192.189 9038.4055 19770.872
|
||||
Loop time of 0.465505 on 1 procs for 100 steps with 1912 atoms
|
||||
|
||||
Pair time (%) = 0.441547 (94.8533)
|
||||
Neigh time (%) = 0.0121739 (2.6152)
|
||||
Comm time (%) = 0.00288367 (0.619472)
|
||||
Outpt time (%) = 0.000124931 (0.0268378)
|
||||
Other time (%) = 0.00877547 (1.88515)
|
||||
|
||||
Nlocal: 1912 ave 1912 max 1912 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 2122 ave 2122 max 2122 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 45975 ave 45975 max 45975 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 45975
|
||||
Ave neighs/atom = 24.0455
|
||||
Neighbor list builds = 4
|
||||
Dangerous builds = 0
|
||||
|
||||
# shear
|
||||
|
||||
velocity upper set 1.0 0 0
|
||||
velocity mobile ramp vx 0.0 1.0 y 1.4 8.6 sum yes
|
||||
|
||||
unfix 3
|
||||
fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
|
||||
fix_modify 3 temp new2d
|
||||
|
||||
dump 1 all atom 100 dump.shear
|
||||
thermo 100
|
||||
thermo_modify temp new2d
|
||||
|
||||
reset_timestep 0
|
||||
run 3000
|
||||
Memory usage per processor = 2.06028 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
0 298.53339 -8245.8191 0 -8210.2533 8059.4154 19778.399
|
||||
100 300 -8260.7953 0 -8225.0549 3177.3605 19809.773
|
||||
200 298.50746 -8257.8441 0 -8222.2815 1696.64 19926.446
|
||||
300 296.80999 -8250.2343 0 -8214.8739 -338.92466 20051.103
|
||||
400 306.47135 -8245.2265 0 -8208.7151 9.7606112 20134.594
|
||||
500 298.68843 -8240.244 0 -8204.6599 722.49284 20161.098
|
||||
600 302.37622 -8230.4652 0 -8194.4417 4007.3859 20279.478
|
||||
700 300 -8222.0223 0 -8186.2819 6769.4135 20405.698
|
||||
800 303.21952 -8210.998 0 -8174.874 8152.7988 20510.204
|
||||
900 297.74338 -8197.2403 0 -8161.7687 10764.828 20634.767
|
||||
1000 300 -8180.7508 0 -8145.0104 14227.468 20760.551
|
||||
1100 305.89822 -8166.6544 0 -8130.2113 18078.278 20875.344
|
||||
1200 295.27459 -8152.0699 0 -8116.8924 21328.094 21001.128
|
||||
1300 300 -8141.732 0 -8105.9916 22799.705 21115.921
|
||||
1400 300 -8130.0647 0 -8094.3243 23526.574 21246.59
|
||||
1500 300 -8125.4387 0 -8089.6983 22002.546 21356.499
|
||||
1600 300 -8128.9533 0 -8093.2128 18328.671 21485.946
|
||||
1700 300 -8151.4563 0 -8115.7159 11511.304 21600.74
|
||||
1800 300 -8160.1502 0 -8124.4098 7547.562 21724.081
|
||||
1900 309.29943 -8153.7122 0 -8116.8639 8409.7432 21858.414
|
||||
2000 307.15092 -8160.675 0 -8124.0826 5894.1343 21976.871
|
||||
2100 308.54207 -8156.5601 0 -8119.802 4916.8536 22095.327
|
||||
2200 300 -8157.4804 0 -8121.74 2411.8958 22217.448
|
||||
2300 300 -8162.7297 0 -8126.9893 -128.11671 22334.684
|
||||
2400 300 -8166.1396 0 -8130.3991 -1504.9194 22459.246
|
||||
2500 300 -8169.094 0 -8133.3536 -119.96486 22578.925
|
||||
2600 304.76063 -8162.5898 0 -8126.2822 2246.5398 22714.478
|
||||
2700 308.04872 -8167.1208 0 -8130.4215 77.151948 22834.156
|
||||
2800 300 -8167.1381 0 -8131.3977 -2885.907 22951.392
|
||||
2900 308.65071 -8164.1796 0 -8127.4086 -7537.8706 23075.955
|
||||
3000 302.42612 -8159.1684 0 -8123.139 -9974.9028 23189.527
|
||||
Loop time of 14.3667 on 1 procs for 3000 steps with 1912 atoms
|
||||
|
||||
Pair time (%) = 13.2526 (92.2454)
|
||||
Neigh time (%) = 0.668503 (4.65316)
|
||||
Comm time (%) = 0.0934711 (0.650611)
|
||||
Outpt time (%) = 0.0884242 (0.615482)
|
||||
Other time (%) = 0.263673 (1.83531)
|
||||
|
||||
Nlocal: 1912 ave 1912 max 1912 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 2104 ave 2104 max 2104 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 44986 ave 44986 max 44986 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 44986
|
||||
Ave neighs/atom = 23.5282
|
||||
Neighbor list builds = 221
|
||||
Dangerous builds = 0
|
|
@ -1,159 +0,0 @@
|
|||
LAMMPS (10 Sep 2010)
|
||||
# 3d metal shear simulation
|
||||
|
||||
units metal
|
||||
boundary s s p
|
||||
|
||||
atom_style atomic
|
||||
lattice fcc 3.52
|
||||
Lattice spacing in x,y,z = 3.52 3.52 3.52
|
||||
region box block 0 16.0 0 10.0 0 2.828427
|
||||
create_box 3 box
|
||||
Created orthogonal box = (0 0 0) to (56.32 35.2 9.95606)
|
||||
2 by 2 by 1 processor grid
|
||||
|
||||
lattice fcc 3.52 orient x 1 0 0 orient y 0 1 1 orient z 0 -1 1 origin 0.5 0 0
|
||||
Lattice spacing in x,y,z = 3.52 4.97803 4.97803
|
||||
create_atoms 1 box
|
||||
Created 1912 atoms
|
||||
|
||||
pair_style eam
|
||||
pair_coeff * * Ni_u3.eam
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 5
|
||||
|
||||
region lower block INF INF INF 0.9 INF INF
|
||||
region upper block INF INF 6.1 INF INF INF
|
||||
group lower region lower
|
||||
264 atoms in group lower
|
||||
group upper region upper
|
||||
264 atoms in group upper
|
||||
group boundary union lower upper
|
||||
528 atoms in group boundary
|
||||
group mobile subtract all boundary
|
||||
1384 atoms in group mobile
|
||||
|
||||
set group lower type 2
|
||||
264 settings made for type
|
||||
set group upper type 3
|
||||
264 settings made for type
|
||||
|
||||
# void
|
||||
|
||||
#region void cylinder z 8 5 2.5 INF INF
|
||||
#delete_atoms region void
|
||||
|
||||
# temp controllers
|
||||
|
||||
compute new3d mobile temp
|
||||
compute new2d mobile temp/partial 0 1 1
|
||||
|
||||
# equilibrate
|
||||
|
||||
velocity mobile create 300.0 5812775 temp new3d
|
||||
fix 1 all nve
|
||||
fix 2 boundary setforce 0.0 0.0 0.0
|
||||
|
||||
fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
|
||||
fix_modify 3 temp new3d
|
||||
|
||||
thermo 25
|
||||
thermo_modify temp new3d
|
||||
|
||||
timestep 0.001
|
||||
run 100
|
||||
Memory usage per processor = 1.88566 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
0 300 -8317.4367 0 -8263.8067 -7103.5557 19539.346
|
||||
25 220.91849 -8272.7063 0 -8233.2134 5171.0015 19539.346
|
||||
50 300 -8239.0761 0 -8185.446 13404.703 19669.87
|
||||
75 295.11708 -8231.4059 0 -8178.6488 13741.993 19743.549
|
||||
100 300 -8250.5856 0 -8196.9555 6735.754 19818.526
|
||||
Loop time of 0.129445 on 4 procs for 100 steps with 1912 atoms
|
||||
|
||||
Pair time (%) = 0.114873 (88.7425)
|
||||
Neigh time (%) = 0.00301164 (2.32659)
|
||||
Comm time (%) = 0.00836396 (6.46142)
|
||||
Outpt time (%) = 0.00021112 (0.163096)
|
||||
Other time (%) = 0.00298548 (2.30637)
|
||||
|
||||
Nlocal: 478 ave 490 max 468 min
|
||||
Histogram: 2 0 0 0 0 0 0 1 0 1
|
||||
Nghost: 1033.75 ave 1043 max 1021 min
|
||||
Histogram: 1 0 0 0 0 1 0 1 0 1
|
||||
Neighs: 11508.8 ave 12218 max 10874 min
|
||||
Histogram: 1 0 0 0 2 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 46035
|
||||
Ave neighs/atom = 24.0769
|
||||
Neighbor list builds = 4
|
||||
Dangerous builds = 0
|
||||
|
||||
# shear
|
||||
|
||||
velocity upper set 1.0 0 0
|
||||
velocity mobile ramp vx 0.0 1.0 y 1.4 8.6 sum yes
|
||||
|
||||
unfix 3
|
||||
fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
|
||||
fix_modify 3 temp new2d
|
||||
|
||||
dump 1 all atom 100 dump.shear
|
||||
thermo 100
|
||||
thermo_modify temp new2d
|
||||
|
||||
reset_timestep 0
|
||||
run 3000
|
||||
Memory usage per processor = 1.90439 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
0 292.46783 -8250.5856 0 -8215.7425 5714.7972 19847.781
|
||||
100 298.90147 -8254.2464 0 -8218.6368 1673.5647 19875.172
|
||||
200 292.67105 -8257.6816 0 -8222.8143 597.02209 19851.638
|
||||
300 304.83817 -8252.3996 0 -8216.0828 -1766.9124 19972.145
|
||||
400 304.67912 -8245.8917 0 -8209.5938 984.88656 20123.442
|
||||
500 304.19559 -8240.3464 0 -8204.1061 858.95575 20228.779
|
||||
600 300 -8228.866 0 -8193.1256 3277.69 20298.36
|
||||
700 301.21369 -8221.8851 0 -8186.0001 5982.9806 20420.849
|
||||
800 292.95939 -8207.7529 0 -8172.8512 9954.3357 20536.518
|
||||
900 301.91087 -8196.792 0 -8160.8239 12198.791 20621.333
|
||||
1000 304.47104 -8183.7675 0 -8147.4944 16413.662 20759.329
|
||||
1100 309.51789 -8171.7638 0 -8134.8895 19823.617 20871.68
|
||||
1200 300 -8162.1479 0 -8126.4075 21358.891 21002.349
|
||||
1300 306.82902 -8154.9346 0 -8118.3806 19922.78 21112.258
|
||||
1400 302.84766 -8146.0057 0 -8109.926 20387.683 21245.369
|
||||
1500 300 -8136.5305 0 -8100.7901 19767.587 21371.153
|
||||
1600 300 -8133.8687 0 -8098.1282 16820.721 21487.167
|
||||
1700 300 -8138.1712 0 -8102.4307 13421.303 21603.182
|
||||
1800 300 -8156.4639 0 -8120.7235 8511.6435 21732.63
|
||||
1900 300 -8171.1239 0 -8135.3835 5041.7586 21849.865
|
||||
2000 300 -8163.4848 0 -8127.7444 3694.8641 21970.765
|
||||
2100 308.72044 -8171.8831 0 -8135.1038 970.54577 22092.885
|
||||
2200 302.52995 -8169.1085 0 -8133.0666 52.192359 22216.227
|
||||
2300 300 -8170.9512 0 -8135.2107 -1542.8185 22335.905
|
||||
2400 300 -8172.0501 0 -8136.3097 -2043.706 22458.025
|
||||
2500 308.89262 -8175.1797 0 -8138.3798 -3806.7013 22581.367
|
||||
2600 308.78531 -8173.0575 0 -8136.2705 -3040.4487 22705.93
|
||||
2700 309.91867 -8169.3099 0 -8132.3878 -3733.9914 22819.502
|
||||
2800 300 -8170.4846 0 -8134.7442 -3811.1294 22953.834
|
||||
2900 298.97302 -8165.3476 0 -8129.7295 -4051.2587 23075.955
|
||||
3000 299.96914 -8161.4805 0 -8125.7437 -2883.9458 23201.739
|
||||
Loop time of 4.03637 on 4 procs for 3000 steps with 1912 atoms
|
||||
|
||||
Pair time (%) = 3.44774 (85.4169)
|
||||
Neigh time (%) = 0.167334 (4.14566)
|
||||
Comm time (%) = 0.24511 (6.07253)
|
||||
Outpt time (%) = 0.0904033 (2.23972)
|
||||
Other time (%) = 0.0857804 (2.12519)
|
||||
|
||||
Nlocal: 478 ave 512 max 446 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 1 1
|
||||
Nghost: 1006 ave 1055 max 967 min
|
||||
Histogram: 2 0 0 0 0 0 0 1 0 1
|
||||
Neighs: 11265.2 ave 12221 max 10346 min
|
||||
Histogram: 1 0 1 0 0 0 0 1 0 1
|
||||
|
||||
Total # of neighbors = 45061
|
||||
Ave neighs/atom = 23.5675
|
||||
Neighbor list builds = 223
|
||||
Dangerous builds = 0
|
|
@ -1,160 +0,0 @@
|
|||
LAMMPS (10 Sep 2010)
|
||||
# 3d metal shear simulation
|
||||
|
||||
units metal
|
||||
boundary s s p
|
||||
|
||||
atom_style atomic
|
||||
lattice fcc 3.52
|
||||
Lattice spacing in x,y,z = 3.52 3.52 3.52
|
||||
region box block 0 16.0 0 10.0 0 2.828427
|
||||
create_box 3 box
|
||||
Created orthogonal box = (0 0 0) to (56.32 35.2 9.95606)
|
||||
1 by 1 by 1 processor grid
|
||||
|
||||
lattice fcc 3.52 orient x 1 0 0 orient y 0 1 1 orient z 0 -1 1 origin 0.5 0 0
|
||||
Lattice spacing in x,y,z = 3.52 4.97803 4.97803
|
||||
create_atoms 1 box
|
||||
Created 1912 atoms
|
||||
|
||||
pair_style eam
|
||||
pair_coeff * * Ni_u3.eam
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 5
|
||||
|
||||
region lower block INF INF INF 0.9 INF INF
|
||||
region upper block INF INF 6.1 INF INF INF
|
||||
group lower region lower
|
||||
264 atoms in group lower
|
||||
group upper region upper
|
||||
264 atoms in group upper
|
||||
group boundary union lower upper
|
||||
528 atoms in group boundary
|
||||
group mobile subtract all boundary
|
||||
1384 atoms in group mobile
|
||||
|
||||
set group lower type 2
|
||||
264 settings made for type
|
||||
set group upper type 3
|
||||
264 settings made for type
|
||||
|
||||
# void
|
||||
|
||||
region void cylinder z 8 3.535534 2.5 INF INF
|
||||
delete_atoms region void
|
||||
Deleted 204 atoms, new total = 1708
|
||||
|
||||
# temp controllers
|
||||
|
||||
compute new3d mobile temp
|
||||
compute new2d mobile temp/partial 0 1 1
|
||||
|
||||
# equilibrate
|
||||
|
||||
velocity mobile create 300.0 5812775 temp new3d
|
||||
fix 1 all nve
|
||||
fix 2 boundary setforce 0.0 0.0 0.0
|
||||
|
||||
fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
|
||||
fix_modify 3 temp new3d
|
||||
|
||||
thermo 25
|
||||
thermo_modify temp new3d
|
||||
|
||||
timestep 0.001
|
||||
run 100
|
||||
Memory usage per processor = 1.96813 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
0 300 -7358.6159 0 -7312.8966 -9604.6063 19539.346
|
||||
25 222.66197 -7321.4403 0 -7287.5071 562.50939 19539.346
|
||||
50 300 -7292.2273 0 -7246.508 7558.4629 19680.84
|
||||
75 292.67603 -7286.2016 0 -7241.5984 6828.0763 19738.503
|
||||
100 300 -7297.4174 0 -7251.698 1627.881 19767.928
|
||||
Loop time of 0.400461 on 1 procs for 100 steps with 1708 atoms
|
||||
|
||||
Pair time (%) = 0.379392 (94.7387)
|
||||
Neigh time (%) = 0.0104709 (2.6147)
|
||||
Comm time (%) = 0.00264597 (0.660731)
|
||||
Outpt time (%) = 0.000106096 (0.0264935)
|
||||
Other time (%) = 0.00784636 (1.95933)
|
||||
|
||||
Nlocal: 1708 ave 1708 max 1708 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 1898 ave 1898 max 1898 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 39444 ave 39444 max 39444 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 39444
|
||||
Ave neighs/atom = 23.0937
|
||||
Neighbor list builds = 4
|
||||
Dangerous builds = 0
|
||||
|
||||
# shear
|
||||
|
||||
velocity upper set 1.0 0 0
|
||||
velocity mobile ramp vx 0.0 1.0 y 1.4 8.6 sum yes
|
||||
|
||||
unfix 3
|
||||
fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
|
||||
fix_modify 3 temp new2d
|
||||
|
||||
dump 1 all atom 100 dump.shear
|
||||
thermo 100
|
||||
thermo_modify temp new2d
|
||||
|
||||
reset_timestep 0
|
||||
run 3000
|
||||
Memory usage per processor = 2.03328 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
0 296.81549 -7297.4174 0 -7267.2741 786.10955 19771.704
|
||||
100 290.32156 -7309.73 0 -7280.2463 -5963.004 19831.09
|
||||
200 290.76236 -7306.4805 0 -7276.952 -7421.6375 19919.327
|
||||
300 293.25821 -7304.1086 0 -7274.3267 -11013.42 20035.976
|
||||
400 293.84766 -7299.0985 0 -7269.2567 -7886.1633 20097.992
