mirror of https://github.com/lammps/lammps.git
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2366 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
sjplimp
parent
0f29eb20fe
commit
c8632d65c6
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@ -1,120 +0,0 @@
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LAMMPS (21 May 2008)
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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 2.0 2.0 1.0 xyz 0.0 1.0 10.0 drag 1.0
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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 1.7223559 0.00098929183 1.7214314 0.015437595 101049.21
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2000 1.9986757 0.00075885378 1.9972138 0.018605636 99044.305
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3000 2.117844 0.0022972154 2.1177881 0.0290761 68969.85
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4000 2.0898816 0.0057833635 2.0933428 0.047715809 41724.713
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5000 2.0439342 4.9494163e-05 2.0417126 0.068595136 27281.204
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6000 2.0064511 0.0044083308 2.0086301 0.099885102 20425.198
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7000 2.0093135 0.00030033275 2.0073813 0.1121452 16950.524
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8000 1.9916421 0.007621323 1.9970505 0.13964337 14953.142
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9000 1.9903947 0.01453264 2.0027158 0.15594249 13489.913
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10000 1.9988985 0.0052414174 2.0019189 0.17202156 12266.498
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11000 2.00691 0.01129961 2.0159797 0.1963436 11187.939
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12000 2.023487 0.002118289 2.023357 0.19929988 10338.246
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13000 1.9848513 0.023120894 2.0057668 0.27040057 9647.688
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14000 2.0010828 0.016195647 2.0150551 0.23608408 9076.0171
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15000 1.9851734 0.02269988 2.0056676 0.30152394 8550.0935
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16000 1.9911017 0.024538799 2.0134282 0.29719998 8065.2116
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17000 2.0092834 0.013074179 2.020125 0.33224922 7611.4535
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18000 2.0039464 0.015002702 2.0167225 0.34918313 7266.7936
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19000 2.0019869 0.030678635 2.0304411 0.35155001 6969.7731
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20000 2.0248332 0.023656323 2.0462397 0.35430625 6665.3958
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21000 2.0260129 0.011469083 2.0352308 0.37670894 6451.5167
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22000 1.9932271 0.02944517 2.0204576 0.44088832 6286.6382
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23000 1.9979731 0.022604615 2.0183578 0.40240249 6093.5172
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24000 2.0256254 0.014021814 2.0373965 0.43187961 5869.4093
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25000 1.9843937 0.046591133 2.0287799 0.44796375 5709.9348
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26000 2.0101586 0.017301084 2.0252262 0.51214936 5534.8985
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27000 1.9887979 0.042607087 2.0291953 0.5364801 5383.6677
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28000 2.0273894 0.010574688 2.0357114 0.53575221 5277.3504
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29000 2.0114853 0.026487843 2.0357382 0.5019495 5183.9253
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30000 1.9850719 0.036881749 2.019748 0.6029796 5083.5559
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31000 1.9896683 0.035584301 2.0230419 0.63219014 4941.787
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32000 1.9931863 0.045315686 2.0362874 0.59040131 4851.7745
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33000 1.9857406 0.047506524 2.0310408 0.67712512 4778.4773
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34000 1.9868172 0.057482705 2.0420923 0.71724066 4683.1331
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35000 2.0166361 0.039653294 2.0540487 0.65881549 4607.7207
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36000 1.9947118 0.057664381 2.0501599 0.73270964 4500.9296
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37000 2.0026862 0.056070861 2.0565318 0.75439865 4419.1699
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38000 2.0029796 0.058127694 2.0588818 0.75965407 4349.8826
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39000 2.0123422 0.051811215 2.0619175 0.73967495 4280.3846
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40000 1.979341 0.064620417 2.0417622 0.91817043 4210.1251