|
||||
500 291.74499 -7299.9751 0 -7270.3468 -5636.1333 20137.736
|
||||
600 303.46664 -7291.5162 0 -7260.6975 -1010.2257 20269.626
|
||||
700 300 -7287.9569 0 -7257.4903 -2205.2748 20391.564
|
||||
800 300 -7280.4222 0 -7249.9555 -2876.2467 20512.915
|
||||
900 292.92463 -7272.7361 0 -7242.9881 -1776.974 20633.545
|
||||
1000 307.93499 -7265.1866 0 -7233.9141 -1238.6225 20750.781
|
||||
1100 300.17079 -7260.1229 0 -7229.6389 -1843.002 20881.45
|
||||
1200 302.06128 -7255.9277 0 -7225.2517 -1889.3058 21004.792
|
||||
1300 300 -7259.2664 0 -7228.7998 -3186.0907 21111.036
|
||||
1400 300 -7265.444 0 -7234.9774 -6109.5646 21244.148
|
||||
1500 308.79162 -7271.0073 0 -7239.6478 -6107.0978 21361.383
|
||||
1600 300 -7275.2324 0 -7244.7658 -8519.8045 21492.052
|
||||
1700 309.22602 -7278.5756 0 -7247.172 -13752.852 21610.509
|
||||
1800 300 -7284.3068 0 -7253.8402 -14337.648 21720.418
|
||||
1900 299.75827 -7283.413 0 -7252.9709 -14463.157 21846.202
|
||||
2000 297.70312 -7274.9007 0 -7244.6674 -20480.857 21978.092
|
||||
2100 304.09482 -7269.8328 0 -7238.9503 -19791.258 22092.885
|
||||
2200 299.66443 -7269.2566 0 -7238.8241 -16602.972 22216.227
|
||||
2300 299.27231 -7268.2781 0 -7237.8853 -15847.311 22337.126
|
||||
2400 300.69324 -7259.5316 0 -7228.9946 -14598.831 22462.91
|
||||
2500 297.44581 -7258.0006 0 -7227.7934 -17846.994 22581.367
|
||||
2600 300 -7253.3731 0 -7222.9065 -18557.919 22710.815
|
||||
2700 305.12651 -7253.1648 0 -7222.1775 -20331.834 22824.387
|
||||
2800 294.14063 -7249.1464 0 -7219.2748 -17541.566 22952.613
|
||||
2900 307.30441 -7249.4895 0 -7218.281 -17450.515 23071.07
|
||||
3000 304.44871 -7244.9559 0 -7214.0374 -15842.46 23199.297
|
||||
Loop time of 12.3453 on 1 procs for 3000 steps with 1708 atoms
|
||||
|
||||
Pair time (%) = 11.3994 (92.3382)
|
||||
Neigh time (%) = 0.544809 (4.41309)
|
||||
Comm time (%) = 0.0839119 (0.679706)
|
||||
Outpt time (%) = 0.0799325 (0.647472)
|
||||
Other time (%) = 0.237216 (1.92151)
|
||||
|
||||
Nlocal: 1708 ave 1708 max 1708 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 1879 ave 1879 max 1879 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 38632 ave 38632 max 38632 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 38632
|
||||
Ave neighs/atom = 22.6183
|
||||
Neighbor list builds = 209
|
||||
Dangerous builds = 0
|
|
@ -1,160 +0,0 @@
|
|||
LAMMPS (10 Sep 2010)
|
||||
# 3d metal shear simulation
|
||||
|
||||
units metal
|
||||
boundary s s p
|
||||
|
||||
atom_style atomic
|
||||
lattice fcc 3.52
|
||||
Lattice spacing in x,y,z = 3.52 3.52 3.52
|
||||
region box block 0 16.0 0 10.0 0 2.828427
|
||||
create_box 3 box
|
||||
Created orthogonal box = (0 0 0) to (56.32 35.2 9.95606)
|
||||
2 by 2 by 1 processor grid
|
||||
|
||||
lattice fcc 3.52 orient x 1 0 0 orient y 0 1 1 orient z 0 -1 1 origin 0.5 0 0
|
||||
Lattice spacing in x,y,z = 3.52 4.97803 4.97803
|
||||
create_atoms 1 box
|
||||
Created 1912 atoms
|
||||
|
||||
pair_style eam
|
||||
pair_coeff * * Ni_u3.eam
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 5
|
||||
|
||||
region lower block INF INF INF 0.9 INF INF
|
||||
region upper block INF INF 6.1 INF INF INF
|
||||
group lower region lower
|
||||
264 atoms in group lower
|
||||
group upper region upper
|
||||
264 atoms in group upper
|
||||
group boundary union lower upper
|
||||
528 atoms in group boundary
|
||||
group mobile subtract all boundary
|
||||
1384 atoms in group mobile
|
||||
|
||||
set group lower type 2
|
||||
264 settings made for type
|
||||
set group upper type 3
|
||||
264 settings made for type
|
||||
|
||||
# void
|
||||
|
||||
region void cylinder z 8 3.535534 2.5 INF INF
|
||||
delete_atoms region void
|
||||
Deleted 204 atoms, new total = 1708
|
||||
|
||||
# temp controllers
|
||||
|
||||
compute new3d mobile temp
|
||||
compute new2d mobile temp/partial 0 1 1
|
||||
|
||||
# equilibrate
|
||||
|
||||
velocity mobile create 300.0 5812775 temp new3d
|
||||
fix 1 all nve
|
||||
fix 2 boundary setforce 0.0 0.0 0.0
|
||||
|
||||
fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
|
||||
fix_modify 3 temp new3d
|
||||
|
||||
thermo 25
|
||||
thermo_modify temp new3d
|
||||
|
||||
timestep 0.001
|
||||
run 100
|
||||
Memory usage per processor = 1.87344 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
0 300 -7358.6159 0 -7312.8966 -9604.6063 19539.346
|
||||
25 221.73981 -7320.8381 0 -7287.0455 1130.0476 19599.582
|
||||
50 300 -7293.1759 0 -7247.4566 8052.1835 19662.062
|
||||
75 293.25753 -7287.1687 0 -7242.4769 7429.1313 19732.777
|
||||
100 300 -7300.0537 0 -7254.3344 1198.4581 19807.395
|
||||
Loop time of 0.107867 on 4 procs for 100 steps with 1708 atoms
|
||||
|
||||
Pair time (%) = 0.0968747 (89.8093)
|
||||
Neigh time (%) = 0.00321221 (2.97794)
|
||||
Comm time (%) = 0.00521332 (4.83309)
|
||||
Outpt time (%) = 0.000112534 (0.104326)
|
||||
Other time (%) = 0.00245434 (2.27534)
|
||||
|
||||
Nlocal: 427 ave 435 max 419 min
|
||||
Histogram: 1 0 1 0 0 0 0 1 0 1
|
||||
Nghost: 780.25 ave 792 max 769 min
|
||||
Histogram: 1 0 0 1 0 1 0 0 0 1
|
||||
Neighs: 9878.75 ave 10203 max 9534 min
|
||||
Histogram: 1 0 0 0 1 0 1 0 0 1
|
||||
|
||||
Total # of neighbors = 39515
|
||||
Ave neighs/atom = 23.1352
|
||||
Neighbor list builds = 5
|
||||
Dangerous builds = 0
|
||||
|
||||
# shear
|
||||
|
||||
velocity upper set 1.0 0 0
|
||||
velocity mobile ramp vx 0.0 1.0 y 1.4 8.6 sum yes
|
||||
|
||||
unfix 3
|
||||
fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
|
||||
fix_modify 3 temp new2d
|
||||
|
||||
dump 1 all atom 100 dump.shear
|
||||
thermo 100
|
||||
thermo_modify temp new2d
|
||||
|
||||
reset_timestep 0
|
||||
run 3000
|
||||
Memory usage per processor = 1.89003 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
0 303.68338 -7300.0537 0 -7269.213 396.12256 19807.521
|
||||
100 309.43345 -7305.7349 0 -7274.3103 -4898.9067 19876.383
|
||||
200 292.09158 -7308.3924 0 -7278.7289 -9672.4555 19871.139
|
||||
300 297.20209 -7303.4054 0 -7273.2229 -10458.509 20026.545
|
||||
400 301.76624 -7298.9615 0 -7268.3155 -8311.9182 20057.341
|
||||
500 296.6739 -7299.7346 0 -7269.6058 -6648.1941 20142.621
|
||||
600 301.5451 -7294.6131 0 -7263.9896 -4525.1055 20268.839
|
||||
700 297.72688 -7285.6963 0 -7255.4605 -1774.5536 20391.147
|
||||
800 309.01491 -7279.9489 0 -7248.5668 -394.2912 20501.655
|
||||
900 307.05599 -7273.2334 0 -7242.0502 8.1721666 20633.545
|
||||
1000 299.45693 -7266.8728 0 -7236.4613 -2338.8876 20759.329
|
||||
1100 300 -7259.9532 0 -7229.4865 -3092.0664 20875.344
|
||||
1200 300 -7258.5089 0 -7228.0423 -5092.1152 20997.464
|
||||
1300 300 -7261.2914 0 -7230.8248 -5743.4972 21124.47
|
||||
1400 300 -7266.0446 0 -7235.578 -7828.4242 21233.157
|
||||
1500 307.13101 -7271.165 0 -7239.9741 -11309.87 21360.162
|
||||
1600 300 -7273.2378 0 -7242.7712 -13366.956 21484.725
|
||||
1700 301.7588 -7270.2824 0 -7239.6372 -14195.725 21609.288
|
||||
1800 300 -7271.2595 0 -7240.7929 -11929.424 21736.293
|
||||
1900 307.50197 -7274.3144 0 -7243.0859 -14024.738 21852.308
|
||||
2000 300 -7267.9904 0 -7237.5238 -19598.421 21965.88
|
||||
2100 300.69536 -7264.7536 0 -7234.2163 -20295.562 22090.443
|
||||
2200 301.08099 -7267.9694 0 -7237.393 -22833.972 22223.554
|
||||
2300 291.66065 -7261.6554 0 -7232.0357 -23125.705 22343.232
|
||||
2400 298.88457 -7257.9563 0 -7227.603 -25049.249 22470.237
|
||||
2500 304.37073 -7253.7601 0 -7222.8496 -25545.14 22589.915
|
||||
2600 300 -7246.4222 0 -7215.9556 -25051.428 22710.815
|
||||
2700 300 -7243.8917 0 -7213.4251 -28923.111 22826.829
|
||||
2800 300 -7239.3939 0 -7208.9273 -28323.168 22958.719
|
||||
2900 304.87485 -7235.3221 0 -7204.3604 -26726.42 23072.291
|
||||
3000 300 -7233.1367 0 -7202.6701 -27373.287 23200.518
|
||||
Loop time of 3.37315 on 4 procs for 3000 steps with 1708 atoms
|
||||
|
||||
Pair time (%) = 2.91384 (86.3834)
|
||||
Neigh time (%) = 0.134743 (3.99457)
|
||||
Comm time (%) = 0.171554 (5.08588)
|
||||
Outpt time (%) = 0.079731 (2.3637)
|
||||
Other time (%) = 0.0732794 (2.17243)
|
||||
|
||||
Nlocal: 427 ave 441 max 411 min
|
||||
Histogram: 1 1 0 0 0 0 0 0 0 2
|
||||
Nghost: 777.25 ave 826 max 727 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
Neighs: 9559.25 ave 10062 max 9128 min
|
||||
Histogram: 1 0 0 0 2 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 38237
|
||||
Ave neighs/atom = 22.387
|
||||
Neighbor list builds = 210
|
||||
Dangerous builds = 0
|
|
@ -1,220 +0,0 @@
|
|||
LAMMPS (1 Oct 2010)
|
||||
# 2d SRD test: big + small particles
|
||||
|
||||
units lj
|
||||
atom_style colloid
|
||||
atom_modify first big
|
||||
dimension 2
|
||||
|
||||
# create big particles with sigma 1.0
|
||||
|
||||
lattice sq 0.4
|
||||
Lattice spacing in x,y,z = 1.58114 1.58114 1.58114
|
||||
region box block 0 10 0 10 -0.5 0.5
|
||||
create_box 2 box
|
||||
Created orthogonal box = (0 0 -0.790569) to (15.8114 15.8114 0.790569)
|
||||
1 by 1 by 1 processor grid
|
||||
create_atoms 1 region box
|
||||
Created 100 atoms
|
||||
mass 1 1.0
|
||||
mass 2 0.01
|
||||
|
||||
shape 1 1.0 1.0 1.0
|
||||
shape 2 0.0 0.0 0.0
|
||||
|
||||
group big type 1
|
||||
100 atoms in group big
|
||||
velocity big create 1.44 87287 loop geom
|
||||
|
||||
# equilibrate big particles
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff 1 1 1.0 1.0
|
||||
pair_coeff 2 2 0.0 1.0 0.0
|
||||
pair_coeff 1 2 0.0 1.0 0.0
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 0 every 1 check yes
|
||||
|
||||
fix 1 big nve
|
||||
fix 2 all enforce2d
|
||||
|
||||
run 1000
|
||||
Memory usage per processor = 2.1298 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 1.44 -0.54272 0 0.88288 -0.041088
|
||||
1000 1.8791467 -0.97185784 0 0.8884974 0.61487656
|
||||
Loop time of 0.0272841 on 1 procs for 1000 steps with 100 atoms
|
||||
|
||||
Pair time (%) = 0.0153759 (56.3545)
|
||||
Neigh time (%) = 0.00355697 (13.0368)
|
||||
Comm time (%) = 0.00313544 (11.4918)
|
||||
Outpt time (%) = 2.7895e-05 (0.102239)
|
||||
Other time (%) = 0.00518799 (19.0147)
|
||||
|
||||
Nlocal: 100 ave 100 max 100 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 88 ave 88 max 88 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 459 ave 459 max 459 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 459
|
||||
Ave neighs/atom = 4.59
|
||||
Neighbor list builds = 129
|
||||
Dangerous builds = 0
|
||||
|
||||
unfix 1
|
||||
unfix 2
|
||||
|
||||
# add small particles as hi density lattice
|
||||
|
||||
lattice sq 0.4
|
||||
Lattice spacing in x,y,z = 1.58114 1.58114 1.58114
|
||||
region plane block 0 10 0 10 -0.001 0.001
|
||||
lattice sq 85.0
|
||||
Lattice spacing in x,y,z = 0.108465 0.108465 0.108465
|
||||
create_atoms 2 region plane
|
||||
Created 21316 atoms
|
||||
|
||||
group small type 2
|
||||
21316 atoms in group small
|
||||
|
||||
velocity small create 1.0 593849 loop geom
|
||||
|
||||
# delete overlaps
|
||||
# must set 1-2 cutoff to non-zero value
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff 1 1 1.0 1.0
|
||||
pair_coeff 2 2 0.0 1.0 0.0
|
||||
pair_coeff 1 2 0.0 1.0 0.5
|
||||
|
||||
delete_atoms overlap 0.5 small big
|
||||
Deleted 6700 atoms, new total = 14716
|
||||
|
||||
# SRD run
|
||||
|
||||
reset_timestep 0
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 0 every 1 check yes
|
||||
|
||||
communicate multi group big vel yes
|
||||
neigh_modify include big
|
||||
|
||||
# no pairwise interactions with small particles
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff 1 1 1.0 1.0
|
||||
pair_coeff 2 2 0.0 1.0 0.0
|
||||
pair_coeff 1 2 0.0 1.0 0.0
|
||||
|
||||
# use fix SRD to push small particles out from inside big ones
|
||||
|
||||
timestep 0.001
|
||||
|
||||
fix 1 big nve
|
||||
fix 2 small srd 20 big 1.0 0.25 49894 radius 0.88 search 0.2 collision slip
|
||||
fix 3 all enforce2d
|
||||
|
||||
# diagnostics
|
||||
|
||||
compute tbig big temp
|
||||
variable pebig equal pe*atoms/count(big)
|
||||
variable ebig equal etotal*atoms/count(big)
|
||||
thermo_style custom step temp f_2[7] etotal v_pebig v_ebig press f_2[1] f_2[2] f_2[3] f_2[4] f_2[5] f_2[6] f_2[8] f_2[9] f_2[10]
|
||||
|
||||
thermo_modify temp tbig
|
||||
WARNING: Temperature for thermo pressure is not for group all
|
||||
thermo 100
|
||||
dump 1 all atom 250 dump.srd.mixture
|
||||
|
||||
run 5000
|
||||
SRD info:
|
||||
SRD/big particles = 14616 100
|
||||
big particle diameter max/min = 0.88 0.88
|
||||
SRD temperature & lamda = 1 0.2
|
||||
SRD max distance & max velocity = 0.8 40
|
||||
SRD grid counts: 63 63 1
|
||||
SRD grid size: request, actual (xyz) = 0.25, 0.250974 0.250974 1.58114
|
||||
SRD per actual grid cell = 4.86648
|
||||
SRD viscosity = 0.463448
|
||||
big/SRD mass density ratio = 2.12808
|
||||
WARNING: Fix srd grid size > 1/4 of big particle diameter
|
||||
# of rescaled SRD velocities = 0
|
||||
ave/max small velocity = 13.2944 24.262
|
||||
ave/max big velocity = 1.69284 5.10989
|
||||
Memory usage per processor = 9.18853 Mbytes
|
||||
Step Temp 2[7] TotEng pebig ebig Press 2[1] 2[2] 2[3] 2[4] 2[5] 2[6] 2[8] 2[9] 2[10]
|
||||
0 1.8791467 0 0.0060376284 -0.97185784 0.8884974 0.61487656 0 0 0 0 0 0 0 0 0
|
||||
100 1.1854519 3969 0.0020564907 -0.8709642 0.30263317 0.89895867 7567 82 82 0 0 12996 3018 1.0025076 0
|
||||
200 1.0912203 3969 0.00077322095 -0.96652094 0.11378719 0.53220883 7617 91 91 0 0 12996 3019 1.0315077 0
|
||||
300 0.99609974 3969 -8.9958107e-05 -0.99937698 -0.013238235 0.30744437 7686 92 92 0 0 12996 3014 1.0224789 0