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41000 1.9987965 0.048789657 2.0453653 0.77100684 4156.1718
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42000 1.9941581 0.053682864 2.0456253 0.81849452 4093.031
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43000 2.0170196 0.047788852 2.0625674 0.80410205 4049.9079
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44000 2.0256856 0.039232233 2.062667 0.75599759 4004.6084
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45000 1.9948188 0.046497265 2.0390996 0.94849943 3947.7148
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46000 1.985315 0.080755658 2.0638648 0.88383148 3925.0434
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47000 2.0102018 0.055513279 2.0634815 0.89218971 3877.3667
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48000 1.9836965 0.073263577 2.054756 1.0335461 3819.6995
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49000 2.016596 0.049424893 2.0637802 0.89744695 3789.3397
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50000 2.0091046 0.054246496 2.0611188 0.97651208 3721.2095
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Loop time of 14.0034 on 1 procs for 50000 steps with 900 atoms
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Pair time (%) = 8.39301 (59.9356)
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Neigh time (%) = 1.62176 (11.5812)
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Comm time (%) = 0.390372 (2.7877)
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Outpt time (%) = 0.311517 (2.22459)
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Other time (%) = 3.28672 (23.4709)
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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: 574 ave 574 max 574 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 6018 ave 6018 max 6018 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 6018
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Ave neighs/atom = 6.68667
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Neighbor list builds = 2802
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Dangerous builds = 0
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@ -1,120 +0,0 @@
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LAMMPS (21 May 2008)
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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 2.0 2.0 1.0 xyz 0.0 1.0 10.0 drag 1.0
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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 1.7223559 0.00098929183 1.7214314 0.015437595 101049.21
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2000 1.9986757 0.00075885378 1.9972138 0.018605636 99044.305
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3000 2.117844 0.0022972154 2.1177881 0.0290761 68969.85
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4000 2.0898816 0.0057833635 2.0933428 0.047715809 41724.713
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5000 2.0439342 4.9493696e-05 2.0417126 0.068595137 27281.204
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6000 2.0064128 0.0044188137 2.0086023 0.099926529 20425.195
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7000 2.009238 0.00046917886 2.0074747 0.11213609 16950.59
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8000 1.9949838 0.0052143802 1.9979815 0.1425616 14958.04
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9000 2.0011383 0.0069562003 2.005871 0.14834553 13504.001
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10000 1.979696 0.02095102 1.9984473 0.19710313 12322.476
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11000 1.9924355 0.020996961 2.0112186 0.19380381 11317.61
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12000 2.0174806 0.0045044349 2.0197434 0.19561004 10406.802
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13000 2.0141962 0.012098292 2.0240564 0.23000265 9574.4324
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14000 2.0117821 0.011995258 2.0215421 0.24369426 8941.3844
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15000 2.0145336 0.0075091224 2.0198044 0.27014029 8427.7465
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16000 1.9951071 0.016297672 2.009188 0.29810761 8032.5886
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17000 1.9873425 0.017851879 2.0029862 0.37277713 7672.305
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18000 2.0113338 0.011550523 2.0206495 0.31040003 7349.9335
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19000 2.0042474 0.021677746 2.0236982 0.34923741 7038.9595
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20000 2.0132671 0.01770125 2.0287314 0.34219638 6788.2687
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21000 1.9990052 0.025514077 2.0222981 0.41034791 6511.8494
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22000 1.9920265 0.034234411 2.0240476 0.447435 6265.757