|
||||
400 0.97378829 3969 -1.0310777e-06 -0.96420214 -0.00015173339 0.29401458 7517 104 104 0 0 12996 3015 1.0354258 0
|
||||
500 1.0704853 3969 0.00045875378 -0.99227027 0.067510207 0.23723623 7507 90 90 0 0 12996 3013 1.0255432 0
|
||||
600 0.98490603 3969 -0.00036594295 -1.0289091 -0.053852164 0.17457127 7475 84 84 0 0 12996 2994 1.0362491 0
|
||||
700 1.1128816 3969 0.00061003578 -1.0119799 0.089772865 0.44497962 7680 97 97 0 0 12996 3017 1.0076201 0
|
||||
800 0.96861977 3969 -0.00069285411 -1.060894 -0.10196041 0.3497781 7534 74 74 0 0 12996 3008 1.0271614 0
|
||||
900 1.0407967 3969 0.00047726289 -0.9601547 0.070234006 0.70144271 7521 97 97 0 0 12996 2988 1.0115957 0
|
||||
1000 1.0543264 3969 7.8805118e-05 -1.0321862 0.011596961 0.41617549 7499 82 82 0 0 12996 3022 1.0039293 0
|
||||
1100 0.79276143 3969 -0.0014999076 -1.0055602 -0.22072641 0.38874703 7333 100 100 0 0 12996 3013 1.0389616 0
|
||||
1200 1.084432 3969 0.00068593846 -0.97264494 0.1009427 0.60176004 7348 81 81 0 0 12996 2999 1.0009925 0
|
||||
1300 1.0487612 3969 0.00032122262 -0.9910025 0.047271121 0.49732554 7551 94 94 0 0 12996 2988 1.0221747 0
|
||||
1400 1.0098443 3969 4.0826801e-05 -0.99373776 0.006008072 0.51403259 7619 89 89 0 0 12996 3007 1.0344942 0
|
||||
1500 1.218401 3969 0.00097129173 -1.0632817 0.14293529 0.38730792 7414 87 87 0 0 12996 3015 1.0519305 0
|
||||
1600 1.1501145 3969 0.00047446251 -1.0687914 0.069821903 0.35607234 7383 80 80 0 0 12996 3014 1.0203142 0
|
||||
1700 0.94258444 3969 -0.0007994931 -1.050812 -0.1176534 0.40572317 7597 92 92 0 0 12996 3002 1.0469204 0
|
||||
1800 1.1205745 3969 0.00014712615 -1.0877177 0.021651085 0.37897578 7585 82 82 0 0 12996 2991 1.0389588 0
|
||||
1900 0.95430392 3969 -0.0010155747 -1.0942129 -0.14945198 0.24556839 7703 85 85 0 0 12996 3001 1.0246638 0
|
||||
2000 0.92246887 3969 -0.0011696335 -1.0853675 -0.17212327 0.23953568 7636 100 100 0 0 12996 3022 1.0204788 0
|
||||
2100 0.91529221 3969 -0.0012601691 -1.0915858 -0.18544648 0.22735286 7481 80 80 0 0 12996 3026 1.0280942 0
|
||||
2200 0.89505853 3969 -0.00064151149 -0.98051277 -0.094404831 0.51723842 7418 87 87 0 0 12996 3000 1.027661 0
|
||||
2300 0.98485557 3969 -0.00075152689 -1.0856017 -0.1105947 0.24927644 7590 80 80 0 0 12996 2999 1.0258603 0
|
||||
2400 0.91841201 3969 -0.0010505855 -1.0638321 -0.15460417 0.23326098 7587 103 103 0 0 12996 3001 1.0282876 0
|
||||
2500 1.0358998 3969 6.5299645e-05 -1.0159313 0.0096094958 0.34899097 7452 93 93 0 0 12996 2975 1.0426326 0
|
||||
2600 0.94743566 3969 -0.00053875484 -1.0172445 -0.079283162 0.22735975 7560 66 66 0 0 12996 2996 1.0211493 0
|
||||
2700 0.87106832 3969 -0.0010996524 -1.0241825 -0.16182485 0.25604039 7329 83 83 0 0 12996 3005 1.0305366 0
|
||||
2800 1.0803159 3969 0.00030634738 -1.0244307 0.045082081 0.45643311 7418 108 108 0 0 12996 3023 1.0340188 0
|
||||
2900 1.1283591 3969 0.00084010869 -0.99344512 0.12363039 0.83746145 7308 91 91 0 0 12996 2981 1.0189882 0
|
||||
3000 1.1876657 3969 0.0016273526 -0.93630787 0.23948121 0.97168782 7453 87 87 0 0 12996 2979 1.0166656 0
|
||||
3100 1.0004566 3969 -0.00032761995 -1.0386645 -0.048212552 0.61341839 7470 87 87 0 0 12996 3031 1.017823 0
|
||||
3200 1.2257669 3969 0.00099290366 -1.0673936 0.1461157 0.61730027 7545 86 86 0 1 12996 2963 1.0419479 0
|
||||
3300 1.0483473 3969 -0.00031074739 -1.0835934 -0.045729586 0.52991291 7442 84 84 0 0 12996 3010 1.015561 0
|
||||
3400 1.1060909 3969 0.00030818848 -1.049677 0.045353017 0.7068218 7459 87 87 0 0 12996 3002 1.0231151 0
|
||||
3500 1.0538669 3969 -0.00036380882 -1.0968664 -0.053538106 0.45965228 7648 81 81 0 0 12996 3020 1.0228882 0
|
||||
3600 0.9403379 3969 -0.00095052032 -1.0708131 -0.13987857 0.29232958 7731 104 104 0 0 12996 3015 1.0308016 0
|
||||
3700 0.87576431 3969 -0.0013620431 -1.0674449 -0.20043826 0.20807819 7570 93 93 0 0 12996 2999 1.027521 0
|
||||
3800 1.0214205 3969 -0.00025908571 -1.0493333 -0.038127053 0.35110253 7480 95 95 0 0 12996 3023 1.0189546 0
|
||||
3900 1.0399628 3969 -0.0004657163 -1.098098 -0.068534811 0.14477785 7597 84 84 0 0 12996 3001 1.0391639 0
|
||||
4000 0.96223871 3969 -0.00087553027 -1.0814594 -0.12884303 0.32672058 7506 91 91 0 0 12996 3026 1.0273983 0
|
||||
4100 0.9978966 3969 -0.00014719261 -1.0095785 -0.021660865 0.54900472 7553 89 89 0 0 12996 3008 1.0214976 0
|
||||
4200 0.99324797 3969 -0.00014342613 -1.0044221 -0.02110659 0.5121817 7423 77 77 0 0 12996 3008 1.0621727 0
|
||||
4300 0.90689211 3969 -0.00089523015 -1.0295653 -0.13174207 0.41794731 7614 77 77 0 0 12996 3009 1.0361369 0
|
||||
4400 0.94201541 3969 -0.00126231 -1.1183568 -0.18576154 0.16778284 7600 91 91 0 0 12996 3004 1.035561 0
|
||||
4500 0.97003803 3969 -0.00090250856 -1.0931508 -0.13281316 0.37787471 7505 96 96 0 0 12996 2998 1.0335568 0
|
||||
4600 0.96052354 3969 -0.00093721969 -1.0888396 -0.13792125 0.48917838 7532 72 72 0 0 12996 2999 1.0124728 0
|
||||
4700 0.95086208 3969 -0.00076105324 -1.0533501 -0.11199659 0.60704145 7429 104 104 0 0 12996 2988 1.0095829 0
|
||||
4800 0.94826516 3969 -0.0010878926 -1.0988768 -0.16009427 0.50867751 7351 93 93 0 0 12996 2968 1.0212405 0
|
||||
4900 1.0540371 3969 -4.230244e-06 -1.0441192 -0.00062252271 0.6999864 7454 91 91 0 0 12996 2998 1.0019459 0
|
||||
5000 0.94814157 3969 -0.0007896491 -1.0548649 -0.11620476 0.61244147 7362 76 76 0 0 12996 2976 1.0250728 0
|
||||
Loop time of 5.65139 on 1 procs for 5000 steps with 14716 atoms
|
||||
|
||||
Pair time (%) = 0.0861783 (1.5249)
|
||||
Neigh time (%) = 0.310817 (5.49982)
|
||||
Comm time (%) = 0.0628221 (1.11162)
|
||||
Outpt time (%) = 0.457241 (8.09077)
|
||||
Other time (%) = 4.73433 (83.7729)
|
||||
|
||||
Nlocal: 14716 ave 14716 max 14716 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 87 ave 87 max 87 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 480 ave 480 max 480 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 480
|
||||
Ave neighs/atom = 0.0326176
|
||||
Neighbor list builds = 250
|
||||
Dangerous builds = 0
|
||||
|
|
@ -1,220 +0,0 @@
|
|||
LAMMPS (1 Oct 2010)
|
||||
# 2d SRD test: big + small particles
|
||||
|
||||
units lj
|
||||
atom_style colloid
|
||||
atom_modify first big
|
||||
dimension 2
|
||||
|
||||
# create big particles with sigma 1.0
|
||||
|
||||
lattice sq 0.4
|
||||
Lattice spacing in x,y,z = 1.58114 1.58114 1.58114
|
||||
region box block 0 10 0 10 -0.5 0.5
|
||||
create_box 2 box
|
||||
Created orthogonal box = (0 0 -0.790569) to (15.8114 15.8114 0.790569)
|
||||
2 by 2 by 1 processor grid
|
||||
create_atoms 1 region box
|
||||
Created 100 atoms
|
||||
mass 1 1.0
|
||||
mass 2 0.01
|
||||
|
||||
shape 1 1.0 1.0 1.0
|
||||
shape 2 0.0 0.0 0.0
|
||||
|
||||
group big type 1
|
||||
100 atoms in group big
|
||||
velocity big create 1.44 87287 loop geom
|
||||
|
||||
# equilibrate big particles
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff 1 1 1.0 1.0
|
||||
pair_coeff 2 2 0.0 1.0 0.0
|
||||
pair_coeff 1 2 0.0 1.0 0.0
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 0 every 1 check yes
|
||||
|
||||
fix 1 big nve
|
||||
fix 2 all enforce2d
|
||||
|
||||
run 1000
|
||||
Memory usage per processor = 2.12925 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 1.44 -0.54272 0 0.88288 -0.041088
|
||||
1000 1.8791467 -0.97185784 0 0.8884974 0.61487657
|
||||
Loop time of 0.032092 on 4 procs for 1000 steps with 100 atoms
|
||||
|
||||
Pair time (%) = 0.00402153 (12.5312)
|
||||
Neigh time (%) = 0.000997305 (3.10764)
|
||||
Comm time (%) = 0.0206033 (64.2007)
|
||||
Outpt time (%) = 8.10027e-05 (0.252408)
|
||||
Other time (%) = 0.0063889 (19.9081)
|
||||
|
||||
Nlocal: 25 ave 26 max 23 min
|
||||
Histogram: 1 0 0 0 0 0 1 0 0 2
|
||||
Nghost: 47 ave 48 max 46 min
|
||||
Histogram: 1 0 0 0 0 2 0 0 0 1
|
||||
Neighs: 114.75 ave 124 max 100 min
|
||||
Histogram: 1 0 0 0 0 1 0 0 0 2
|
||||
|
||||
Total # of neighbors = 459
|
||||
Ave neighs/atom = 4.59
|
||||
Neighbor list builds = 129
|
||||
Dangerous builds = 0
|
||||
|
||||
unfix 1
|
||||
unfix 2
|
||||
|
||||
# add small particles as hi density lattice
|
||||
|
||||
lattice sq 0.4
|
||||
Lattice spacing in x,y,z = 1.58114 1.58114 1.58114
|
||||
region plane block 0 10 0 10 -0.001 0.001
|
||||
lattice sq 85.0
|
||||
Lattice spacing in x,y,z = 0.108465 0.108465 0.108465
|
||||
create_atoms 2 region plane
|
||||
Created 21316 atoms
|
||||
|
||||
group small type 2
|
||||
21316 atoms in group small
|
||||
|
||||
velocity small create 1.0 593849 loop geom
|
||||
|
||||
# delete overlaps
|
||||
# must set 1-2 cutoff to non-zero value
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff 1 1 1.0 1.0
|
||||
pair_coeff 2 2 0.0 1.0 0.0
|
||||
pair_coeff 1 2 0.0 1.0 0.5
|
||||
|
||||
delete_atoms overlap 0.5 small big
|
||||
Deleted 6700 atoms, new total = 14716
|
||||
|
||||
# SRD run
|
||||
|
||||
reset_timestep 0
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 0 every 1 check yes
|
||||
|
||||
communicate multi group big vel yes
|
||||
neigh_modify include big
|
||||
|
||||
# no pairwise interactions with small particles
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff 1 1 1.0 1.0
|
||||
pair_coeff 2 2 0.0 1.0 0.0
|
||||
pair_coeff 1 2 0.0 1.0 0.0
|
||||
|
||||
# use fix SRD to push small particles out from inside big ones
|
||||
|
||||
timestep 0.001
|
||||
|
||||
fix 1 big nve
|
||||
fix 2 small srd 20 big 1.0 0.25 49894 radius 0.88 search 0.2 collision slip
|
||||
fix 3 all enforce2d
|
||||
|
||||
# diagnostics
|
||||
|
||||
compute tbig big temp
|
||||
variable pebig equal pe*atoms/count(big)
|
||||
variable ebig equal etotal*atoms/count(big)
|
||||
thermo_style custom step temp f_2[7] etotal v_pebig v_ebig press f_2[1] f_2[2] f_2[3] f_2[4] f_2[5] f_2[6] f_2[8] f_2[9] f_2[10]
|
||||
|
||||
thermo_modify temp tbig
|
||||
WARNING: Temperature for thermo pressure is not for group all
|
||||
thermo 100
|
||||
dump 1 all atom 250 dump.srd.mixture
|
||||
|
||||
run 5000
|
||||
SRD info:
|
||||
SRD/big particles = 14616 100
|
||||
big particle diameter max/min = 0.88 0.88
|
||||
SRD temperature & lamda = 1 0.2
|
||||
SRD max distance & max velocity = 0.8 40
|
||||
SRD grid counts: 63 63 1
|
||||
SRD grid size: request, actual (xyz) = 0.25, 0.250974 0.250974 1.58114
|
||||
SRD per actual grid cell = 4.86648
|
||||
SRD viscosity = 0.463448
|
||||
big/SRD mass density ratio = 2.12808
|
||||
WARNING: Fix srd grid size > 1/4 of big particle diameter
|
||||
# of rescaled SRD velocities = 0
|
||||
ave/max small velocity = 13.2944 24.262
|
||||
ave/max big velocity = 1.69284 5.10989
|
||||
Memory usage per processor = 4.74632 Mbytes
|
||||
Step Temp 2[7] TotEng pebig ebig Press 2[1] 2[2] 2[3] 2[4] 2[5] 2[6] 2[8] 2[9] 2[10]
|
||||
0 1.8791467 0 0.0060376284 -0.97185784 0.8884974 0.61487657 0 0 0 0 0 0 0 0 0
|
||||
100 1.3582446 3969 0.0026789295 -0.95043087 0.39423126 0.73581726 7479 87 87 0 0 22500 2999 1.0285157 0
|
||||
200 1.2572907 3969 0.0019616669 -0.95603884 0.28867891 0.62749376 7394 98 98 0 0 22500 2994 1.0253343 0
|
||||
300 1.12798 3969 0.00057755533 -1.0317072 0.084993042 0.30262448 7311 88 88 0 0 22500 2997 1.022263 0
|
||||
400 1.1466105 3969 0.00088785773 -1.0044873 0.13065714 0.40537124 7467 82 82 0 0 22500 2993 1.0139003 0
|
||||
500 1.0151043 3969 -0.00021014381 -1.0358781 -0.030924763 0.19673928 7587 81 81 0 0 22500 2994 1.0145019 0
|
||||
600 0.99210691 3969 -0.0002577968 -1.0201232 -0.037937377 0.2625174 7449 92 92 0 0 22500 2968 0.98574736 0
|
||||
700 0.92572874 3969 -0.00067753277 -1.0161772 -0.099705722 0.19520999 7537 78 78 0 0 22500 2998 1.0064032 0
|
||||
800 0.94627244 3969 -0.0003639106 -0.9903628 -0.053553084 0.22241336 7602 79 79 0 1 22500 3010 1.0134331 0
|
||||
900 0.92523394 3969 -0.00080502966 -1.0344498 -0.11846816 0.18846804 7576 72 72 0 1 22500 3015 1.0136704 0
|
||||
1000 1.0322972 3969 -0.00037569219 -1.0772611 -0.055286863 0.13263626 7601 88 88 0 0 22500 3000 1.0224061 0
|
||||
1100 0.9726161 3969 -0.00041776377 -1.0243681 -0.061478117 0.3120931 7425 87 87 0 0 22500 2991 1.0216981 0
|
||||
1200 0.9785542 3969 -0.00036217362 -1.0220661 -0.053297471 0.37956001 7634 94 94 0 0 22500 3022 1.0055215 0
|
||||
1300 1.102684 3969 0.00056306573 -1.0087964 0.082860753 0.50039902 7380 94 94 0 0 22500 3011 1.0298198 0
|
||||
1400 1.2416072 3969 0.0016380507 -0.98813558 0.24105553 0.6709785 7532 95 95 0 0 22500 3005 1.0272106 0
|
||||
1500 1.1009579 3969 0.00041059416 -1.0295252 0.060423037 0.4271012 7443 86 86 0 0 22500 2990 1.0322439 0
|
||||
1600 0.97932726 3969 -0.00044406974 -1.0348833 -0.065349303 0.23710215 7541 85 85 0 0 22500 3005 1.0504545 0
|
||||
1700 1.07156 3969 0.0003309407 -1.0121432 0.048701233 0.32615222 7660 90 90 0 1 22500 3010 1.0192163 0
|
||||
1800 0.94379054 3969 -0.00060529206 -1.0234274 -0.08907478 0.28437994 7706 92 92 0 0 22500 2983 1.0197247 0
|
||||
1900 1.1935542 3969 0.001087796 -1.0215386 0.16008006 0.32082985 7633 102 102 0 0 22500 3026 1.0227294 0
|
||||
2000 1.0794535 3969 0.00017035747 -1.0435892 0.025069805 0.12933714 7547 76 76 0 0 22500 3028 1.0339312 0
|
||||
2100 1.11728 3969 0.001197717 -0.92985122 0.17625603 0.4877601 7424 88 88 0 0 22500 2986 1.0268223 0
|
||||
2200 1.022726 3969 -0.00017383526 -1.0380804 -0.025581597 0.18522494 7414 92 92 0 0 22500 3004 1.0254694 0
|
||||
2300 1.2289681 3969 0.0014918151 -0.99714295 0.21953551 0.56571933 7669 90 90 0 0 22500 3008 1.0265701 0
|
||||
2400 1.0261081 3969 0.00016550325 -0.99149158 0.024355459 0.53332928 7499 83 83 0 0 22500 3019 1.0160353 0