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23000 1.9785405 0.033612536 2.0099547 0.48855923 6083.2627
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24000 2.0072694 0.020012143 2.0250513 0.42997092 5921.4392
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25000 1.9999409 0.025903294 2.023622 0.48047026 5734.6208
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26000 1.9957819 0.025572875 2.0191372 0.51207606 5567.496
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27000 2.0045855 0.021594009 2.0239522 0.55039179 5429.0002
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28000 2.0095018 0.031277686 2.0385467 0.53154624 5292.7192
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29000 1.9973043 0.031158435 2.0262435 0.66732668 5135.6507
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30000 2.0052408 0.043659151 2.0466719 0.54053464 5006.0454
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31000 2.0054687 0.028869471 2.0321099 0.6486529 4917.9379
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32000 2.0014648 0.039097706 2.0383386 0.63590098 4830.9602
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33000 2.0109706 0.027207161 2.0359434 0.62127582 4737.6015
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34000 1.9926472 0.053463886 2.043897 0.70086128 4628.5249
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35000 2.0042786 0.043819947 2.0458716 0.70552776 4561.5216
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||||
36000 2.0055993 0.032340095 2.035711 0.7089785 4483.1738
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||||
37000 1.9884127 0.059230504 2.0454339 0.81716796 4421.5811
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38000 2.0051674 0.045925715 2.0488651 0.7107607 4384.2193
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39000 1.985589 0.050501548 2.0338844 0.85566246 4298.1153
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||||
40000 1.9893789 0.06330525 2.0504737 0.80004664 4229.6943
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||||
41000 2.0113301 0.036227311 2.0453226 0.87163382 4148.2176
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||||
42000 1.9889787 0.05762879 2.0443975 0.76189797 4150.7988
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||||
43000 2.0165757 0.042412435 2.0567475 0.7515161 4110.7711
|
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44000 2.0115095 0.047339399 2.0566139 0.80198372 4004.5573
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45000 2.0097681 0.061366139 2.0689011 0.84636277 3915.4567
|
||||
46000 1.9952706 0.065316805 2.0583704 0.84815375 3888.9886
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||||
47000 2.0295555 0.04141762 2.0687181 0.85366092 3877.8183
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||||
48000 2.0043454 0.064491592 2.0666099 0.93867902 3831.6649
|
||||
49000 1.995415 0.078541445 2.0717394 0.86534452 3757.6528
|
||||
50000 2.0184848 0.052970859 2.0692129 1.1246952 3732.4184
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Loop time of 30.607 on 4 procs for 50000 steps with 900 atoms
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Pair time (%) = 2.29298 (7.49168)
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Neigh time (%) = 0.420455 (1.37372)
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Comm time (%) = 15.7757 (51.5429)
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Outpt time (%) = 0.357466 (1.16792)
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Other time (%) = 11.7603 (38.4238)
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Nlocal: 225 ave 243 max 213 min
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Histogram: 1 1 0 0 1 0 0 0 0 1
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Nghost: 321.5 ave 334 max 315 min
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Histogram: 1 1 1 0 0 0 0 0 0 1
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Neighs: 1507.5 ave 1590 max 1436 min
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Histogram: 1 1 0 0 0 0 1 0 0 1
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Total # of neighbors = 6030
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Ave neighs/atom = 6.7
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Neighbor list builds = 2800
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Dangerous builds = 0
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@ -0,0 +1,120 @@
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LAMMPS (9 Jan 2009)
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# Big colloid particles and small LJ particles
|
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|
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units lj
|
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atom_style atomic
|
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dimension 2
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|
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lattice sq 0.01
|
||||