|
||||
2500 1.0155015 3969 -0.00056230464 -1.0880952 -0.082748751 0.22398562 7712 79 79 0 0 22500 3017 1.03801 0
|
||||
2600 0.8756954 3969 -0.0014956069 -1.087032 -0.22009351 0.10400097 7542 85 85 0 0 22500 2985 1.024091 0
|
||||
2700 0.97964461 3969 -0.00075911535 -1.0815596 -0.11171141 0.27927544 7449 86 86 0 0 22500 2993 1.0166909 0
|
||||
2800 0.97102332 3969 -0.00081115436 -1.0806826 -0.11936948 0.36647698 7662 85 85 0 0 22500 3014 1.0148134 0
|
||||
2900 1.1405082 3969 0.00078035444 -1.0142661 0.11483696 0.73653576 7451 82 82 0 0 22500 3007 1.0296379 0
|
||||
3000 1.0460256 3969 -0.00031837206 -1.082417 -0.046851633 0.25310003 7494 83 83 0 0 22500 3013 1.043192 0
|
||||
3100 1.128752 3969 0.00043203186 -1.0538867 0.063577808 0.37101933 7458 89 89 0 1 22500 2981 1.0082866 0
|
||||
3200 1.0546223 3969 0.00023156986 -1.0099982 0.034077821 0.66191884 7451 92 92 0 0 22500 2988 1.0254862 0
|
||||
3300 1.0859707 3969 -5.4375056e-05 -1.0831128 -0.0080018333 0.3552947 7441 74 74 0 0 22500 2978 1.0252244 0
|
||||
3400 0.90831095 3969 -0.0011506108 -1.0685517 -0.16932389 0.26027658 7478 76 76 0 0 22500 2997 1.0306308 0
|
||||
3500 1.0971397 3969 0.00047675241 -1.0160094 0.070158884 0.39394719 7510 87 87 0 0 22500 2999 1.0303505 0
|
||||
3600 1.0758592 3969 5.1451605e-05 -1.057529 0.0075716182 0.23217468 7505 98 98 0 0 22500 3022 1.0133265 0
|
||||
3700 0.99184036 3969 -0.00051911023 -1.0583142 -0.076392262 0.2659259 7566 104 104 0 0 22500 3006 1.0284719 0
|
||||
3800 0.86950687 3969 -0.0014525295 -1.074566 -0.21375425 0.27380224 7552 80 80 0 0 22500 3013 1.0351337 0
|
||||
3900 0.86286132 3969 -0.0010595017 -1.010149 -0.15591627 0.56043933 7547 104 104 0 0 22500 2992 1.0313609 0
|
||||
4000 0.76083626 3969 -0.0014009914 -0.9593978 -0.2061699 0.64813923 7448 101 101 0 0 22500 3032 1.0109258 0
|
||||
4100 1.0071575 3969 -0.00018734554 -1.0246557 -0.027569769 0.55964495 7489 76 76 0 0 22500 3016 1.0175384 0
|
||||
4200 0.88374612 3969 -0.0010981928 -1.0365187 -0.16161005 0.41352036 7481 92 92 0 0 22500 2995 1.0123735 0
|
||||
4300 0.98819505 3969 -0.00066821798 -1.0766481 -0.098334958 0.41489158 7557 79 79 0 0 22500 2998 1.0400745 0
|
||||
4400 1.1772685 3969 0.0010725317 -1.007662 0.15783376 0.7912903 7522 76 76 0 0 22500 2991 1.0176624 0
|
||||
4500 1.0836741 3969 0.00021867511 -1.0406572 0.032180229 0.58489302 7800 93 93 0 0 22500 2997 1.0023484 0
|
||||
4600 1.0334731 3969 -0.00015378918 -1.04577 -0.022631616 0.53872329 7542 94 94 0 0 22500 2996 0.98823241 0
|
||||
4700 1.2126127 3969 0.0011423373 -1.0323802 0.16810636 0.49583696 7387 81 81 0 0 22500 3001 1.0425378 0
|
||||
4800 1.1593219 3969 0.0010239969 -0.99703726 0.15069139 0.37192735 7374 80 80 0 1 22500 2988 1.0278368 0
|
||||
4900 0.87223689 3969 -0.00099601272 -1.0100878 -0.14657323 0.11585542 7448 89 89 0 0 22500 3000 1.0267238 0
|
||||
5000 0.87426493 3969 -0.0010817587 -1.0247139 -0.15919161 0.15322481 7587 100 100 0 0 22500 2988 1.0030228 0
|
||||
Loop time of 1.93728 on 4 procs for 5000 steps with 14716 atoms
|
||||
|
||||
Pair time (%) = 0.0232192 (1.19854)
|
||||
Neigh time (%) = 0.0877846 (4.53133)
|
||||
Comm time (%) = 0.182241 (9.40704)
|
||||
Outpt time (%) = 0.381904 (19.7134)
|
||||
Other time (%) = 1.26213 (65.1497)
|
||||
|
||||
Nlocal: 3679 ave 3872 max 3379 min
|
||||
Histogram: 1 0 0 0 0 0 1 1 0 1
|
||||
Nghost: 48.25 ave 51 max 45 min
|
||||
Histogram: 1 0 0 0 0 1 1 0 0 1
|
||||
Neighs: 118 ave 167 max 87 min
|
||||
Histogram: 1 1 0 0 1 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 472
|
||||
Ave neighs/atom = 0.0320739
|
||||
Neighbor list builds = 250
|
||||
Dangerous builds = 0
|
||||
|
|
@ -1,138 +0,0 @@
|
|||
LAMMPS (1 Oct 2010)
|
||||
# 2d SRD only test
|
||||
|
||||
units lj
|
||||
atom_style atomic
|
||||
atom_modify first empty
|
||||
dimension 2
|
||||
|
||||
# create box with big lattice
|
||||
|
||||
lattice sq 0.4
|
||||
Lattice spacing in x,y,z = 1.58114 1.58114 1.58114
|
||||
region box block 0 10 0 10 -0.5 0.5
|
||||
create_box 1 box
|
||||
Created orthogonal box = (0 0 -0.790569) to (15.8114 15.8114 0.790569)
|
||||
1 by 1 by 1 processor grid
|
||||
|
||||
# add SRD particles as hi density lattice
|
||||
|
||||
lattice sq 0.4
|
||||
Lattice spacing in x,y,z = 1.58114 1.58114 1.58114
|
||||
region plane block 0 10 0 10 -0.001 0.001
|
||||
lattice sq 85.0
|
||||
Lattice spacing in x,y,z = 0.108465 0.108465 0.108465
|
||||
create_atoms 1 region plane
|
||||
Created 21316 atoms
|
||||
|
||||
group empty type 2
|
||||
0 atoms in group empty
|
||||
|
||||
mass 1 0.01
|
||||
velocity all create 1.0 593849 loop geom
|
||||
|
||||
# settings - need dummy empty group to enable no communication
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 1 every 1 check no
|
||||
|
||||
communicate single group empty
|
||||
|
||||
# timestep is big and SRD frequency is 1
|
||||
|
||||
timestep 0.02
|
||||
|
||||
fix 1 all srd 1 NULL 1.0 0.25 49894 collision slip
|
||||
fix 2 all enforce2d
|
||||
|
||||
# diagnostics
|
||||
|
||||
thermo_style custom step temp f_1[7] etotal press f_1[3] f_1[4] f_1[6]
|
||||
thermo 100
|
||||
dump 1 all atom 250 dump.srd.pure
|
||||
|
||||
run 5000
|
||||
SRD info:
|
||||
SRD/big particles = 21316 0
|
||||
big particle diameter max/min = 0 1e+20
|
||||
SRD temperature & lamda = 1 0.2
|
||||
SRD max distance & max velocity = 0.8 40
|
||||
SRD grid counts: 63 63 1
|
||||
SRD grid size: request, actual (xyz) = 0.25, 0.250974 0.250974 1.58114
|
||||
SRD per actual grid cell = 5.37062
|
||||
SRD viscosity = 0.439647
|
||||
big/SRD mass density ratio = 0
|
||||
# of rescaled SRD velocities = 0
|
||||
ave/max all velocity = 13.2735 24.2873
|
||||
Memory usage per processor = 4.2049 Mbytes
|
||||
Step Temp 1[7] TotEng Press 1[3] 1[4] 1[6]
|
||||
0 1 0 0.99995309 85.26 0 0 0
|
||||
100 1 3969 0.99995309 85.26 0 0 0
|
||||
200 1 3969 0.99995309 85.26 0 0 0
|
||||
300 1 3969 0.99995309 85.26 0 0 0
|
||||
400 1 3969 0.99995309 85.26 0 0 0
|
||||
500 1 3969 0.99995309 85.26 0 0 0
|
||||
600 1 3969 0.99995309 85.26 0 0 0
|
||||
700 1 3969 0.99995309 85.26 0 0 0
|
||||
800 1 3969 0.99995309 85.26 0 0 0
|
||||
900 1 3969 0.99995309 85.26 0 0 0
|
||||
1000 1 3969 0.99995309 85.26 0 0 0
|
||||
1100 1 3969 0.99995309 85.26 0 0 0
|
||||
1200 1 3969 0.99995309 85.26 0 0 0
|
||||
1300 1 3969 0.99995309 85.26 0 0 0
|
||||
1400 1 3969 0.99995309 85.26 0 0 0
|
||||
1500 1 3969 0.99995309 85.26 0 0 0
|
||||
1600 1 3969 0.99995309 85.26 0 0 0
|
||||
1700 1 3969 0.99995309 85.26 0 0 0
|
||||
1800 1 3969 0.99995309 85.26 0 0 0
|
||||
1900 1 3969 0.99995309 85.26 0 0 0
|
||||
2000 1 3969 0.99995309 85.26 0 0 0
|
||||
2100 1 3969 0.99995309 85.26 0 0 0
|
||||
2200 1 3969 0.99995309 85.26 0 0 0
|
||||
2300 1 3969 0.99995309 85.26 0 0 0
|
||||
2400 1 3969 0.99995309 85.26 0 0 0
|
||||
2500 1 3969 0.99995309 85.26 0 0 0
|
||||
2600 1 3969 0.99995309 85.26 0 0 0
|
||||
2700 1 3969 0.99995309 85.26 0 0 0
|
||||
2800 1 3969 0.99995309 85.26 0 0 0
|
||||
2900 1 3969 0.99995309 85.26 0 0 0
|
||||
3000 1 3969 0.99995309 85.26 0 0 0
|
||||
3100 1 3969 0.99995309 85.26 0 0 0
|
||||
3200 1 3969 0.99995309 85.26 0 0 0
|
||||
3300 1 3969 0.99995309 85.26 0 0 0
|
||||
3400 1 3969 0.99995309 85.26 0 0 0
|
||||
3500 1 3969 0.99995309 85.26 0 0 0
|
||||
3600 1 3969 0.99995309 85.26 0 0 0
|
||||
3700 1 3969 0.99995309 85.26 0 0 0
|
||||
3800 1 3969 0.99995309 85.26 0 0 0
|
||||
3900 1 3969 0.99995309 85.26 0 0 0
|
||||
4000 1 3969 0.99995309 85.26 0 0 0
|
||||
4100 1 3969 0.99995309 85.26 0 0 0
|
||||
4200 1 3969 0.99995309 85.26 0 0 0
|
||||
4300 1 3969 0.99995309 85.26 0 0 0
|
||||
4400 1 3969 0.99995309 85.26 0 0 0
|
||||
4500 1 3969 0.99995309 85.26 0 0 0
|
||||
4600 1 3969 0.99995309 85.26 0 0 0
|
||||
4700 1 3969 0.99995309 85.26 0 0 0
|
||||
4800 1 3969 0.99995309 85.26 0 0 0
|
||||
4900 1 3969 0.99995309 85.26 0 0 0
|
||||
5000 1 3969 0.99995309 85.26 0 0 0
|
||||
Loop time of 10.4217 on 1 procs for 5000 steps with 21316 atoms
|
||||
|
||||
Pair time (%) = 0 (0)
|
||||
Neigh time (%) = 5.80617 (55.7125)
|
||||
Comm time (%) = 0.917962 (8.80821)
|
||||
Outpt time (%) = 0.66245 (6.35647)
|
||||
Other time (%) = 3.03508 (29.1228)
|
||||
|
||||
Nlocal: 21316 ave 21316 max 21316 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 0 ave 0 max 0 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 0 ave 0 max 0 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 0
|
||||
Ave neighs/atom = 0
|
||||
Neighbor list builds = 5000
|
||||
Dangerous builds = 0
|
|
@ -1,138 +0,0 @@
|
|||
LAMMPS (1 Oct 2010)
|
||||
# 2d SRD only test
|
||||
|
||||
units lj
|
||||
atom_style atomic
|
||||
atom_modify first empty
|
||||
dimension 2
|
||||
|
||||
# create box with big lattice
|
||||
|
||||
lattice sq 0.4
|
||||
Lattice spacing in x,y,z = 1.58114 1.58114 1.58114
|
||||
region box block 0 10 0 10 -0.5 0.5
|
||||
create_box 1 box
|
||||
Created orthogonal box = (0 0 -0.790569) to (15.8114 15.8114 0.790569)
|
||||
2 by 2 by 1 processor grid
|
||||
|
||||
# add SRD particles as hi density lattice
|
||||
|
||||
lattice sq 0.4
|
||||
Lattice spacing in x,y,z = 1.58114 1.58114 1.58114
|
||||
region plane block 0 10 0 10 -0.001 0.001
|
||||
lattice sq 85.0
|
||||
Lattice spacing in x,y,z = 0.108465 0.108465 0.108465
|
||||
create_atoms 1 region plane
|
||||
Created 21316 atoms
|
||||
|
||||
group empty type 2
|
||||
0 atoms in group empty
|
||||
|
||||
mass 1 0.01
|
||||
velocity all create 1.0 593849 loop geom
|
||||
|
||||
# settings - need dummy empty group to enable no communication
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 1 every 1 check no
|
||||
|
||||
communicate single group empty
|
||||
|
||||
# timestep is big and SRD frequency is 1
|
||||
|
||||
timestep 0.02
|
||||
|
||||
fix 1 all srd 1 NULL 1.0 0.25 49894 collision slip
|
||||
fix 2 all enforce2d
|
||||
|
||||
# diagnostics
|
||||
|
||||
thermo_style custom step temp f_1[7] etotal press f_1[3] f_1[4] f_1[6]
|
||||
thermo 100
|
||||
dump 1 all atom 250 dump.srd.pure
|
||||
|
||||
run 5000
|
||||
SRD info:
|
||||
SRD/big particles = 21316 0
|
||||
big particle diameter max/min = 0 1e+20
|
||||
SRD temperature & lamda = 1 0.2
|
||||
SRD max distance & max velocity = 0.8 40
|
||||
SRD grid counts: 63 63 1
|
||||
SRD grid size: request, actual (xyz) = 0.25, 0.250974 0.250974 1.58114
|
||||
SRD per actual grid cell = 5.37062
|
||||
SRD viscosity = 0.439647
|
||||
big/SRD mass density ratio = 0
|
||||
# of rescaled SRD velocities = 0
|
||||
ave/max all velocity = 13.2735 24.2873
|
||||
Memory usage per processor = 1.31651 Mbytes
|
||||
Step Temp 1[7] TotEng Press 1[3] 1[4] 1[6]
|
||||
0 1 0 0.99995309 85.26 0 0 0
|
||||
100 1 3969 0.99995309 85.26 0 0 0
|
||||
200 1 3969 0.99995309 85.26 0 0 0
|
||||
300 1 3969 0.99995309 85.26 0 0 0
|
||||
400 1 3969 0.99995309 85.26 0 0 0
|
||||
500 1 3969 0.99995309 85.26 0 0 0
|
||||
600 1 3969 0.99995309 85.26 0 0 0
|
||||
700 1 3969 0.99995309 85.26 0 0 0
|
||||
800 1 3969 0.99995309 85.26 0 0 0
|
||||
900 1 3969 0.99995309 85.26 0 0 0
|
||||
1000 1 3969 0.99995309 85.26 0 0 0
|
||||
1100 1 3969 0.99995309 85.26 0 0 0
|
||||
1200 1 3969 0.99995309 85.26 0 0 0
|
||||
1300 1 3969 0.99995309 85.26 0 0 0
|
||||
1400 1 3969 0.99995309 85.26 0 0 0
|
||||
1500 1 3969 0.99995309 85.26 0 0 0
|
||||
1600 1 3969 0.99995309 85.26 0 0 0
|
||||
1700 1 3969 0.99995309 85.26 0 0 0
|
||||
1800 1 3969 0.99995309 85.26 0 0 0
|
||||
1900 1 3969 0.99995309 85.26 0 0 0
|
||||
2000 1 3969 0.99995309 85.26 0 0 0
|
||||
2100 1 3969 0.99995309 85.26 0 0 0
|
||||
2200 1 3969 0.99995309 85.26 0 0 0
|
||||
2300 1 3969 0.99995309 85.26 0 0 0
|
||||
2400 1 3969 0.99995309 85.26 0 0 0
|
||||
2500 1 3969 0.99995309 85.26 0 0 0
|
||||
2600 1 3969 0.99995309 85.26 0 0 0
|
||||
2700 1 3969 0.99995309 85.26 0 0 0
|
||||
2800 1 3969 0.99995309 85.26 0 0 0
|
||||
2900 1 3969 0.99995309 85.26 0 0 0
|
||||
3000 1 3969 0.99995309 85.26 0 0 0
|
||||
3100 1 3969 0.99995309 85.26 0 0 0
|
||||
3200 1 3969 0.99995309 85.26 0 0 0
|
||||
3300 1 3969 0.99995309 85.26 0 0 0
|
||||
3400 1 3969 0.99995309 85.26 0 0 0
|
||||
3500 1 3969 0.99995309 85.26 0 0 0
|
||||
3600 1 3969 0.99995309 85.26 0 0 0
|
||||
3700 1 3969 0.99995309 85.26 0 0 0
|
||||
3800 1 3969 0.99995309 85.26 0 0 0
|
||||
3900 1 3969 0.99995309 85.26 0 0 0
|
||||
4000 1 3969 0.99995309 85.26 0 0 0
|
||||
4100 1 3969 0.99995309 85.26 0 0 0
|
||||
4200 1 3969 0.99995309 85.26 0 0 0
|
||||
4300 1 3969 0.99995309 85.26 0 0 0
|
||||
4400 1 3969 0.99995309 85.26 0 0 0
|
||||
4500 1 3969 0.99995309 85.26 0 0 0
|
||||
4600 1 3969 0.99995309 85.26 0 0 0
|
||||
4700 1 3969 0.99995309 85.26 0 0 0
|
||||
4800 1 3969 0.99995309 85.26 0 0 0
|
||||
4900 1 3969 0.99995309 85.26 0 0 0
|
||||
5000 1 3969 0.99995309 85.26 0 0 0
|
||||
Loop time of 3.48791 on 4 procs for 5000 steps with 21316 atoms
|
||||
|
||||
Pair time (%) = 0 (0)
|
||||
Neigh time (%) = 1.4364 (41.1823)
|
||||
Comm time (%) = 0.740496 (21.2303)
|
||||
Outpt time (%) = 0.541988 (15.5391)
|
||||
Other time (%) = 0.769027 (22.0483)
|
||||
|
||||
Nlocal: 5329 ave 5381 max 5260 min
|
||||
Histogram: 1 0 0 0 1 0 0 0 1 1
|
||||
Nghost: 0 ave 0 max 0 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 0 ave 0 max 0 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 0
|
||||
Ave neighs/atom = 0
|
||||
Neighbor list builds = 5000
|
||||
Dangerous builds = 0
|
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
|
@ -1,10 +0,0 @@
|
|||