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
|
||||
Created 900 atoms
|
||||
|
||||
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
|
||||
|
||||
velocity all create 1.44 87287 loop geom
|
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|
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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
|
||||
communicate multi
|
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|
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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
|
||||
pair_coeff 1 2 5.0 1.0 5.0 0.0 7.0
|
||||
pair_coeff 2 2 10.0 1.0 0.0 0.0 2.5
|
||||
|
||||
fix 1 all npt 2.0 2.0 1.0 xyz 0.0 1.0 10.0 drag 1.0
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fix 2 all enforce2d
|
||||
|
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dump 1 all atom 200 dump.colloid
|
||||
|
||||
thermo_style custom step temp epair etotal press vol
|
||||
thermo 1000
|
||||
|
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timestep 0.005
|
||||
|
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run 50000
|
||||
Memory usage per processor = 1.84805 Mbytes
|
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Step Temp E_pair TotEng Press Volume
|
||||
0 1.44 -2.2136534e-06 1.4383978 0.014383923 90000
|
||||
1000 1.7234872 0.00099573088 1.722568 0.015516409 101033.02
|
||||
2000 1.9974361 0.0027373053 1.9979541 0.018869215 99044.293
|
||||
3000 2.116115 0.0064857798 2.1202495 0.029970575 68999.265
|
||||
4000 2.0978894 0.0081401736 2.1036985 0.049192217 41664.559
|
||||
5000 2.0428684 -0.00010722124 2.0404914 0.069391752 27239.613
|
||||
6000 2.0019359 0.0031629011 2.0028745 0.094013179 20369.423
|
||||
7000 1.9859909 0.0083584339 1.9921427 0.11907542 16950.719
|
||||
8000 1.9832826 0.019951056 2.00103 0.15009141 14934.808
|
||||
9000 2.007585 0.0072375678 2.012592 0.14953527 13558.338
|
||||
10000 2.0259435 0.0016337814 2.0253262 0.15637743 12401.031
|
||||
11000 2.0105051 0.014904466 2.0231757 0.19705414 11328.74
|
||||
12000 2.0093272 0.0070162508 2.0141109 0.20057013 10443.614
|
||||
13000 2.0172025 0.0044248294 2.019386 0.21618275 9663.6577
|
||||
14000 1.9885379 0.035054758 2.0213832 0.27344 9045.3635
|
||||
15000 1.998542 0.032944317 2.0292657 0.2882141 8531.3574
|
||||
16000 2.0270967 0.010374314 2.0352187 0.28692376 8063.0829
|
||||
17000 2.0087212 0.019376821 2.0258661 0.29693187 7715.1446
|
||||
18000 2.0095494 0.017859203 2.0251758 0.32216506 7309.0033
|
||||
19000 2.0006512 0.029832513 2.0282608 0.34920287 6963.1205
|
||||
20000 1.9965962 0.039618087 2.0339959 0.3770502 6702.7378
|
||||
21000 1.9980353 0.042083707 2.037899 0.39610541 6492.7199
|
||||
22000 2.0224195 0.018472461 2.0386448 0.39700798 6267.6418
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||||
23000 2.0048375 0.034993203 2.0376031 0.46759268 6041.2459
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24000 1.9910883 0.049603243 2.0384792 0.51773615 5822.59
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||||
25000 2.0126414 0.039074684 2.0494798 0.47641523 5662.4045
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26000 2.0242174 0.029277444 2.0512457 0.47905687 5549.7868
|
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27000 1.9950956 0.052523414 2.0454023 0.53068138 5421.5395
|
||||
28000 1.981477 0.058076755 2.0373521 0.53959851 5275.8228
|
||||
29000 2.0024747 0.038320732 2.0385705 0.52224452 5134.06
|
||||
30000 2.0007792 0.047760615 2.0463167 0.63145756 5036.1307
|
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31000 2.0019036 0.055940559 2.0556198 0.59651016 4926.361
|
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32000 1.9934484 0.060276128 2.0515096 0.64266026 4830.4621
|
||||
33000 1.9908726 0.063870788 2.0525313 0.69586484 4739.2709
|
||||
34000 2.0073498 0.053511449 2.0586308 0.6149679 4675.1487
|
||||
35000 2.0303562 0.03519066 2.0632909 0.62989508 4584.6423
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||||
36000 2.0056438 0.061207778 2.0646231 0.67282363 4486.0405
|
||||
37000 1.9973662 0.071703731 2.0668506 0.70279674 4403.9761
|
||||
38000 2.0141467 0.061219376 2.0731281 0.76079208 4350.9674
|
||||
39000 2.0220074 0.047129374 2.0668901 0.70712043 4303.3537
|
||||
40000 2.0429464 0.038774254 2.0794508 0.69745869 4217.7011
|
||||
41000 2.013036 0.07198376 2.082783 0.79269295 4161.6299
|
||||
42000 2.0336931 0.04101004 2.0724435 0.74401743 4125.1756
|
||||
43000 1.9944078 0.07334152 2.0655333 0.8718649 4069.478
|
||||
44000 1.969516 0.10437628 2.0717039 0.91962914 3989.4169
|
||||
45000 1.9881846 0.09799424 2.0839697 0.88896958 3960.0161
|
||||
46000 1.9698174 0.12257187 2.0902006 1.0056165 3898.8593
|
||||
47000 2.0088631 0.07294967 2.0795807 0.91234274 3860.7266
|
||||
48000 1.9900847 0.090683919 2.0785574 1.030267 3828.8677
|
||||
49000 1.979942 0.089347932 2.06709 0.89972418 3792.6116
|
||||
50000 2.0021028 0.083091671 2.0829699 0.92297934 3745.8376
|
||||
Loop time of 13.5143 on 1 procs for 50000 steps with 900 atoms
|
||||
|
||||
Pair time (%) = 7.8538 (58.1148)
|
||||
Neigh time (%) = 1.59334 (11.79)
|
||||
Comm time (%) = 0.389846 (2.8847)
|
||||
Outpt time (%) = 0.347339 (2.57016)
|
||||
Other time (%) = 3.32996 (24.6403)
|
||||
|
||||
Nlocal: 900 ave 900 max 900 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 498 ave 498 max 498 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 6196 ave 6196 max 6196 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 6196
|
||||
Ave neighs/atom = 6.88444
|
||||
Neighbor list builds = 2769
|
||||
Dangerous builds = 0
|
||||
|
|
@ -0,0 +1,120 @@
|
|||
LAMMPS (9 Jan 2009)
|
||||
# Big colloid particles and small LJ particles
|
||||
|
||||
units lj
|
||||
atom_style atomic
|
||||
dimension 2
|
||||
|
||||
lattice sq 0.01
|
||||
Lattice spacing in x,y,z = 10 10 10
|
||||
region box block 0 30 0 30 -0.5 0.5
|
||||
create_box 2 box
|
||||
Created orthogonal box = (0 0 -5) to (300 300 5)
|
||||
2 by 2 by 1 processor grid
|
||||
create_atoms 1 box
|
||||
Created 900 atoms
|
||||
|
||||
set group all type/fraction 2 0.96 23984
|
||||
861 settings made for type/fraction
|
||||
|
||||
mass 1 9
|
||||
mass 2 1
|
||||
|
||||
velocity all create 1.44 87287 loop geom
|
||||
|
||||
# multi neighbor and comm for efficiency
|
||||
|
||||
neighbor 1 multi
|
||||
neigh_modify delay 0
|
||||
communicate multi
|
||||
|
||||
# colloid potential
|
||||
|
||||
pair_style colloid 12.5
|
||||
pair_coeff 1 1 1.0 1.0 5.0 5.0 12.5
|
||||
pair_coeff 1 2 5.0 1.0 5.0 0.0 7.0
|
||||
pair_coeff 2 2 10.0 1.0 0.0 0.0 2.5
|
||||
|
||||
fix 1 all npt 2.0 2.0 1.0 xyz 0.0 1.0 10.0 drag 1.0
|
||||
fix 2 all enforce2d
|
||||
|
||||
dump 1 all atom 200 dump.colloid
|
||||
|
||||
thermo_style custom step temp epair etotal press vol
|
||||
thermo 1000
|
||||
|
||||
timestep 0.005
|
||||
|
||||
run 50000
|
||||
Memory usage per processor = 1.72729 Mbytes
|
||||
Step Temp E_pair TotEng Press Volume
|
||||
0 1.44 -2.2136534e-06 1.4383978 0.014383923 90000
|
||||
1000 1.7234872 0.00099573088 1.722568 0.015516409 101033.02
|
||||
2000 1.9974361 0.0027373053 1.9979541 0.018869215 99044.293
|
||||
3000 2.116115 0.0064857798 2.1202495 0.029970575 68999.265
|
||||
4000 2.0978894 0.0081401739 2.1036985 0.049192217 41664.559
|
||||
5000 2.0428684 -0.00010721795 2.0404914 0.069391752 27239.613
|
||||
6000 2.0019425 0.0031728852 2.002891 0.094016766 20369.427
|
||||
7000 1.9828854 0.011207105 1.9918893 0.1199569 16949.713
|
||||
8000 1.9870461 0.011407921 1.9962462 0.13595355 14937.99
|
||||
9000 2.0085955 0.0027457564 2.0091095 0.15136502 13514.043
|
||||
10000 2.0238258 -0.0021763313 2.0194008 0.15758682 12357.414
|
||||
11000 2.0241766 0.0039986104 2.0259261 0.18329195 11332.747
|
||||
12000 2.004613 0.015391976 2.0177776 0.21538687 10470.543
|
||||
13000 1.9815879 0.036006594 2.0153927 0.24919811 9695.0898
|
||||
14000 2.0024493 0.013710169 2.0139345 0.25566922 8985.1219
|
||||
15000 2.0043484 0.015214665 2.017336 0.27202849 8433.6955
|
||||
16000 2.0007065 0.03736609 2.0358496 0.31398062 7977.3796
|
||||
17000 1.9974488 0.035224172 2.0304536 0.3323164 7632.0346
|
||||
18000 1.9822094 0.052533381 2.0325403 0.37760822 7337.8994
|
||||
19000 1.9833033 0.046831681 2.0279314 0.36661606 7031.4607
|
||||
20000 2.0225167 0.0097272078 2.0299966 0.34334951 6731.6068
|
||||
21000 2.0036051 0.027880451 2.0292593 0.39374216 6461.4285
|
||||
22000 2.0022247 0.032498478 2.0324985 0.43373127 6236.6369
|
||||
23000 2.0125715 0.028394062 2.0387293 0.41815378 6053.4071
|
||||
24000 2.021757 0.022936152 2.0424468 0.44080828 5873.0216
|
||||
25000 2.0024031 0.04338606 2.0435643 0.45167645 5718.7978
|
||||
26000 2.0166444 0.027021639 2.0414253 0.47976045 5577.4503
|
||||
27000 1.9900556 0.055208774 2.0430532 0.54869714 5439.5717
|
||||
28000 2.0188715 0.028299318 2.0449276 0.49992186 5295.0928
|
||||
29000 1.9792633 0.061723057 2.0387871 0.59696941 5182.4028
|
||||
30000 2.0056051 0.043115969 2.0464926 0.57166482 5039.9187
|
||||
31000 1.9961677 0.049238121 2.0431878 0.59159988 4902.7896
|
||||
32000 2.0319099 0.02358262 2.0532348 0.5628705 4802.0848
|
||||
33000 2.0170639 0.037400766 2.0522235 0.603712 4727.3304
|
||||
34000 1.9852792 0.073907076 2.0569804 0.65848142 4654.7451
|
||||
35000 1.9613793 0.10469406 2.0638941 0.82771607 4574.4168
|
||||
36000 1.9947309 0.065174832 2.0576893 0.67622787 4509.7284
|
||||
37000 2.0122054 0.050098921 2.0600685 0.69670069 4424.3456
|
||||
38000 1.9955683 0.068611225 2.0619622 0.76891502 4350.6543
|
||||
39000 1.9918718 0.070781116 2.0604397 0.75222148 4298.0233
|
||||
40000 1.9778712 0.085963636 2.0616372 0.81014747 4230.8951
|
||||
41000 2.0038661 0.063074072 2.0647136 0.80389218 4180.8895
|
||||
42000 2.0176584 0.064544906 2.0799615 0.85048972 4131.467
|
||||
43000 2.0108234 0.073120026 2.0817092 0.84283763 4098.7267
|
||||
44000 2.0072897 0.076129923 2.0811893 0.92920494 4023.507
|
||||
45000 2.0018853 0.075521424 2.0751824 0.9362977 3942.996
|
||||
46000 1.9964925 0.077345505 2.0716197 0.81819745 3892.6373