LAMMPS (8 Jan 2011)
|
||||
Running on 3 partitions of processors
|
||||
Step CPU Clock Event
|
||||
1000 0.000 0.000 0
|
||||
1550 13.834 1251.448 1
|
||||
1650 18.730 1478.980 2
|
||||
1850 25.227 1934.033 3
|
||||
1950 30.512 2161.574 4
|
||||
2250 41.403 2844.185 5
|
||||
Loop time of 47.5346 on 3 procs for 2000 steps with 0 atoms
|
File diff suppressed because it is too large
Load Diff
|
@ -1,487 +0,0 @@
|
|||
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
|
||||
1150 11.6554 6.62337 0.377272 0.761559 11.8694 5.1085 2.15591 2.72809 0 -2213.28 0.5 -2208.17 1 -2210.33
|
||||
1170 11.6512 6.62037 0.377248 0.761453 11.8653 5.10773 2.15515 2.72809 0 -2213.28 0.5 -2208.17 1 -2210.33
|
||||
1190 11.5433 6.54347 0.376636 0.758709 11.7601 5.08807 2.13555 2.7281 0 -2213.28 0.499996 -2208.19 1 -2210.33
|
||||
1210 9.72273 5.2217 0.36548 0.70781 9.99449 4.75847 1.8071 2.72903 0 -2213.28 0.499949 -2208.52 1 -2210.33
|
||||
1230 4.03625 1.89401 0.285681 0.33788 4.64048 3.01397 0.0693848 2.84058 0 -2213.29 0.503837 -2210.27 1 -2210.34
|
||||
1250 2.91187 0.632304 0.149015 0.285227 0.285227 2.95113 0 4.16068 0 -2213.32 0.483278 -2212.44 1 -2210.37
|
||||
1270 2.21864 0.412087 0.0735697 0.213012 0.213012 2.9596 0 5.43034 0 -2213.34 0.415854 -2210.57 1 -2210.38
|
||||
1290 1.26025 0.240655 0.0851694 0.274204 0.274204 2.95838 0 4.65566 0 -2213.34 0.426179 -2212.71 1 -2210.38
|
||||
1310 1.19063 0.562065 0.178273 1.12853 1.12853 2.97311 0 3.93499 0 -2213.34 0.442578 -2213.23 1 -2210.36
|
||||
1330 0.895322 0.472645 0.0176755 0.895322 0.895322 2.96769 0 3.68571 0 -2213.34 0.470276 -2213.3 1 -2210.37
|
||||
1350 0.335826 0.115869 0.00293675 0.223978 0.223978 2.95803 0 3.61669 0 -2213.34 0.479093 -2213.29 1 -2210.38
|
||||
Climbing replica = 3
|
||||
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
|
||||
1350 0.335826 0.115869 0.00293675 0.223978 0.223978 2.95803 0 3.61669 0 -2213.34 0.479093 -2213.29 1 -2210.38
|
||||
1370 0.335823 0.115843 0.00293641 0.223928 0.223928 2.95803 0 3.61669 0 -2213.34 0.479093 -2213.29 1 -2210.38
|
||||
1390 0.335758 0.115176 0.00292783 0.222641 0.222641 2.95802 0 3.61669 0 -2213.34 0.479095 -2213.29 1 -2210.38
|
||||
1410 0.334544 0.102935 0.0027735 0.199029 0.199029 2.9579 0 3.61655 0 -2213.34 0.479146 -2213.29 1 -2210.38
|
||||
1430 0.315628 0.0285281 0.00192657 0.0510591 0.0510591 2.95743 0 3.61286 0 -2213.34 0.480234 -2213.29 1 -2210.38
|
||||
1450 0.119947 0.0618074 0.00138469 0.119947 0.119947 2.95758 0 3.56152 0 -2213.34 0.49978 -2213.23 1 -2210.38
|
||||
1470 0.0579776 0.029747 0.000739585 0.0579776 0.0579776 2.95744 0 3.56502 0 -2213.34 0.503437 -2213.22 1 -2210.38
|
||||
1490 0.0278376 0.0143442 0.000335725 0.0278376 0.0278376 2.9574 0 3.571 0 -2213.34 0.501089 -2213.24 1 -2210.38
|
||||
1510 0.00809973 0.00339832 0.000224324 0.00662292 0.00662292 2.95739 0 3.57185 0 -2213.34 0.500243 -2213.24 1 -2210.38
|
||||
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
|
||||
1550 0.997487 0.231841 0.377272 0.469509 0.99882 0.492541 0.448998 1.93124 0 -2213.28 0.5 -2212.79 1 -2213.24
|
||||
1570 0.99736 0.231816 0.377248 0.469487 0.998693 0.492536 0.448994 1.93124 0 -2213.28 0.5 -2212.79 1 -2213.24
|
||||
1590 0.994079 0.231185 0.376636 0.468915 0.995416 0.492412 0.448881 1.93121 0 -2213.28 0.499998 -2212.79 1 -2213.24
|
||||
1610 0.933531 0.219448 0.365631 0.4586 0.93495 0.490188 0.446871 1.93068 0 -2213.28 0.499962 -2212.79 1 -2213.24
|
||||
1630 0.375577 0.0561858 0.287182 0.375577 0.308748 0.474594 0.435012 1.92179 0 -2213.29 0.499365 -2212.81 1 -2213.25
|
||||
1650 0.305843 0.0564951 0.146318 0.173362 0.305756 0.502736 0.494561 1.78494 0 -2213.33 0.504227 -2212.82 1 -2213.32
|
||||
1670 0.0660515 0.0139069 0.0286019 0.0581794 0.0660189 0.510608 0.509844 1.73932 0 -2213.34 0.503366 -2212.83 1 -2213.34
|
||||
1690 0.0938827 0.00850809 0.0658485 0.0871284 0.0939675 0.510236 0.510117 1.7431 0 -2213.34 0.498559 -2212.83 1 -2213.34
|
||||
1710 0.015938 0.0015162 0.0106223 0.0153275 0.0159323 0.5101 0.510089 1.74154 0 -2213.34 0.500123 -2212.83 1 -2213.34
|
||||
1716 0.00937149 0.00102351 0.00622571 0.00806101 0.00937371 0.510095 0.510091 1.74152 0 -2213.34 0.500405 -2212.83 1 -2213.34
|
||||
Climbing replica = 2
|
||||
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
|
||||
1716 0.00937371 0.00102355 0.00622571 0.00806101 0.00937371 0.510095 0.510091 1.74152 0 -2213.34 0.500405 -2212.83 1 -2213.34
|
||||
1717 0.00937371 0.00102355 0.00622571 0.00806101 0.00937371 0.510095 0.510091 1.74152 0 -2213.34 0.500405 -2212.83 1 -2213.34
|
||||
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
|
||||
1950 9.66579 5.33469 0.377272 0.420868 10.0934 3.90418 0.943966 2.04888 0 -2213.28 0.5 -2209.38 1 -2210.32
|
||||
1970 9.66276 5.33259 0.377248 0.420812 10.0906 3.90365 0.943439 2.04888 0 -2213.28 0.5 -2209.38 1 -2210.32
|
||||
1990 9.58501 5.27857 0.376636 0.419364 10.018 3.89012 0.929915 2.04885 0 -2213.28 0.500002 -2209.39 1 -2210.32
|
||||
2010 8.24737 4.3339 0.365508 0.392952 8.78496 3.65982 0.699697 2.0491 0 -2213.28 0.500082 -2209.62 1 -2210.32
|
||||
2030 2.90751 1.32314 0.285411 0.255973 0.255973 2.96135 0 2.151 0 -2213.29 0.509189 -2210.93 1 -2210.33
|
||||
2050 1.8118 0.323286 0.191894 0.184345 0.184345 2.96791 0 2.47639 0 -2213.32 0.426354 -2212.42 1 -2210.35
|
||||
2070 0.91671 0.235455 0.122249 0.130442 0.130442 2.96954 0 2.24338 0 -2213.33 0.419591 -2212.14 1 -2210.36
|
||||
2090 0.396851 0.21211 0.0812484 0.0752039 0.0752039 2.97033 0 2.23813 0 -2213.33 0.478539 -2211.6 1 -2210.36
|
||||
2110 0.179174 0.0738539 0.0513511 0.0489922 0.0489922 2.97062 0 2.23658 0 -2213.34 0.493184 -2211.44 1 -2210.36
|
||||
2130 0.205743 0.112934 0.033966 0.0336078 0.0336078 2.97071 0 2.24428 0 -2213.34 0.497571 -2211.38 1 -2210.37
|
||||
2150 0.127962 0.0713942 0.0163296 0.0176185 0.0176185 2.9707 0 2.24796 0 -2213.34 0.498358 -2211.34 1 -2210.37
|
||||
Climbing replica = 3
|
||||
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
|
||||
2150 0.127962 0.0713942 0.0163296 0.0176185 0.0176185 2.9707 0 2.24796 0 -2213.34 0.498358 -2211.34 1 -2210.37
|
||||
2170 0.127931 0.0713768 0.0163295 0.0176184 0.0176184 2.9707 0 2.24796 0 -2213.34 0.498358 -2211.34 1 -2210.37
|
||||
2190 0.127142 0.0709263 0.0163276 0.0176159 0.0176159 2.9707 0 2.24796 0 -2213.34 0.498359 -2211.34 1 -2210.37
|
||||
2210 0.112633 0.0626267 0.0162914 0.0175702 0.0175702 2.9707 0 2.248 0 -2213.34 0.498367 -2211.34 1 -2210.37
|
||||
2230 0.0489489 0.0243788 0.015609 0.0168856 0.0168856 2.97069 0 2.24866 0 -2213.34 0.498505 -2211.34 1 -2210.37
|
||||
2250 0.0128754 0.00397205 0.00914949 0.0105864 0.0105864 2.97067 0 2.25308 0 -2213.34 0.49915 -2211.32 1 -2210.37
|
||||
2263 0.00946178 0.00261171 0.00794995 0.00939525 0.00939525 2.97066 0 2.25378 0 -2213.34 0.499217 -2211.32 1 -2210.37
|
||||
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
|
||||
2350 1.04323 0.23682 0.377272 0.528633 1.04504 0.499935 0.543083 1.80325 0 -2213.28 0.5 -2212.78 1 -2213.32
|
||||
2370 1.0431 0.236795 0.377248 0.528564 1.0449 0.49993 0.543078 1.80325 0 -2213.28 0.5 -2212.78 1 -2213.32
|
||||
2390 1.03964 0.236164 0.376636 0.52677 1.04145 0.499792 0.542961 1.80322 0 -2213.28 0.500003 -2212.78 1 -2213.32
|
||||
2410 0.975729 0.224408 0.365622 0.493823 0.977684 0.497323 0.54084 1.80267 0 -2213.28 0.500052 -2212.78 1 -2213.32
|
||||
2430 0.313898 0.0651164 0.286579 0.21056 0.31975 0.479891 0.523927 1.79411 0 -2213.29 0.500889 -2212.81 1 -2213.33
|
||||
2450 0.368714 0.0658953 0.143978 0.147406 0.368888 0.504843 0.515405 1.74252 0 -2213.33 0.49593 -2212.82 1 -2213.34
|
||||
2470 0.0774982 0.0147639 0.0415413 0.0480402 0.0811687 0.509946 0.510594 1.74615 0 -2213.34 0.492687 -2212.83 1 -2213.34
|
||||
2490 0.0296877 0.00551982 0.0272649 0.0138884 0.0320966 0.509846 0.510355 1.74093 0 -2213.34 0.497743 -2212.83 1 -2213.34
|
||||
2510 0.0222406 0.00287926 0.0222406 0.00802056 0.0205251 0.509891 0.510271 1.74079 0 -2213.34 0.498679 -2212.83 1 -2213.34
|
||||
2527 0.00967123 0.00197849 0.00613088 0.00481446 0.010164 0.510098 0.510109 1.74091 0 -2213.34 0.50088 -2212.83 1 -2213.34
|
||||
Climbing replica = 2
|
||||
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
|
||||
2527 0.010164 0.00221896 0.00613088 0.00481446 0.010164 0.510098 0.510109 1.74091 0 -2213.34 0.50088 -2212.83 1 -2213.34
|
||||
2547 0.0101634 0.00221894 0.00613027 0.00481407 0.0101634 0.510098 0.510109 1.74091 0 -2213.34 0.50088 -2212.83 1 -2213.34
|
||||
2567 0.010149 0.0022186 0.00611473 0.00480409 0.010149 0.510098 0.510109 1.74091 0 -2213.34 0.50088 -2212.83 1 -2213.34
|
||||
2584 0.00999437 0.00221473 0.00594804 0.00469678 0.00999437 0.510098 0.510109 1.74091 0 -2213.34 0.500875 -2212.83 1 -2213.34
|
||||
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
|
||||
2800 11.0399 6.46908 0.377272 0.825083 11.3892 4.43199 1.43082 2.15148 0 -2213.28 0.5 -2208.85 1 -2210.28
|
||||
2820 11.0359 6.46633 0.377248 0.825009 11.3854 4.4313 1.43014 2.15148 0 -2213.28 0.5 -2208.85 1 -2210.28
|
||||
2840 10.9344 6.39578 0.376636 0.823086 11.2884 4.41366 1.41258 2.15145 0 -2213.28 0.500002 -2208.87 1 -2210.28
|
||||
2860 9.20859 5.17667 0.365481 0.787236 9.65277 4.11769 1.11805 2.15179 0 -2213.28 0.500088 -2209.16 1 -2210.28
|
||||
2880 3.20288 1.49713 0.285234 0.393643 0.393643 2.98421 0 2.26254 0 -2213.29 0.50896 -2210.65 1 -2210.3
|
||||
2900 3.40331 1.53436 0.159731 0.294584 0.294584 2.97084 0 2.56277 0 -2213.32 0.408982 -2212.36 1 -2210.35
|
||||
2920 1.19524 0.681719 0.121667 0.117788 0.117788 2.96965 0 2.39729 0 -2213.33 0.400443 -2212.36 1 -2210.36
|
||||
2940 0.609388 0.284608 0.0615082 0.0601282 0.0601282 2.97048 0 2.27611 0 -2213.33 0.505136 -2211.21 1 -2210.36
|
||||
2960 0.066563 0.0218099 0.0492357 0.0480547 0.0480547 2.97057 0 2.27859 0 -2213.34 0.50329 -2211.25 1 -2210.36
|
||||
2980 0.0458954 0.0127066 0.0441669 0.0427633 0.0427633 2.9706 0 2.27959 0 -2213.34 0.502755 -2211.26 1 -2210.37
|
||||
3000 0.0851206 0.0426169 0.0128535 0.0135736 0.0135736 2.97065 0 2.2672 0 -2213.34 0.498179 -2211.3 1 -2210.37
|
||||
Climbing replica = 3
|
||||
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
|
||||
3000 0.0851206 0.0426169 0.0128535 0.0135736 0.0135736 2.97065 0 2.2672 0 -2213.34 0.498179 -2211.3 1 -2210.37
|
||||
3020 0.0851005 0.042605 0.0128535 0.0135736 0.0135736 2.97065 0 2.2672 0 -2213.34 0.498179 -2211.3 1 -2210.37
|
||||
3040 0.0845841 0.0422986 0.0128524 0.0135723 0.0135723 2.97065 0 2.2672 0 -2213.34 0.498179 -2211.3 1 -2210.37
|
||||
3060 0.0751118 0.0366524 0.0128306 0.0135485 0.0135485 2.97065 0 2.26719 0 -2213.34 0.498188 -2211.3 1 -2210.37
|
||||
3080 0.0377055 0.022783 0.0123463 0.0130421 0.0130421 2.97065 0 2.26701 0 -2213.34 0.49843 -2211.3 1 -2210.37
|
||||
3100 0.0333719 0.0194216 0.0069713 0.00762863 0.00762863 2.97064 0 2.26555 0 -2213.34 0.500451 -2211.28 1 -2210.37
|
||||
3105 0.00924307 0.00347619 0.00683845 0.00748907 0.00748907 2.97064 0 2.26545 0 -2213.34 0.50042 -2211.28 1 -2210.37
|
||||
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
|
||||
1650 1.04323 0.254204 0.469509 0.437271 1.04342 0.490208 0.543327 1.79104 0 -2213.24 0.5 -2212.75 1 -2213.29
|
||||
1670 1.04311 0.254178 0.469487 0.437252 1.04329 0.490203 0.543322 1.79104 0 -2213.24 0.5 -2212.75 1 -2213.29
|
||||
1690 1.03988 0.253523 0.468915 0.436762 1.04007 0.490077 0.543191 1.79102 0 -2213.24 0.499996 -2212.75 1 -2213.29
|
||||
1710 0.980544 0.241339 0.458605 0.427805 0.980738 0.487814 0.54085 1.79071 0 -2213.24 0.499931 -2212.75 1 -2213.29
|
||||
1730 0.392925 0.070632 0.375934 0.32886 0.393102 0.471903 0.523603 1.78673 0 -2213.25 0.498691 -2212.77 1 -2213.3
|
||||
1750 0.315643 0.0548588 0.173453 0.139362 0.316436 0.502085 0.514484 1.75517 0 -2213.32 0.491871 -2212.82 1 -2213.33
|
||||
1770 0.0836219 0.0149353 0.0611587 0.0714119 0.0842677 0.510189 0.509993 1.7481 0 -2213.34 0.499239 -2212.83 1 -2213.34
|
||||
1790 0.0820862 0.0110115 0.0345932 0.0354318 0.0821162 0.510122 0.510179 1.74275 0 -2213.34 0.499823 -2212.83 1 -2213.34
|
||||
1810 0.0132645 0.00114201 0.0132645 0.0102348 0.0128348 0.510035 0.510101 1.74254 0 -2213.34 0.499933 -2212.83 1 -2213.34
|
||||
1824 0.00661539 0.000714038 0.00607802 0.00494911 0.00666292 0.510083 0.510096 1.74236 0 -2213.34 0.499931 -2212.83 1 -2213.34
|
||||
Climbing replica = 2
|
||||
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
|
||||
1824 0.00666292 0.000699856 0.00607802 0.00494911 0.00666292 0.510083 0.510096 1.74236 0 -2213.34 0.499931 -2212.83 1 -2213.34
|
||||
1825 0.00666292 0.000699856 0.00607802 0.00494911 0.00666292 0.510083 0.510096 1.74236 0 -2213.34 0.499931 -2212.83 1 -2213.34
|
||||
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
|
||||
1750 1.04284 0.261627 0.469509 0.485909 1.04532 0.49243 0.559283 1.73642 0 -2213.24 0.5 -2212.74 1 -2213.3
|
||||
1770 1.04272 0.261601 0.469487 0.485854 1.04519 0.492425 0.559278 1.73642 0 -2213.24 0.5 -2212.74 1 -2213.3
|
||||
1790 1.03942 0.260948 0.468915 0.484436 1.0419 0.492299 0.559155 1.73643 0 -2213.24 0.500001 -2212.74 1 -2213.3
|
||||
1810 0.978646 0.248805 0.458598 0.458528 0.981277 0.49004 0.556922 1.73655 0 -2213.24 0.500025 -2212.75 1 -2213.3
|
||||
1830 0.382002 0.0766396 0.375475 0.249481 0.387441 0.474704 0.538515 1.74043 0 -2213.25 0.500349 -2212.77 1 -2213.31
|
||||
1850 0.332152 0.0602748 0.173138 0.113594 0.333604 0.502554 0.517733 1.74541 0 -2213.32 0.49102 -2212.81 1 -2213.33
|
||||
1870 0.0883173 0.0154087 0.0634502 0.0603986 0.0909643 0.510136 0.510641 1.74059 0 -2213.34 0.493269 -2212.83 1 -2213.34