|
||||
47000 2.0159247 0.060090634 2.0737754 0.87254182 3851.5981
|
||||
48000 2.0013981 0.091124246 2.0902986 0.90418126 3813.9809
|
||||
49000 1.9609979 0.13424526 2.0930643 1.1125922 3775.5521
|
||||
50000 2.0193795 0.069623795 2.0867595 0.97575053 3741.3527
|
||||
Loop time of 28.7523 on 4 procs for 50000 steps with 900 atoms
|
||||
|
||||
Pair time (%) = 2.26173 (7.86624)
|
||||
Neigh time (%) = 0.434024 (1.50953)
|
||||
Comm time (%) = 14.529 (50.5315)
|
||||
Outpt time (%) = 0.368947 (1.28319)
|
||||
Other time (%) = 11.1586 (38.8095)
|
||||
|
||||
Nlocal: 225 ave 252 max 210 min
|
||||
Histogram: 1 1 1 0 0 0 0 0 0 1
|
||||
Nghost: 302.75 ave 323 max 293 min
|
||||
Histogram: 1 2 0 0 0 0 0 0 0 1
|
||||
Neighs: 1470 ave 1577 max 1417 min
|
||||
Histogram: 1 2 0 0 0 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 5880
|
||||
Ave neighs/atom = 6.53333
|
||||
Neighbor list builds = 2787
|
||||
Dangerous builds = 0
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
LAMMPS (21 May 2008)
|
||||
LAMMPS (9 Jan 2009)
|
||||
# 2d LJ crack simulation
|
||||
|
||||
dimension 2
|
||||
|
|
@ -108,13 +108,13 @@ Step Temp E_pair E_mol TotEng Press Volume
|
|||
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 12.8237 on 1 procs for 5000 steps with 8141 atoms
|
||||
Loop time of 12.9325 on 1 procs for 5000 steps with 8141 atoms
|
||||
|
||||
Pair time (%) = 11.0154 (85.8987)
|
||||
Neigh time (%) = 0.39023 (3.04304)
|
||||
Comm time (%) = 0.00849199 (0.066221)
|
||||
Outpt time (%) = 0.114103 (0.889782)
|
||||
Other time (%) = 1.29548 (10.1022)
|
||||
Pair time (%) = 11.0996 (85.8272)
|
||||
Neigh time (%) = 0.390668 (3.02083)
|
||||
Comm time (%) = 0.00825334 (0.0638187)
|
||||
Outpt time (%) = 0.124432 (0.962167)
|
||||
Other time (%) = 1.30954 (10.126)
|
||||
|
||||
Nlocal: 8141 ave 8141 max 8141 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
LAMMPS (21 May 2008)
|
||||
LAMMPS (9 Jan 2009)
|
||||
# 2d LJ crack simulation
|
||||
|
||||
dimension 2
|
||||
|
|
@ -108,13 +108,13 @@ Step Temp E_pair E_mol TotEng Press Volume
|
|||
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 5.55919 on 4 procs for 5000 steps with 8141 atoms
|
||||
Loop time of 5.40562 on 4 procs for 5000 steps with 8141 atoms
|
||||
|
||||
Pair time (%) = 2.79903 (50.3495)
|
||||
Neigh time (%) = 0.104656 (1.88258)
|
||||
Comm time (%) = 1.8012 (32.4004)
|
||||
Outpt time (%) = 0.109615 (1.97177)
|
||||
Other time (%) = 0.744692 (13.3957)
|
||||
Pair time (%) = 2.94337 (54.4502)
|
||||
Neigh time (%) = 0.107475 (1.9882)
|
||||
Comm time (%) = 1.47218 (27.2342)
|
||||
Outpt time (%) = 0.116352 (2.15242)
|
||||
Other time (%) = 0.766248 (14.175)
|
||||
|
||||
Nlocal: 2035.25 ave 2064 max 2015 min
|
||||
Histogram: 1 1 0 0 0 1 0 0 0 1
|
||||
|
|
@ -31,6 +31,6 @@ compute erot all erotate/sphere
|
|||
thermo_style custom step temp epair c_erot etotal press
|
||||
thermo 500
|
||||
|
||||
dump 1 all custom 200 dump.dipole tag type x y z mux muy muz
|
||||
dump 1 all custom 200 dump.dipole id type x y z mux muy muz
|
||||
|
||||
run 10000
|
||||
|
|
|
|||
|
|
@ -1,84 +0,0 @@
|
|||
LAMMPS (21 May 2008)
|
||||
# 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 tag 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 0.34147461 -2.7418258 0.19338547 -2.4020585 -0.8249727
|
||||
1000 0.40747968 -2.8229537 0.21834492 -2.4175114 -0.38840717
|
||||
1500 0.46154716 -2.8375913 0.18215373 -2.3783518 -0.53206048
|
||||
2000 0.4260216 -2.8138111 0.19511361 -2.3899196 0.25105158
|
||||
2500 0.46433558 -2.8605248 0.20450084 -2.3985109 -0.10749413
|
||||
3000 0.37036684 -2.7740526 0.22758113 -2.4055376 0.14916017
|
||||
3500 0.40204495 -2.7807076 0.21535453 -2.3806729 0.11443486
|
||||
4000 0.48414345 -2.8671661 0.22749713 -2.3854433 0.018686085
|
||||
4500 0.47100691 -2.824163 0.20797533 -2.3555111 -0.28502945
|
||||
5000 0.44520193 -2.8032518 0.21804415 -2.3602759 0.45640206
|
||||
5500 0.43822519 -2.8303277 0.26920423 -2.3942937 -0.38492346
|
||||
6000 0.42622278 -2.7949298 0.23879498 -2.3708381 -0.10124264
|
||||
6500 0.4806966 -2.8484234 0.24787183 -2.3701303 -0.12613324
|
||||
7000 0.4538584 -2.7937993 0.22316547 -2.3422102 -0.30300725
|
||||
7500 0.41925032 -2.76312 0.22603976 -2.3459659 -0.36661933
|
||||
8000 0.4445679 -2.8027613 0.24552024 -2.3604162 0.045204393
|
||||
8500 0.41376651 -2.7621404 0.23914419 -2.3504427 0.1157167
|
||||
9000 0.43955192 -2.7181551 0.19988038 -2.280801 -0.40091142
|
||||
9500 0.48346196 -2.7777386 0.22316491 -2.296694 -0.097144544
|
||||
10000 0.49780786 -2.7547088 0.2022762 -2.25939 0.077725534
|
||||
Loop time of 1.81301 on 1 procs for 10000 steps with 200 atoms
|
||||
|
||||
Pair time (%) = 1.45147 (80.0584)
|
||||
Neigh time (%) = 0.0490155 (2.70354)
|
||||
Comm time (%) = 0.0771546 (4.25561)
|
||||
Outpt time (%) = 0.0313296 (1.72804)
|
||||
Other time (%) = 0.204043 (11.2544)
|
||||
|
||||
Nlocal: 200 ave 200 max 200 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 147 ave 147 max 147 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 1657 ave 1657 max 1657 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 1657
|
||||
Ave neighs/atom = 8.285
|
||||
Neighbor list builds = 693
|
||||
Dangerous builds = 0
|
||||
|
|
@ -1,84 +0,0 @@
|
|||
LAMMPS (21 May 2008)
|
||||
# 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 tag 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 0.34147461 -2.7418258 0.19338547 -2.4020585 -0.8249727
|
||||
1000 0.40747968 -2.8229537 0.21834492 -2.4175114 -0.38840717
|
||||
1500 0.46154713 -2.8375913 0.18215384 -2.3783519 -0.53206031
|
||||
2000 0.42597513 -2.8139804 0.19520391 -2.3901351 0.25133976
|
||||
2500 0.40224412 -2.8042036 0.20729219 -2.4039707 -0.13768351
|
||||
3000 0.44950081 -2.8607567 0.2163603 -2.4135034 -0.37718214
|
||||
3500 0.42561192 -2.8200273 0.20127716 -2.3965435 -0.2446625
|
||||
4000 0.38695908 -2.7984855 0.23451044 -2.4134612 -0.085904856
|
||||
4500 0.39315776 -2.7972983 0.24188008 -2.4061063 -0.1483928
|
||||
5000 0.43431963 -2.7938176 0.1924971 -2.3616696 0.16044322
|
||||
5500 0.53852608 -2.8823448 0.19537417 -2.3465113 0.14220621
|
||||
6000 0.50125727 -2.8270371 0.18662068 -2.3282861 -0.12637044
|
||||
6500 0.42401402 -2.7997548 0.24141194 -2.3778609 -0.016170475
|
||||
7000 0.40501108 -2.7515392 0.22505849 -2.3485531 -0.2059805
|
||||
7500 0.48308411 -2.8009045 0.19665048 -2.3202358 0.10495345
|
||||
8000 0.48408101 -2.8505581 0.24762262 -2.3688975 -0.092482458
|
||||
8500 0.40591248 -2.7151281 0.20375135 -2.3112452 -0.43234161
|
||||
9000 0.44299739 -2.7437233 0.20190578 -2.3029409 0.17321304
|
||||
9500 0.44248616 -2.7891931 0.26840058 -2.3489194 -0.34093083
|
||||
10000 0.46831122 -2.7619603 0.21675378 -2.2959906 0.06991871
|
||||
Loop time of 4.52779 on 4 procs for 10000 steps with 200 atoms
|
||||
|
||||
Pair time (%) = 0.408237 (9.01626)
|
||||
Neigh time (%) = 0.0151789 (0.335238)
|
||||
Comm time (%) = 3.24156 (71.5926)
|
||||
Outpt time (%) = 0.0510209 (1.12684)
|
||||
Other time (%) = 0.811791 (17.9291)
|
||||
|
||||
Nlocal: 50 ave 53 max 45 min
|
||||
Histogram: 1 0 0 0 0 0 1 0 1 1
|
||||
Nghost: 88.75 ave 92 max 84 min
|
||||
Histogram: 1 0 0 0 0 0 1 1 0 1
|
||||
Neighs: 411.5 ave 439 max 344 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 1 2
|
||||
|
||||
Total # of neighbors = 1646
|
||||
Ave neighs/atom = 8.23
|
||||
Neighbor list builds = 690
|
||||
Dangerous builds = 0
|
||||
|
|
@ -0,0 +1,84 @@
|
|||
LAMMPS (9 Jan 2009)
|
||||
# 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 0.39019938 -2.791487 0.22407032 -2.4032386 -0.40913655
|
||||
2500 0.40224095 -2.8137807 0.24277042 -2.413551 -0.33778399
|
||||
3000 0.44632277 -2.8672265 0.25164835 -2.4231354 -0.25576105
|
||||
3500 0.4432157 -2.8411608 0.23181147 -2.4001612 0.15436814
|
||||
4000 0.44769666 -2.8058266 0.20268507 -2.3603684 -0.19325037
|
||||
4500 0.4083207 -2.794909 0.23319104 -2.3886299 -0.33056832
|
||||
5000 0.41605559 -2.7950083 0.23056902 -2.381033 -0.11636534
|
||||
5500 0.39800996 -2.7563727 0.21348825 -2.3603528 0.32159845
|
||||
6000 0.41794449 -2.7546054 0.20084766 -2.3387507 -0.14424528
|
||||
6500 0.46839585 -2.7910708 0.18425578 -2.3250169 0.20606571
|
||||
7000 0.46549651 -2.8340552 0.23848623 -2.3708862 -0.230894
|
||||
7500 0.436404 -2.7754711 0.22025208 -2.3412491 -0.25640279
|
||||
8000 0.42518482 -2.7767444 0.24151659 -2.3536855 0.015171613
|
||||
8500 0.44334828 -2.7679607 0.22577669 -2.3268292 -0.1165612
|
||||
9000 0.47920815 -2.8293467 0.25604423 -2.3525346 -0.072740596
|
||||
9500 0.44353037 -2.7942649 0.2653616 -2.3529522 -0.026026025
|
||||
10000 0.42566109 -2.7383343 0.22352654 -2.3148016 -0.11109703
|
||||
Loop time of 1.81598 on 1 procs for 10000 steps with 200 atoms
|
||||
|
||||
Pair time (%) = 1.454 (80.0668)
|
||||
Neigh time (%) = 0.048126 (2.65014)
|
||||
Comm time (%) = 0.0769987 (4.24006)
|
||||
Outpt time (%) = 0.0325 (1.78967)
|
||||
Other time (%) = 0.204359 (11.2533)
|
||||
|
||||
Nlocal: 200 ave 200 max 200 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 153 ave 153 max 153 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 1639 ave 1639 max 1639 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 1639
|
||||
Ave neighs/atom = 8.195
|
||||
Neighbor list builds = 683
|
||||
Dangerous builds = 0
|
||||
|
|
@ -0,0 +1,84 @@
|
|||
LAMMPS (9 Jan 2009)
|
||||
# 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 0.18067141
|
||||
2000 0.39019976 -2.7914874 0.22407032 -2.4032386 -0.40914007
|
||||
2500 0.40241808 -2.8139368 0.24273185 -2.4135308 -0.33901435
|
||||
3000 0.44385073 -2.8841206 0.26820527 -2.4424891 -0.18771873
|
||||
3500 0.40763888 -2.7874455 0.21859172 -2.3818448 -0.29939179
|
||||
4000 0.39572137 -2.7952047 0.23890334 -2.4014619 0.027516282
|
||||
4500 0.41553629 -2.8105294 0.2415374 -2.3970708 -0.33163763
|
||||
5000 0.41009757 -2.8264839 0.26796144 -2.4184368 -0.38798947
|
||||
5500 0.39502429 -2.764152 0.22551462 -2.3711028 0.002263633
|
||||