|
||||
1890 0.0854635 0.00968635 0.0418161 0.0645812 0.0853611 0.510085 0.510227 1.74431 0 -2213.34 0.502231 -2212.83 1 -2213.34
|
||||
1910 0.0158716 0.00165467 0.0158716 0.0113115 0.0156279 0.510017 0.510146 1.74172 0 -2213.34 0.500515 -2212.83 1 -2213.34
|
||||
1929 0.00928034 0.000637617 0.00928034 0.00530168 0.00725899 0.510061 0.510114 1.74187 0 -2213.34 0.500047 -2212.83 1 -2213.34
|
||||
Climbing replica = 2
|
||||
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
|
||||
1929 0.00928034 0.000637617 0.00928034 0.00530168 0.00725899 0.510061 0.510114 1.74187 0 -2213.34 0.500047 -2212.83 1 -2213.34
|
||||
1930 0.00928034 0.000637617 0.00928034 0.00530168 0.00725899 0.510061 0.510114 1.74187 0 -2213.34 0.500047 -2212.83 1 -2213.34
|
||||
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
|
||||
1850 1.03888 0.258546 0.469509 0.34231 1.03913 0.495895 0.551699 1.77757 0 -2213.24 0.5 -2212.74 1 -2213.29
|
||||
1870 1.03876 0.25852 0.469487 0.342283 1.039 0.49589 0.551694 1.77757 0 -2213.24 0.5 -2212.74 1 -2213.29
|
||||
1890 1.03554 0.25786 0.468915 0.341573 1.03578 0.495765 0.551554 1.77756 0 -2213.24 0.499996 -2212.74 1 -2213.29
|
||||
1910 0.976161 0.245586 0.458601 0.328746 0.976408 0.493526 0.549031 1.77731 0 -2213.24 0.499932 -2212.74 1 -2213.29
|
||||
1930 0.388696 0.0721148 0.375688 0.23815 0.388876 0.477929 0.528255 1.77449 0 -2213.25 0.498708 -2212.77 1 -2213.3
|
||||
1950 0.322139 0.0547331 0.17394 0.122024 0.323173 0.503617 0.513746 1.75128 0 -2213.32 0.492611 -2212.81 1 -2213.33
|
||||
1970 0.0792069 0.0148936 0.0609789 0.0296465 0.0799153 0.510045 0.510968 1.74857 0 -2213.34 0.498945 -2212.83 1 -2213.34
|
||||
1990 0.0717325 0.00922189 0.0353019 0.0333551 0.0717505 0.510086 0.510214 1.74291 0 -2213.34 0.499919 -2212.83 1 -2213.34
|
||||
2010 0.0146049 0.00128062 0.0146049 0.0109095 0.0138486 0.510037 0.51011 1.74269 0 -2213.34 0.499985 -2212.83 1 -2213.34
|
||||
2024 0.00730227 0.000749331 0.00671943 0.00537878 0.00732762 0.510084 0.510097 1.74226 0 -2213.34 0.499943 -2212.83 1 -2213.34
|
||||
Climbing replica = 2
|
||||
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
|
||||
2024 0.00732762 0.000749331 0.00671943 0.00537878 0.00732762 0.510084 0.510097 1.74226 0 -2213.34 0.499943 -2212.83 1 -2213.34
|
||||
2025 0.00732762 0.000749331 0.00671943 0.00537878 0.00732762 0.510084 0.510097 1.74226 0 -2213.34 0.499943 -2212.83 1 -2213.34
|
||||
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
|
||||
1950 1.04658 0.272824 0.469509 0.501521 1.04685 0.535735 0.52145 1.72854 0 -2213.24 0.5 -2212.7 1 -2213.22
|
||||
1970 1.04646 0.272798 0.469487 0.501492 1.04673 0.53573 0.521445 1.72854 0 -2213.24 0.5 -2212.7 1 -2213.22
|
||||
1990 1.04341 0.272125 0.468915 0.500734 1.04368 0.535603 0.521323 1.72855 0 -2213.24 0.500005 -2212.7 1 -2213.22
|
||||
2010 0.98738 0.25963 0.458607 0.487117 0.987669 0.533314 0.519115 1.72872 0 -2213.24 0.5001 -2212.7 1 -2213.22
|
||||
2030 0.453268 0.0837992 0.376219 0.392432 0.453877 0.515452 0.502012 1.73336 0 -2213.25 0.501724 -2212.73 1 -2213.23
|
||||
2050 0.317313 0.0492381 0.174992 0.194783 0.317325 0.511265 0.50793 1.74612 0 -2213.32 0.501603 -2212.81 1 -2213.31
|
||||
2070 0.0794155 0.0136423 0.0560461 0.0372835 0.0792902 0.510298 0.510738 1.74044 0 -2213.34 0.498539 -2212.83 1 -2213.34
|
||||
2090 0.0603955 0.00875978 0.0307324 0.0251612 0.0604301 0.510148 0.510161 1.74443 0 -2213.34 0.501497 -2212.83 1 -2213.34
|
||||
2110 0.0134192 0.00108978 0.0134192 0.0121379 0.0134935 0.510092 0.510091 1.74198 0 -2213.34 0.500189 -2212.83 1 -2213.34
|
||||
2124 0.00710228 0.000711432 0.00548597 0.00561915 0.00709725 0.510095 0.510094 1.74207 0 -2213.34 0.499852 -2212.83 1 -2213.34
|
||||
Climbing replica = 2
|
||||
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
|
||||
2124 0.00709725 0.000711227 0.00548597 0.00561915 0.00709725 0.510095 0.510094 1.74207 0 -2213.34 0.499852 -2212.83 1 -2213.34
|
||||
2125 0.00709725 0.000711227 0.00548597 0.00561915 0.00709725 0.510095 0.510094 1.74207 0 -2213.34 0.499852 -2212.83 1 -2213.34
|
||||
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
|
||||
2050 1.0445 0.255151 0.469509 0.444116 1.04494 0.489093 0.557769 1.78016 0 -2213.24 0.5 -2212.75 1 -2213.31
|
||||
2070 1.04437 0.255126 0.469487 0.444059 1.04481 0.489088 0.557764 1.78016 0 -2213.24 0.5 -2212.75 1 -2213.31
|
||||
2090 1.04107 0.254481 0.468915 0.442589 1.04151 0.488962 0.557634 1.78015 0 -2213.24 0.499996 -2212.75 1 -2213.31
|
||||
2110 0.980321 0.242484 0.458597 0.415671 0.980779 0.486693 0.555286 1.7799 0 -2213.24 0.499922 -2212.75 1 -2213.31
|
||||
2130 0.378293 0.0712051 0.375376 0.202584 0.378788 0.471274 0.535141 1.77699 0 -2213.25 0.498483 -2212.78 1 -2213.31
|
||||
2150 0.331507 0.0578658 0.173556 0.13232 0.3327 0.501863 0.515313 1.75216 0 -2213.32 0.491098 -2212.82 1 -2213.33
|
||||
2170 0.0730576 0.0143627 0.0586407 0.0185188 0.0739207 0.510181 0.511099 1.74861 0 -2213.34 0.49933 -2212.83 1 -2213.34
|
||||
2190 0.0964106 0.00852229 0.0701176 0.0639029 0.0964171 0.510194 0.510292 1.74188 0 -2213.34 0.500303 -2212.83 1 -2213.34
|
||||
2210 0.0156796 0.00150999 0.0117599 0.00904826 0.0156845 0.510093 0.510107 1.74203 0 -2213.34 0.500045 -2212.83 1 -2213.34
|
||||
2216 0.00980696 0.000921796 0.00731057 0.00596568 0.00984731 0.510092 0.510099 1.74222 0 -2213.34 0.499971 -2212.83 1 -2213.34
|
||||
Climbing replica = 2
|
||||
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
|
||||
2216 0.00984731 0.000927893 0.00731057 0.00596568 0.00984731 0.510092 0.510099 1.74222 0 -2213.34 0.499971 -2212.83 1 -2213.34
|
||||
2217 0.00984731 0.000927893 0.00731057 0.00596568 0.00984731 0.510092 0.510099 1.74222 0 -2213.34 0.499971 -2212.83 1 -2213.34
|
||||
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
|
||||
1850 0.981907 0.210156 0.437271 0.33614 0.981976 0.505479 0.501303 1.81301 0 -2213.29 0.5 -2212.78 1 -2213.29
|
||||
1870 0.981783 0.210134 0.437252 0.336119 0.981852 0.505475 0.501298 1.81301 0 -2213.29 0.5 -2212.78 1 -2213.29
|
||||
1890 0.978592 0.209555 0.436762 0.335588 0.978662 0.505362 0.501174 1.81299 0 -2213.29 0.499999 -2212.78 1 -2213.29
|
||||
1910 0.919738 0.198795 0.427801 0.325992 0.919813 0.503353 0.498951 1.81277 0 -2213.29 0.499978 -2212.79 1 -2213.29
|
||||
1930 0.327953 0.0558812 0.327953 0.257002 0.317156 0.490415 0.482494 1.81009 0 -2213.3 0.499645 -2212.81 1 -2213.29
|
||||
1950 0.310691 0.0542981 0.141794 0.119776 0.310763 0.507763 0.504145 1.76178 0 -2213.33 0.5029 -2212.82 1 -2213.33
|
||||
1970 0.0777893 0.0109954 0.0705257 0.0406362 0.0776658 0.509714 0.510614 1.74409 0 -2213.34 0.501699 -2212.83 1 -2213.34
|
||||
1990 0.0369547 0.00452618 0.0297545 0.018503 0.0371449 0.509965 0.510031 1.74403 0 -2213.34 0.498928 -2212.83 1 -2213.34
|
||||
2010 0.0305468 0.0028626 0.0172222 0.0129669 0.0306436 0.51004 0.510035 1.7419 0 -2213.34 0.499733 -2212.83 1 -2213.34
|
||||
2020 0.00857419 0.000717184 0.00828505 0.00828103 0.00867555 0.51007 0.510056 1.74194 0 -2213.34 0.499873 -2212.83 1 -2213.34
|
||||
Climbing replica = 2
|
||||
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
|
||||
2020 0.00867555 0.000710864 0.00828505 0.00828103 0.00867555 0.51007 0.510056 1.74194 0 -2213.34 0.499873 -2212.83 1 -2213.34
|
||||
2021 0.00867555 0.000710864 0.00828505 0.00828103 0.00867555 0.51007 0.510056 1.74194 0 -2213.34 0.499873 -2212.83 1 -2213.34
|
||||
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
|
||||
2050 1.06816 0.23287 0.437271 0.689328 1.06817 0.533582 0.525644 1.74356 0 -2213.29 0.5 -2212.76 1 -2213.28
|
||||
2070 1.06803 0.232844 0.437252 0.68926 1.06803 0.533576 0.525641 1.74356 0 -2213.29 0.5 -2212.76 1 -2213.28
|
||||
2090 1.06462 0.232184 0.436762 0.687498 1.06463 0.533438 0.525544 1.74355 0 -2213.29 0.500001 -2212.76 1 -2213.28
|
||||
2110 1.00183 0.219926 0.4278 0.654882 1.00184 0.530962 0.523809 1.74341 0 -2213.29 0.500027 -2212.76 1 -2213.28
|
||||
2130 0.364028 0.0569251 0.327436 0.276671 0.364071 0.513543 0.510944 1.74296 0 -2213.3 0.500439 -2212.78 1 -2213.3
|
||||
2150 0.336522 0.0521192 0.142419 0.243493 0.336573 0.513489 0.509791 1.7464 0 -2213.33 0.502275 -2212.82 1 -2213.33
|
||||
2170 0.127261 0.0172089 0.0747287 0.0442807 0.127263 0.50992 0.511029 1.74436 0 -2213.34 0.499921 -2212.83 1 -2213.34
|
||||
2190 0.073988 0.0103244 0.0524331 0.0255024 0.0739926 0.509878 0.510557 1.7438 0 -2213.34 0.499902 -2212.83 1 -2213.34
|
||||
2210 0.0288354 0.00375284 0.0176777 0.00979293 0.0288466 0.510089 0.510124 1.74219 0 -2213.34 0.500035 -2212.83 1 -2213.34
|
||||
2227 0.00937128 0.00083182 0.00937128 0.00700012 0.00886158 0.510092 0.510101 1.74205 0 -2213.34 0.500048 -2212.83 1 -2213.34
|
||||
Climbing replica = 2
|
||||
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
|
||||
2227 0.00937128 0.00085675 0.00937128 0.00700012 0.00886158 0.510092 0.510101 1.74205 0 -2213.34 0.500048 -2212.83 1 -2213.34
|
||||
2228 0.00937128 0.00085675 0.00937128 0.00700012 0.00886158 0.510092 0.510101 1.74205 0 -2213.34 0.500048 -2212.83 1 -2213.34
|
||||
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
|
||||
2250 1.04287 0.218919 0.437271 0.748959 1.04307 0.511728 0.479017 1.81624 0 -2213.29 0.5 -2212.78 1 -2213.26
|
||||
2270 1.04275 0.218896 0.437252 0.748921 1.04294 0.511723 0.479014 1.81624 0 -2213.29 0.5 -2212.78 1 -2213.26
|
||||
2290 1.03955 0.218315 0.436762 0.747947 1.03974 0.511592 0.478938 1.81622 0 -2213.29 0.500001 -2212.78 1 -2213.26
|
||||
2310 0.980544 0.207525 0.427809 0.729822 0.98074 0.509254 0.477596 1.81586 0 -2213.29 0.50002 -2212.78 1 -2213.26
|
||||
2330 0.461735 0.0615012 0.329122 0.461735 0.364978 0.492267 0.473499 1.81118 0 -2213.3 0.500313 -2212.81 1 -2213.28
|
||||
2350 0.310395 0.0502434 0.147267 0.178366 0.31044 0.50813 0.503663 1.76363 0 -2213.33 0.50231 -2212.82 1 -2213.33
|
||||
2370 0.0813051 0.0101348 0.0740651 0.0629995 0.0814367 0.509633 0.510567 1.74704 0 -2213.34 0.501225 -2212.83 1 -2213.34
|
||||
2390 0.0410537 0.00446406 0.0321619 0.031961 0.0411064 0.509984 0.51002 1.74297 0 -2213.34 0.499673 -2212.83 1 -2213.34
|
||||
2410 0.0350811 0.00326861 0.0184579 0.0169826 0.0351173 0.510052 0.510044 1.74189 0 -2213.34 0.499805 -2212.83 1 -2213.34
|
||||
2420 0.00987454 0.00111504 0.00827041 0.00987454 0.00943558 0.510073 0.510058 1.74188 0 -2213.34 0.499913 -2212.83 1 -2213.34
|
||||
Climbing replica = 2
|
||||
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
|
||||
2420 0.00987454 0.00111504 0.00827041 0.00987454 0.00943558 0.510073 0.510058 1.74188 0 -2213.34 0.499913 -2212.83 1 -2213.34
|
||||
2421 0.00987454 0.00111504 0.00827041 0.00987454 0.00943558 0.510073 0.510058 1.74188 0 -2213.34 0.499913 -2212.83 1 -2213.34
|
||||
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
|
||||
2450 0.994296 0.202592 0.437271 0.222772 0.994737 0.512259 0.5502 1.73928 0 -2213.29 0.5 -2212.78 1 -2213.33
|
||||
2470 0.994171 0.20257 0.437252 0.222759 0.994613 0.512254 0.550195 1.73928 0 -2213.29 0.5 -2212.78 1 -2213.33
|
||||
2490 0.990966 0.202006 0.436762 0.222431 0.991408 0.512138 0.550058 1.73927 0 -2213.29 0.499999 -2212.78 1 -2213.33
|
||||
2510 0.931835 0.191528 0.4278 0.216371 0.932296 0.510064 0.547599 1.73916 0 -2213.29 0.499984 -2212.78 1 -2213.33
|
||||
2530 0.327583 0.0522569 0.327583 0.141092 0.326228 0.496393 0.527785 1.7389 0 -2213.3 0.499684 -2212.8 1 -2213.33
|
||||
2550 0.328018 0.055305 0.144909 0.0744174 0.328349 0.509583 0.514932 1.7459 0 -2213.33 0.496259 -2212.82 1 -2213.34
|
||||
2570 0.11779 0.0151659 0.0758845 0.0313355 0.11805 0.509664 0.51102 1.74654 0 -2213.34 0.497947 -2212.83 1 -2213.34
|
||||
2590 0.0712323 0.00962094 0.0540428 0.0194492 0.0714806 0.509719 0.510585 1.74487 0 -2213.34 0.498723 -2212.83 1 -2213.34
|
||||
2610 0.0300608 0.0037913 0.0182772 0.00569048 0.0300424 0.510067 0.51015 1.74157 0 -2213.34 0.500369 -2212.83 1 -2213.34
|
||||
2627 0.00946336 0.00078524 0.00946336 0.00285014 0.00771619 0.510076 0.510118 1.74178 0 -2213.34 0.500147 -2212.83 1 -2213.34
|
||||
Climbing replica = 2
|
||||
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
|
||||
2627 0.00946336 0.00078524 0.00946336 0.00285014 0.00771619 0.510076 0.510118 1.74178 0 -2213.34 0.500147 -2212.83 1 -2213.34
|
||||
2628 0.00946336 0.00078524 0.00946336 0.00285014 0.00771619 0.510076 0.510118 1.74178 0 -2213.34 0.500147 -2212.83 1 -2213.34
|
||||
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
|
||||
1950 0.997919 0.221204 0.33614 0.333397 0.998738 0.518465 0.540505 1.75275 0 -2213.29 0.5 -2212.77 1 -2213.31
|
||||
1970 0.997795 0.221181 0.336119 0.333377 0.998615 0.51846 0.5405 1.75275 0 -2213.29 0.5 -2212.77 1 -2213.31
|
||||
1990 0.994607 0.220571 0.335588 0.332855 0.995429 0.518332 0.540371 1.75275 0 -2213.29 0.500003 -2212.77 1 -2213.31
|
||||
2010 0.935821 0.209238 0.325989 0.323372 0.936703 0.516022 0.538057 1.75269 0 -2213.29 0.500051 -2212.77 1 -2213.31
|
||||
2030 0.348349 0.0576607 0.256932 0.240451 0.350796 0.498254 0.52012 1.75327 0 -2213.29 0.500922 -2212.79 1 -2213.31
|
||||
2050 0.325858 0.0594428 0.121566 0.121106 0.325857 0.507736 0.51271 1.74437 0 -2213.33 0.49933 -2212.82 1 -2213.33
|
||||
2070 0.0822712 0.0152207 0.0322371 0.0377336 0.0840189 0.511317 0.511303 1.74544 0 -2213.34 0.495622 -2212.83 1 -2213.34
|
||||
2090 0.0267698 0.00373441 0.0125378 0.00975336 0.0268072 0.510208 0.510239 1.74664 0 -2213.34 0.500198 -2212.83 1 -2213.34
|
||||
2110 0.0259636 0.00277018 0.0120379 0.0124437 0.0259851 0.510138 0.510155 1.74375 0 -2213.34 0.499888 -2212.83 1 -2213.34
|
||||
2125 0.00966941 0.000778797 0.00454033 0.00513242 0.00966719 0.510107 0.510114 1.74328 0 -2213.34 0.500073 -2212.83 1 -2213.34
|
||||
Climbing replica = 2
|
||||
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
|
||||
2125 0.00966719 0.000852177 0.00454033 0.00513242 0.00966719 0.510107 0.510114 1.74328 0 -2213.34 0.500073 -2212.83 1 -2213.34
|
||||
2126 0.00966719 0.000852177 0.00454033 0.00513242 0.00966719 0.510107 0.510114 1.74328 0 -2213.34 0.500073 -2212.83 1 -2213.34
|
||||
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
|
||||
2050 1.0029 0.226947 0.33614 0.56781 1.00299 0.529868 0.523141 1.68202 0 -2213.29 0.5 -2212.76 1 -2213.28
|
||||
2070 1.00278 0.226924 0.336119 0.567736 1.00287 0.529863 0.523137 1.68202 0 -2213.29 0.5 -2212.76 1 -2213.28
|
||||
2090 0.99956 0.22634 0.335588 0.565841 0.999654 0.529733 0.523038 1.68204 0 -2213.29 0.499999 -2212.76 1 -2213.28
|
||||
2110 0.940239 0.215468 0.325985 0.53125 0.94034 0.527397 0.521242 1.68236 0 -2213.29 0.499977 -2212.76 1 -2213.28
|
||||
2130 0.352214 0.0621839 0.256843 0.290692 0.35263 0.509426 0.506624 1.69058 0 -2213.29 0.499469 -2212.78 1 -2213.29
|
||||
2150 0.346483 0.0677538 0.126792 0.172126 0.347213 0.511196 0.511793 1.75095 0 -2213.33 0.493454 -2212.81 1 -2213.33
|
||||
2170 0.0806858 0.0141501 0.0417583 0.0573244 0.0820847 0.511042 0.510767 1.75282 0 -2213.34 0.501133 -2212.83 1 -2213.34
|
||||
2190 0.0780329 0.00817447 0.030645 0.0767452 0.0784496 0.510285 0.510238 1.74497 0 -2213.34 0.502213 -2212.83 1 -2213.34
|
||||
2210 0.0188017 0.00191346 0.0131587 0.018631 0.0193436 0.510164 0.510183 1.7432 0 -2213.34 0.500727 -2212.83 1 -2213.34
|
||||
2230 0.0250467 0.00196804 0.00823152 0.0250467 0.01857 0.510126 0.510129 1.74291 0 -2213.34 0.500079 -2212.83 1 -2213.34
|
||||
2236 0.00951366 0.000827147 0.00771865 0.00735174 0.009567 0.510122 0.510132 1.74286 0 -2213.34 0.500074 -2212.83 1 -2213.34
|
||||
Climbing replica = 2
|
||||
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
|
||||
2236 0.009567 0.000935961 0.00771865 0.00735174 0.009567 0.510122 0.510132 1.74286 0 -2213.34 0.500074 -2212.83 1 -2213.34
|
||||
2237 0.009567 0.000935961 0.00771865 0.00735174 0.009567 0.510122 0.510132 1.74286 0 -2213.34 0.500074 -2212.83 1 -2213.34
|
||||
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
|
||||
2150 1.06394 0.242878 0.33614 0.745372 1.06394 0.532151 0.507541 1.73685 0 -2213.29 0.5 -2212.75 1 -2213.26
|
||||
2170 1.0638 0.242852 0.336119 0.745266 1.0638 0.532146 0.507537 1.73685 0 -2213.29 0.5 -2212.75 1 -2213.26
|
||||
2190 1.06023 0.242168 0.335588 0.742552 1.06023 0.531997 0.507453 1.73685 0 -2213.29 0.500003 -2212.75 1 -2213.26
|
||||
2210 0.994362 0.229462 0.32598 0.692805 0.994362 0.529336 0.505937 1.73688 0 -2213.29 0.500053 -2212.76 1 -2213.26
|
||||
2230 0.364883 0.0566757 0.256713 0.320454 0.36492 0.509481 0.493441 1.73939 0 -2213.29 0.500921 -2212.78 1 -2213.27
|
||||
2250 0.373483 0.071274 0.132675 0.216457 0.37358 0.511027 0.506977 1.75424 0 -2213.33 0.499109 -2212.81 1 -2213.32
|
||||
2270 0.0825645 0.0162987 0.0351032 0.0518506 0.0824026 0.511489 0.510813 1.75518 0 -2213.34 0.49849 -2212.83 1 -2213.34
|
||||
2290 0.0489606 0.0065091 0.020071 0.0416946 0.0491796 0.510276 0.510172 1.74714 0 -2213.34 0.501942 -2212.83 1 -2213.34
|
||||
2310 0.0266206 0.0031489 0.0108576 0.0256646 0.0267344 0.510184 0.51013 1.74459 0 -2213.34 0.500376 -2212.83 1 -2213.34
|
||||
2330 0.0124618 0.00154357 0.00672691 0.0106036 0.0124415 0.510139 0.510119 1.74358 0 -2213.34 0.499793 -2212.83 1 -2213.34
|
||||
2333 0.00990034 0.00107295 0.00636252 0.00781094 0.00988001 0.510137 0.510118 1.74359 0 -2213.34 0.499816 -2212.83 1 -2213.34
|
||||
Climbing replica = 2
|
||||
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
|
||||
2333 0.00988001 0.000993445 0.00636252 0.00781094 0.00988001 0.510137 0.510118 1.74359 0 -2213.34 0.499816 -2212.83 1 -2213.34
|
||||
2334 0.00988001 0.000993445 0.00636252 0.00781094 0.00988001 0.510137 0.510118 1.74359 0 -2213.34 0.499816 -2212.83 1 -2213.34
|
||||
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
|
||||
2250 0.996415 0.226541 0.33614 0.294715 0.998142 0.507062 0.541521 1.7556 0 -2213.29 0.5 -2212.78 1 -2213.32
|
||||
2270 0.996288 0.226516 0.336119 0.294694 0.998016 0.507057 0.541516 1.7556 0 -2213.29 0.5 -2212.78 1 -2213.32
|
||||
2290 0.993027 0.225873 0.335588 0.294144 0.99476 0.506929 0.541384 1.75559 0 -2213.29 0.500004 -2212.78 1 -2213.32
|
||||
2310 0.932829 0.213927 0.325987 0.284121 0.934675 0.50463 0.539014 1.7554 0 -2213.29 0.500067 -2212.78 1 -2213.32
|
||||
2330 0.317772 0.0558429 0.256826 0.194665 0.322529 0.487675 0.520672 1.75348 0 -2213.29 0.501174 -2212.8 1 -2213.32
|
||||
2350 0.336471 0.058994 0.125201 0.0813743 0.337252 0.505663 0.5149 1.74235 0 -2213.33 0.494492 -2212.82 1 -2213.34
|
||||
2370 0.0805508 0.0152189 0.0341883 0.0511 0.0823246 0.510855 0.510463 1.75083 0 -2213.34 0.492865 -2212.83 1 -2213.34
|
||||
2390 0.0429446 0.00673353 0.0202532 0.0185029 0.0428344 0.510144 0.510179 1.74345 0 -2213.34 0.502622 -2212.83 1 -2213.34
|
||||
2410 0.0184444 0.00219777 0.0101706 0.00892228 0.0184911 0.5101 0.510129 1.74292 0 -2213.34 0.500302 -2212.83 1 -2213.34
|
||||
2421 0.00886009 0.00121876 0.00586664 0.00452904 0.00878744 0.510097 0.510113 1.7427 0 -2213.34 0.499429 -2212.83 1 -2213.34
|
||||
Climbing replica = 2
|
||||
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
|
||||
2421 0.00878744 0.00121876 0.00586664 0.00452904 0.00878744 0.510097 0.510113 1.7427 0 -2213.34 0.499429 -2212.83 1 -2213.34
|
||||
2422 0.00878744 0.00121876 0.00586664 0.00452904 0.00878744 0.510097 0.510113 1.7427 0 -2213.34 0.499429 -2212.83 1 -2213.34
|
||||
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
|
||||
2350 1.04273 0.240655 0.33614 0.508249 1.04401 0.527557 0.526184 1.76274 0 -2213.29 0.5 -2212.76 1 -2213.28
|
||||
2370 1.0426 0.240629 0.336119 0.508207 1.04388 0.527551 0.526179 1.76274 0 -2213.29 0.5 -2212.76 1 -2213.28
|
||||
2390 1.03932 0.239956 0.335588 0.5071 1.0406 0.52741 0.526059 1.76273 0 -2213.29 0.500007 -2212.76 1 -2213.28
|
||||
2410 0.978793 0.227464 0.32599 0.486861 0.980188 0.524858 0.523892 1.76246 0 -2213.29 0.50013 -2212.76 1 -2213.29
|
||||
2430 0.371763 0.0583308 0.256947 0.300972 0.37612 0.504695 0.507551 1.75915 0 -2213.29 0.502365 -2212.79 1 -2213.29
|
||||
2450 0.338848 0.0691689 0.122243 0.180359 0.338853 0.5096 0.51009 1.74028 0 -2213.33 0.501023 -2212.82 1 -2213.33
|
||||
2470 0.092183 0.0202091 0.0318257 0.0591619 0.0945665 0.511374 0.510966 1.75436 0 -2213.34 0.491425 -2212.83 1 -2213.34
|
||||
2490 0.0963363 0.0144314 0.0440435 0.0324312 0.0971622 0.510364 0.510383 1.74148 0 -2213.34 0.503903 -2212.83 1 -2213.34
|
||||
2510 0.0405848 0.0036363 0.0186432 0.0156764 0.0407552 0.510144 0.510144 1.74223 0 -2213.34 0.500904 -2212.83 1 -2213.34
|
||||
2526 0.00967745 0.00195758 0.00385858 0.00407659 0.0101524 0.510119 0.510118 1.74224 0 -2213.34 0.500749 -2212.83 1 -2213.34
|
||||
Climbing replica = 2
|
||||
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
|
||||
2526 0.0101524 0.00221708 0.00385858 0.00407659 0.0101524 0.510119 0.510118 1.74224 0 -2213.34 0.500749 -2212.83 1 -2213.34
|
||||
2546 0.0101522 0.00221703 0.0038585 0.00407655 0.0101522 0.510119 0.510118 1.74224 0 -2213.34 0.500749 -2212.83 1 -2213.34
|
||||
2566 0.0101476 0.00221581 0.00385645 0.00407535 0.0101476 0.510119 0.510118 1.74224 0 -2213.34 0.500749 -2212.83 1 -2213.34
|
||||
2586 0.010062 0.002193 0.00381945 0.0040536 0.010062 0.510119 0.510117 1.74224 0 -2213.34 0.500743 -2212.83 1 -2213.34
|
||||
2590 0.00999691 0.00217513 0.00379201 0.00403716 0.00999691 0.510119 0.510117 1.74225 0 -2213.34 0.500738 -2212.83 1 -2213.34
|
||||
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
|
||||
2100 10.2118 6.13448 0.333397 0.691048 10.5287 4.03029 1.49548 1.966 0 -2213.31 0.5 -2209.28 1 -2210.77
|
||||
2120 10.2084 6.13211 0.333377 0.690971 10.5254 4.0297 1.4949 1.966 0 -2213.31 0.5 -2209.28 1 -2210.77
|
||||
2140 10.1208 6.07103 0.332855 0.689009 10.4416 4.0146 1.47985 1.96601 0 -2213.31 0.499998 -2209.29 1 -2210.77
|
||||
2160 8.62177 5.00813 0.323257 0.652414 9.01598 3.75933 1.22555 1.96694 0 -2213.31 0.500016 -2209.55 1 -2210.77
|
||||
2180 2.95223 1.29528 0.236832 0.265951 0.265951 2.52594 0 2.08787 0 -2213.31 0.507924 -2210.88 1 -2210.79
|
||||
2200 0.960646 0.349523 0.173565 0.203148 0.203148 2.52524 0 2.24095 0 -2213.32 0.505671 -2211.35 1 -2210.79
|
||||
2220 0.405569 0.059463 0.103759 0.131658 0.131658 2.52247 0 2.23822 0 -2213.33 0.490478 -2211.49 1 -2210.81
|
||||
2240 0.358252 0.105699 0.0522882 0.0680958 0.0680958 2.51896 0 2.23869 0 -2213.34 0.4963 -2211.42 1 -2210.82
|
||||
2260 0.135058 0.0667444 0.0406034 0.0494972 0.0494972 2.51864 0 2.25231 0 -2213.34 0.499907 -2211.41 1 -2210.82
|
||||
2280 0.119565 0.0661889 0.0256169 0.0313618 0.0313618 2.51823 0 2.25889 0 -2213.34 0.500182 -2211.41 1 -2210.82
|
||||
2300 0.0842853 0.0464771 0.0212474 0.0260478 0.0260478 2.51814 0 2.26099 0 -2213.34 0.500128 -2211.41 1 -2210.82
|
||||
Climbing replica = 3
|
||||
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
|
||||
2300 0.0842853 0.0464771 0.0212474 0.0260478 0.0260478 2.51814 0 2.26099 0 -2213.34 0.500128 -2211.41 1 -2210.82
|
||||
2320 0.0842666 0.0464656 0.0212473 0.0260477 0.0260477 2.51814 0 2.26099 0 -2213.34 0.500128 -2211.41 1 -2210.82
|
||||
2340 0.0837842 0.04617 0.0212455 0.0260455 0.0260455 2.51814 0 2.26099 0 -2213.34 0.500128 -2211.41 1 -2210.82
|
||||
2360 0.074964 0.0407291 0.0212113 0.026004 0.026004 2.51814 0 2.26102 0 -2213.34 0.500131 -2211.41 1 -2210.82
|
||||
2380 0.0367864 0.0172307 0.0205054 0.025147 0.025147 2.51813 0 2.26154 0 -2213.34 0.500166 -2211.41 1 -2210.82
|
||||
2400 0.0514076 0.0285844 0.0112449 0.013903 0.013903 2.518 0 2.26706 0 -2213.34 0.500245 -2211.41 1 -2210.82
|
||||
2415 0.00956962 0.0017633 0.00710127 0.00887173 0.00887173 2.51796 0 2.26996 0 -2213.34 0.500288 -2211.42 1 -2210.82
|
||||
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
|
||||
2250 1.02668 0.231587 0.333397 0.402399 1.02688 0.535566 0.523543 1.74202 0 -2213.31 0.5 -2212.77 1 -2213.3
|
||||
2270 1.02655 0.231563 0.333377 0.402367 1.02675 0.53556 0.523538 1.74202 0 -2213.31 0.5 -2212.77 1 -2213.3
|
||||
2290 1.02324 0.230939 0.332855 0.401554 1.02344 0.535423 0.523408 1.74201 0 -2213.31 0.499999 -2212.77 1 -2213.3
|
||||
2310 0.962197 0.219348 0.323371 0.386758 0.962414 0.532957 0.521076 1.74185 0 -2213.31 0.499974 -2212.78 1 -2213.3
|
||||
2330 0.347275 0.0608878 0.240338 0.268402 0.347942 0.514008 0.503436 1.74059 0 -2213.31 0.49951 -2212.8 1 -2213.3
|
||||
2350 0.343751 0.0639803 0.121885 0.113218 0.344074 0.510887 0.511593 1.74046 0 -2213.33 0.496403 -2212.82 1 -2213.33
|
||||
2370 0.0799157 0.0136883 0.0704584 0.0605622 0.0798817 0.510054 0.510156 1.74531 0 -2213.34 0.49861 -2212.83 1 -2213.34
|
||||
2390 0.0325862 0.00467599 0.0301488 0.0250515 0.0325966 0.510002 0.510065 1.74339 0 -2213.34 0.501291 -2212.83 1 -2213.34
|
||||
2410 0.0277898 0.00427192 0.0193737 0.0205939 0.0278062 0.510058 0.510069 1.74283 0 -2213.34 0.49996 -2212.83 1 -2213.34
|
||||
2430 0.0115472 0.00143779 0.00458108 0.00554618 0.0115587 0.510099 0.510098 1.74269 0 -2213.34 0.499944 -2212.83 1 -2213.34
|
||||
2431 0.00579851 0.000650075 0.00316633 0.00318128 0.00582033 0.510098 0.510097 1.74268 0 -2213.34 0.499946 -2212.83 1 -2213.34
|
||||
Climbing replica = 2
|
||||
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
|
||||
2431 0.00582033 0.000700972 0.00316633 0.00318128 0.00582033 0.510098 0.510097 1.74268 0 -2213.34 0.499946 -2212.83 1 -2213.34
|
||||
2432 0.00582033 0.000700972 0.00316633 0.00318128 0.00582033 0.510098 0.510097 1.74268 0 -2213.34 0.499946 -2212.83 1 -2213.34
|
||||
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
|
||||
2400 10.2235 6.14088 0.333397 0.560941 10.5304 4.06096 1.54124 1.96552 0 -2213.31 0.5 -2209.25 1 -2210.79
|
||||
2420 10.2201 6.1385 0.333377 0.560887 10.5271 4.06037 1.54065 1.96552 0 -2213.31 0.5 -2209.25 1 -2210.79
|
||||
2440 10.1323 6.07713 0.332855 0.559496 10.4429 4.04524 1.52554 1.96552 0 -2213.31 0.5 -2209.26 1 -2210.79
|
||||
2460 8.62948 5.00926 0.323256 0.533609 9.01248 3.78943 1.27028 1.96637 0 -2213.31 0.500041 -2209.52 1 -2210.79
|
||||
2480 2.97111 1.29084 0.236868 0.275829 0.275829 2.51426 0 2.08784 0 -2213.31 0.507861 -2210.86 1 -2210.8
|
||||
2500 0.959443 0.351175 0.173619 0.172681 0.172681 2.51292 0 2.24331 0 -2213.32 0.50556 -2211.33 1 -2210.81
|
||||
2520 0.38588 0.0603714 0.103802 0.0912192 0.0912192 2.51462 0 2.24375 0 -2213.33 0.491583 -2211.47 1 -2210.81
|
||||
2540 0.288587 0.0726165 0.0538558 0.0609575 0.0609575 2.51719 0 2.24671 0 -2213.34 0.497432 -2211.41 1 -2210.82
|
||||
2560 0.202676 0.106656 0.0382176 0.0309594 0.0309594 2.51749 0 2.26086 0 -2213.34 0.500857 -2211.41 1 -2210.82
|
||||
2580 0.0429794 0.0221957 0.0299599 0.0238534 0.0238534 2.51766 0 2.26336 0 -2213.34 0.500746 -2211.41 1 -2210.82
|
||||
2600 0.0322687 0.0175135 0.015823 0.0127789 0.0127789 2.51787 0 2.26631 0 -2213.34 0.499901 -2211.42 1 -2210.82
|
||||
Climbing replica = 3
|
||||
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
|
||||
2600 0.0322687 0.0175135 0.015823 0.0127789 0.0127789 2.51787 0 2.26631 0 -2213.34 0.499901 -2211.42 1 -2210.82
|
||||
2620 0.0322623 0.0175093 0.0158229 0.0127789 0.0127789 2.51787 0 2.26631 0 -2213.34 0.499901 -2211.42 1 -2210.82
|
||||
2640 0.0320965 0.0174025 0.0158216 0.0127778 0.0127778 2.51787 0 2.26631 0 -2213.34 0.499902 -2211.42 1 -2210.82
|
||||
2660 0.0290885 0.0154397 0.0157959 0.0127563 0.0127563 2.51787 0 2.26634 0 -2213.34 0.499906 -2211.42 1 -2210.82
|
||||
2680 0.0155258 0.00477329 0.0153023 0.0123506 0.0123506 2.51787 0 2.26679 0 -2213.34 0.499984 -2211.42 1 -2210.82
|
||||
2700 0.0211868 0.0104682 0.00817366 0.00669815 0.00669815 2.51792 0 2.27114 0 -2213.34 0.500275 -2211.42 1 -2210.82
|
||||
2705 0.00670979 0.00350172 0.00300281 0.00258959 0.00258959 2.51794 0 2.2734 0 -2213.34 0.500053 -2211.42 1 -2210.82
|
||||
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
|
||||
2550 1.07249 0.264594 0.333397 0.740445 1.07301 0.55072 0.49949 1.74628 0 -2213.31 0.5 -2212.76 1 -2213.26
|
||||
2570 1.07236 0.264567 0.333377 0.740341 1.07287 0.550714 0.499486 1.74628 0 -2213.31 0.5 -2212.76 1 -2213.26
|
||||
2590 1.06883 0.263852 0.332855 0.737674 1.06935 0.550563 0.499399 1.74626 0 -2213.31 0.500002 -2212.76 1 -2213.26
|
||||
2610 1.00377 0.250543 0.323364 0.688819 1.00431 0.547846 0.497813 1.74601 0 -2213.31 0.500031 -2212.76 1 -2213.26
|
||||
2630 0.364976 0.0625081 0.239814 0.325576 0.366173 0.527038 0.484594 1.74336 0 -2213.31 0.500503 -2212.79 1 -2213.27
|
||||
2650 0.382696 0.0730307 0.125706 0.244586 0.382887 0.515802 0.504716 1.74258 0 -2213.33 0.499732 -2212.82 1 -2213.32
|
||||
2670 0.104285 0.0162542 0.0376625 0.0582349 0.106022 0.511355 0.510917 1.75709 0 -2213.34 0.50184 -2212.83 1 -2213.34
|
||||
2690 0.0616293 0.00845784 0.0222288 0.05303 0.0634796 0.510718 0.510407 1.75285 0 -2213.34 0.502132 -2212.83 1 -2213.34
|
||||
2710 0.0256004 0.00437569 0.00763474 0.0256004 0.0219846 0.510215 0.510159 1.74627 0 -2213.34 0.501154 -2212.83 1 -2213.34
|
||||
2730 0.00960281 0.00140235 0.00304618 0.00745892 0.00973351 0.510142 0.510128 1.74469 0 -2213.34 0.500025 -2212.83 1 -2213.34
|
||||
Climbing replica = 2
|
||||
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
|
||||
2730 0.00973351 0.0016775 0.00304618 0.00745892 0.00973351 0.510142 0.510128 1.74469 0 -2213.34 0.500025 -2212.83 1 -2213.34
|
||||
2731 0.00973351 0.0016775 0.00304618 0.00745892 0.00973351 0.510142 0.510128 1.74469 0 -2213.34 0.500025 -2212.83 1 -2213.34
|
||||
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
|
||||
2700 10.4043 6.30602 0.333397 0.712523 10.6906 4.14369 1.62341 2.00092 0 -2213.31 0.5 -2209.16 1 -2210.79
|
||||
2720 10.4008 6.30356 0.333377 0.712453 10.6872 4.14308 1.6228 2.00092 0 -2213.31 0.5 -2209.16 1 -2210.79
|
||||
2740 10.3102 6.24014 0.332855 0.710664 10.6 4.1274 1.60719 2.00091 0 -2213.31 0.500002 -2209.18 1 -2210.79
|
||||
2760 8.76124 5.13831 0.323254 0.677236 9.11961 3.8629 1.34375 2.00163 0 -2213.31 0.500076 -2209.45 1 -2210.79
|
||||
2780 3.03032 1.32078 0.236853 0.270629 0.270629 2.50926 0 2.12106 0 -2213.31 0.508274 -2210.81 1 -2210.8
|
||||
2800 0.959411 0.341284 0.173572 0.157402 0.157402 2.51044 0 2.2733 0 -2213.32 0.507033 -2211.3 1 -2210.81
|
||||
2820 0.383219 0.0557002 0.103892 0.0832242 0.0832242 2.51371 0 2.26292 0 -2213.33 0.49384 -2211.46 1 -2210.81
|
||||
2840 0.298418 0.0764882 0.0533911 0.0445197 0.0445197 2.51688 0 2.25172 0 -2213.34 0.497224 -2211.42 1 -2210.82
|
||||
2860 0.102174 0.0499693 0.0410915 0.028773 0.028773 2.5172 0 2.26291 0 -2213.34 0.500215 -2211.41 1 -2210.82
|
||||
2880 0.088089 0.0494011 0.0259378 0.0180907 0.0180907 2.51764 0 2.26622 0 -2213.34 0.500173 -2211.41 1 -2210.82
|
||||
2900 0.024413 0.00815881 0.024413 0.0170138 0.0170138 2.51768 0 2.26655 0 -2213.34 0.500154 -2211.41 1 -2210.82
|
||||
Climbing replica = 3
|
||||
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
|
||||
2900 0.024413 0.00815881 0.024413 0.0170138 0.0170138 2.51768 0 2.26655 0 -2213.34 0.500154 -2211.41 1 -2210.82
|
||||
2920 0.024413 0.00815732 0.024413 0.0170137 0.0170137 2.51768 0 2.26655 0 -2213.34 0.500154 -2211.41 1 -2210.82
|
||||
2940 0.0244109 0.00811882 0.0244109 0.0170123 0.0170123 2.51768 0 2.26655 0 -2213.34 0.500154 -2211.41 1 -2210.82
|
||||
2960 0.024372 0.00741607 0.024372 0.0169854 0.0169854 2.51768 0 2.26656 0 -2213.34 0.500153 -2211.41 1 -2210.82
|
||||
2980 0.0236779 0.00193974 0.0236779 0.0165065 0.0165065 2.51769 0 2.26673 0 -2213.34 0.500151 -2211.41 1 -2210.82
|
||||
3000 0.0125045 0.00465071 0.0125045 0.00879736 0.00879736 2.51787 0 2.27026 0 -2213.34 0.500225 -2211.42 1 -2210.82
|
||||
3003 0.00734388 0.00280677 0.00696949 0.00497533 0.00497533 2.51792 0 2.27235 0 -2213.34 0.500255 -2211.42 1 -2210.82
|
||||
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
|
||||
2850 1.02576 0.227789 0.333397 0.520132 1.02731 0.547543 0.502429 1.72979 0 -2213.31 0.5 -2212.76 1 -2213.26
|
||||
2870 1.02564 0.227765 0.333377 0.5201 1.02719 0.547538 0.502424 1.72979 0 -2213.31 0.5 -2212.76 1 -2213.26
|
||||
2890 1.02243 0.227154 0.332855 0.519286 1.02399 0.547401 0.502311 1.72979 0 -2213.31 0.499998 -2212.76 1 -2213.26
|
||||
2910 0.963356 0.215807 0.323376 0.504337 0.964997 0.544937 0.500275 1.72976 0 -2213.31 0.499959 -2212.76 1 -2213.26
|
||||
2930 0.36698 0.0621231 0.240717 0.339068 0.370777 0.525273 0.486264 1.73106 0 -2213.31 0.499259 -2212.79 1 -2213.27
|
||||
2950 0.325241 0.0658099 0.120377 0.174695 0.325454 0.514627 0.506087 1.74593 0 -2213.33 0.498611 -2212.82 1 -2213.32
|
||||
2970 0.0833702 0.0131246 0.0364962 0.0514897 0.0875782 0.511304 0.510779 1.75544 0 -2213.34 0.504295 -2212.83 1 -2213.34
|
||||
2990 0.0672459 0.0101732 0.0292887 0.0479852 0.0672612 0.510291 0.51028 1.74401 0 -2213.34 0.499509 -2212.83 1 -2213.34
|
||||
3010 0.0280737 0.00215786 0.0131924 0.0280737 0.0239316 0.510147 0.510129 1.74333 0 -2213.34 0.499514 -2212.83 1 -2213.34
|
||||
3018 0.00859213 0.000860338 0.00413808 0.00492247 0.00861342 0.510123 0.510119 1.74332 0 -2213.34 0.499622 -2212.83 1 -2213.34
|
||||
Climbing replica = 2
|
||||
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
|
||||
3018 0.00861342 0.000859006 0.00413808 0.00492247 0.00861342 0.510123 0.510119 1.74332 0 -2213.34 0.499622 -2212.83 1 -2213.34
|
||||
3019 0.00861342 0.000859006 0.00413808 0.00492247 0.00861342 0.510123 0.510119 1.74332 0 -2213.34 0.499622 -2212.83 1 -2213.34
|
||||
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
|
||||
3000 9.69974 5.72119 0.333397 1.03445 10.0369 3.86161 1.31734 1.9417 0 -2213.31 0.5 -2209.45 1 -2210.76
|
||||
3020 9.69666 5.71904 0.333377 1.0343 10.034 3.86108 1.31682 1.9417 0 -2213.31 0.5 -2209.45 1 -2210.76
|
||||
3040 9.61772 5.66396 0.332855 1.03045 9.95898 3.84745 1.30333 1.9417 0 -2213.31 0.5 -2209.46 1 -2210.76
|
||||
3060 8.2604 4.70104 0.323267 0.95884 8.67957 3.61585 1.07424 1.94241 0 -2213.31 0.500054 -2209.69 1 -2210.77
|
||||
3080 2.82078 1.21278 0.237028 0.306129 0.306129 2.5258 0 2.0574 0 -2213.31 0.508181 -2210.96 1 -2210.79
|
||||
3100 0.948828 0.346323 0.173671 0.193772 0.193772 2.52607 0 2.21131 0 -2213.32 0.505566 -2211.41 1 -2210.79
|
||||
3120 0.407957 0.0602332 0.103631 0.140457 0.140457 2.52346 0 2.2191 0 -2213.33 0.488574 -2211.55 1 -2210.8
|
||||
3140 0.364612 0.102646 0.0523422 0.108105 0.108105 2.51928 0 2.23191 0 -2213.34 0.494133 -2211.44 1 -2210.82
|
||||
3160 0.137524 0.0697319 0.0405944 0.0516647 0.0516647 2.51879 0 2.2475 0 -2213.34 0.49884 -2211.42 1 -2210.82
|
||||
3180 0.121252 0.0666785 0.0256245 0.0323847 0.0323847 2.51829 0 2.25652 0 -2213.34 0.499961 -2211.42 1 -2210.82
|
||||
3200 0.0858341 0.047264 0.0212534 0.0268825 0.0268825 2.51818 0 2.25906 0 -2213.34 0.499925 -2211.42 1 -2210.82
|
||||
Climbing replica = 3
|
||||
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
|
||||
3200 0.0858341 0.047264 0.0212534 0.0268825 0.0268825 2.51818 0 2.25906 0 -2213.34 0.499925 -2211.42 1 -2210.82
|
||||
3220 0.0858151 0.0472524 0.0212533 0.0268824 0.0268824 2.51818 0 2.25906 0 -2213.34 0.499925 -2211.42 1 -2210.82
|
||||
3240 0.085325 0.0469521 0.0212515 0.0268802 0.0268802 2.51818 0 2.25906 0 -2213.34 0.499925 -2211.42 1 -2210.82
|
||||
3260 0.0763647 0.0414249 0.0212174 0.0268374 0.0268374 2.51818 0 2.25909 0 -2213.34 0.499928 -2211.42 1 -2210.82
|
||||
3280 0.0373586 0.0171503 0.0205115 0.0259547 0.0259547 2.51817 0 2.25968 0 -2213.34 0.499969 -2211.42 1 -2210.82
|
||||
3300 0.0525021 0.0291791 0.0112418 0.0143847 0.0143847 2.51801 0 2.26611 0 -2213.34 0.500148 -2211.42 1 -2210.82
|
||||
3315 0.00985993 0.00176473 0.00709388 0.00921546 0.00921546 2.51797 0 2.2694 0 -2213.34 0.500243 -2211.42 1 -2210.82
|
||||
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
|
||||
2450 0.993099 0.219189 0.402399 0.299711 0.9931 0.511368 0.52034 1.77348 0 -2213.3 0.5 -2212.78 1 -2213.3
|
||||
2470 0.992973 0.219166 0.402367 0.299693 0.992974 0.511363 0.520335 1.77348 0 -2213.3 0.5 -2212.78 1 -2213.3
|
||||
2490 0.989735 0.218564 0.401554 0.299221 0.989735 0.511243 0.520204 1.77347 0 -2213.3 0.499999 -2212.78 1 -2213.3
|
||||
2510 0.929951 0.207364 0.386757 0.29067 0.929952 0.50909 0.51786 1.77329 0 -2213.3 0.499981 -2212.79 1 -2213.3
|
||||
2530 0.311709 0.0591171 0.26832 0.219457 0.311721 0.49341 0.500071 1.77158 0 -2213.3 0.499654 -2212.81 1 -2213.31
|
||||
2550 0.329861 0.0581088 0.116527 0.112332 0.329932 0.509482 0.507808 1.75105 0 -2213.33 0.501354 -2212.82 1 -2213.33
|
||||
2570 0.0732633 0.0107973 0.0723075 0.0248689 0.0737526 0.509227 0.510943 1.75093 0 -2213.34 0.502102 -2212.83 1 -2213.34
|
||||
2590 0.0537146 0.00771337 0.0204217 0.0153441 0.0537728 0.510146 0.510177 1.74063 0 -2213.34 0.498757 -2212.83 1 -2213.34
|
||||
2610 0.0165171 0.0013944 0.00731874 0.00722755 0.0165147 0.510092 0.510095 1.74163 0 -2213.34 0.499642 -2212.83 1 -2213.34
|
||||
2620 0.00850767 0.00125433 0.00334354 0.00416019 0.00855943 0.510094 0.510092 1.74235 0 -2213.34 0.500172 -2212.83 1 -2213.34
|
||||
Climbing replica = 2
|
||||
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
|
||||
2620 0.00855943 0.00125025 0.00334354 0.00416019 0.00855943 0.510094 0.510092 1.74235 0 -2213.34 0.500172 -2212.83 1 -2213.34
|
||||
2621 0.00855943 0.00125025 0.00334354 0.00416019 0.00855943 0.510094 0.510092 1.74235 0 -2213.34 0.500172 -2212.83 1 -2213.34
|
||||
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
|
||||
2700 1.06077 0.264354 0.402399 0.530036 1.06107 0.538798 0.471977 1.76907 0 -2213.3 0.5 -2212.76 1 -2213.23
|
||||
2720 1.06064 0.264327 0.402367 0.530007 1.06094 0.538793 0.471973 1.76907 0 -2213.3 0.5 -2212.76 1 -2213.23
|
||||
2740 1.05725 0.263625 0.401554 0.529264 1.05755 0.538653 0.47185 1.76905 0 -2213.3 0.500004 -2212.76 1 -2213.23
|
||||
2760 0.994796 0.250596 0.386764 0.515813 0.99511 0.536133 0.469656 1.76872 0 -2213.3 0.500086 -2212.76 1 -2213.23
|
||||
2780 0.404941 0.0701096 0.268704 0.404941 0.370314 0.516704 0.455927 1.76436 0 -2213.3 0.501563 -2212.78 1 -2213.24
|
||||
2800 0.337868 0.0612732 0.107069 0.176834 0.33791 0.515031 0.499538 1.75826 0 -2213.33 0.504663 -2212.82 1 -2213.32
|
||||
2820 0.0855987 0.0138592 0.0699199 0.0737132 0.0872703 0.51004 0.510006 1.76565 0 -2213.34 0.501259 -2212.83 1 -2213.34
|
||||
2840 0.0807166 0.011249 0.0360377 0.0510637 0.0808097 0.510304 0.510123 1.74392 0 -2213.34 0.500983 -2212.83 1 -2213.34
|
||||
2860 0.0153061 0.00168927 0.0106301 0.0153061 0.0154766 0.510175 0.510069 1.74465 0 -2213.34 0.500234 -2212.83 1 -2213.34
|
||||
2874 0.00846157 0.000819038 0.00367139 0.0076394 0.00846576 0.510119 0.510095 1.74353 0 -2213.34 0.499829 -2212.83 1 -2213.34
|
||||
Climbing replica = 2
|
||||
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
|
||||
2874 0.00846576 0.000818597 0.00367139 0.0076394 0.00846576 0.510119 0.510095 1.74353 0 -2213.34 0.499829 -2212.83 1 -2213.34
|
||||
2875 0.00846576 0.000818597 0.00367139 0.0076394 0.00846576 0.510119 0.510095 1.74353 0 -2213.34 0.499829 -2212.83 1 -2213.34
|
||||
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
|
||||
2950 1.01375 0.227712 0.402399 0.410783 1.01377 0.519697 0.490944 1.8246 0 -2213.3 0.5 -2212.78 1 -2213.27
|
||||
2970 1.01362 0.227687 0.402367 0.410747 1.01364 0.519693 0.490939 1.8246 0 -2213.3 0.5 -2212.78 1 -2213.27
|
||||
2990 1.0103 0.227052 0.401554 0.409841 1.01032 0.519567 0.490814 1.82458 0 -2213.3 0.500003 -2212.78 1 -2213.27
|
||||
3010 0.949127 0.215248 0.386756 0.393552 0.949146 0.517305 0.48857 1.82413 0 -2213.3 0.500056 -2212.78 1 -2213.27
|
||||
3030 0.326309 0.061663 0.268408 0.297216 0.326309 0.500699 0.472314 1.81726 0 -2213.3 0.501038 -2212.8 1 -2213.27
|
||||
3050 0.332946 0.0600054 0.114537 0.162865 0.334055 0.510685 0.500574 1.75605 0 -2213.33 0.50719 -2212.82 1 -2213.32
|
||||
3070 0.0722203 0.0108067 0.0711354 0.0293276 0.0731129 0.509283 0.510779 1.75008 0 -2213.34 0.501912 -2212.83 1 -2213.34
|
||||
3090 0.060973 0.00929441 0.024278 0.0415372 0.0610094 0.510177 0.510156 1.74196 0 -2213.34 0.498623 -2212.83 1 -2213.34
|
||||
3110 0.0251508 0.00200643 0.00825568 0.0251508 0.0201461 0.5101 0.510081 1.7422 0 -2213.34 0.49985 -2212.83 1 -2213.34
|
||||
3117 0.0086436 0.000986795 0.00355547 0.0086436 0.00832142 0.510096 0.510086 1.74244 0 -2213.34 0.500287 -2212.83 1 -2213.34
|
||||
Climbing replica = 2
|
||||
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
|
||||
3117 0.0086436 0.00115855 0.00355547 0.0086436 0.00832142 0.510096 0.510086 1.74244 0 -2213.34 0.500287 -2212.83 1 -2213.34
|
||||
3118 0.0086436 0.00115855 0.00355547 0.0086436 0.00832142 0.510096 0.510086 1.74244 0 -2213.34 0.500287 -2212.83 1 -2213.34
|
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Reference in New Issue