6000 0.38537876 -2.7007538 0.17808354 -2.3173019 -0.46257213
|
||||
6500 0.42543297 -2.7860038 0.22453846 -2.362698 -0.15771205
|
||||
7000 0.43880567 -2.7970302 0.22155414 -2.3604186 0.098904992
|
||||
7500 0.44080761 -2.8269059 0.25209777 -2.3883023 0.050555327
|
||||
8000 0.46644829 -2.7870585 0.2011672 -2.3229425 -0.20128046
|
||||
8500 0.46039525 -2.7485378 0.17706199 -2.2904445 0.0076338169
|
||||
9000 0.44947678 -2.7651501 0.21406142 -2.3179207 0.21879322
|
||||
9500 0.43844845 -2.7552635 0.21757253 -2.3190073 -0.47705223
|
||||
10000 0.48023546 -2.8308225 0.25467828 -2.3529882 0.1533682
|
||||
Loop time of 4.16082 on 4 procs for 10000 steps with 200 atoms
|
||||
|
||||
Pair time (%) = 0.443065 (10.6485)
|
||||
Neigh time (%) = 0.0166704 (0.400652)
|
||||
Comm time (%) = 2.90027 (69.7043)
|
||||
Outpt time (%) = 0.0493846 (1.1869)
|
||||
Other time (%) = 0.751426 (18.0596)
|
||||
|
||||
Nlocal: 50 ave 58 max 45 min
|
||||
Histogram: 2 0 0 0 1 0 0 0 0 1
|
||||
Nghost: 92.75 ave 96 max 89 min
|
||||
Histogram: 1 0 0 0 0 2 0 0 0 1
|
||||
Neighs: 416.5 ave 517 max 360 min
|
||||
Histogram: 2 0 0 0 1 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 1666
|
||||
Ave neighs/atom = 8.33
|
||||
Neighbor list builds = 673
|
||||
Dangerous builds = 0
|
||||
|
|
@ -38,10 +38,10 @@ thermo 100
|
|||
timestep 0.002
|
||||
|
||||
dump 1 all custom 100 dump.ellipse.gayberne &
|
||||
tag type x y z quatw quati quatj quatk
|
||||
id type x y z quatw quati quatj quatk
|
||||
|
||||
#dump 1 all custom 100 dump.ellipse.resquared &
|
||||
# tag type x y z quatw quati quatj quatk
|
||||
# id type x y z quatw quati quatj quatk
|
||||
|
||||
fix 1 all npt/asphere 2.0 2.0 0.1 xyz 0.0 1.0 1.0
|
||||
fix 2 all enforce2d
|
||||
|
|
|
|||
|
|
@ -38,10 +38,10 @@ thermo 100
|
|||
timestep 0.002
|
||||
|
||||
#dump 1 all custom 100 dump.ellipse.gayberne &
|
||||
# tag type x y z quatw quati quatj quatk
|
||||
# id type x y z quatw quati quatj quatk
|
||||
|
||||
dump 1 all custom 100 dump.ellipse.resquared &
|
||||
tag type x y z quatw quati quatj quatk
|
||||
id type x y z quatw quati quatj quatk
|
||||
|
||||
fix 1 all npt/asphere 2.0 2.0 0.1 xyz 0.0 1.0 1.0
|
||||
fix 2 all enforce2d
|
||||
|
|
|
|||
|
|
@ -1,4 +1,4 @@
|
|||
LAMMPS (21 May 2008)
|
||||
LAMMPS (9 Jan 2009)
|
||||
# GayBerne ellipsoids in LJ background fluid
|
||||
|
||||
units lj
|
||||
|
|
@ -44,9 +44,9 @@ thermo 100
|
|||
|
||||
timestep 0.002
|
||||
|
||||
dump 1 all custom 100 dump.ellipse.gayberne tag type x y z quatw quati quatj quatk
|
||||
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 # tag 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 2.0 2.0 0.1 xyz 0.0 1.0 1.0
|
||||
fix 2 all enforce2d
|
||||
|
|
@ -77,13 +77,13 @@ Step rot E_pair TotEng Press Volume
|
|||
1800 2.0778263 -3.0986863 -1.0206119 1.0072124 1165.8323
|
||||
1900 1.8691514 -3.1095986 -1.2252585 0.8080875 1190.9616
|
||||
2000 1.9636929 -3.1701486 -1.2453089 1.1030872 1176.9149
|
||||
Loop time of 1.2504 on 1 procs for 2000 steps with 400 atoms
|
||||
Loop time of 1.24398 on 1 procs for 2000 steps with 400 atoms
|
||||
|
||||
Pair time (%) = 0.93252 (74.5778)
|
||||
Neigh time (%) = 0.0132384 (1.05874)
|
||||
Comm time (%) = 0.0220492 (1.76337)
|
||||
Outpt time (%) = 0.0338867 (2.71007)
|
||||
Other time (%) = 0.248705 (19.89)
|
||||
Pair time (%) = 0.9361 (75.2505)
|
||||
Neigh time (%) = 0.0133338 (1.07187)
|
||||
Comm time (%) = 0.0215173 (1.72971)
|
||||
Outpt time (%) = 0.0353124 (2.83867)
|
||||
Other time (%) = 0.237715 (19.1093)
|
||||
|
||||
Nlocal: 400 ave 400 max 400 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
|
@ -106,42 +106,42 @@ run 2000
|
|||
Memory usage per processor = 2.5919 Mbytes
|
||||
Step rot E_pair TotEng Press Volume
|
||||
2000 1.9636929 -3.1701486 -1.2453089 1.1030872 1176.9149
|
||||
2100 1.9786552 -3.1838438 -1.1881672 0.49856381 1176.9149
|
||||
2100 1.9786552 -3.1838438 -1.1881672 0.4985638 1176.9149
|
||||
2200 1.9734868 -3.180021 -1.1802031 0.79402856 1176.9149
|
||||
2300 1.9986019 -3.2105474 -1.2230998 0.74682866 1176.9149
|
||||
2300 1.9986019 -3.2105474 -1.2230998 0.74682865 1176.9149
|
||||
2400 2.0588205 -3.2718878 -1.1680024 0.65794795 1176.9149
|
||||
2500 2.0355464 -3.2470841 -1.2102204 0.72578641 1176.9149
|
||||
2600 2.0540796 -3.2674115 -1.1840972 0.60223605 1176.9149
|
||||
2700 2.0456166 -3.2583563 -1.177938 0.5998038 1176.9149
|
||||
2800 2.0424993 -3.2552445 -1.1893022 0.70082467 1176.9149
|
||||
2900 1.9846451 -3.1943095 -1.2115539 0.66453466 1176.9149
|
||||
3000 1.9581081 -3.1653173 -1.1986913 0.50999007 1176.9149
|
||||
3100 1.9857943 -3.1963058 -1.256007 0.37827202 1176.9149
|
||||
3200 2.0076052 -3.2177296 -1.2236764 0.483867 1176.9149
|
||||
3300 1.9802529 -3.1914149 -1.2047975 0.5938853 1176.9149
|
||||
3400 2.0450405 -3.2607288 -1.2259986 0.28609172 1176.9149
|
||||
3500 1.9999875 -3.2132498 -1.1854255 0.62924224 1176.9149
|
||||
3600 2.0631028 -3.2811837 -1.1722628 0.5970612 1176.9149
|
||||
3700 1.9794507 -3.1924321 -1.202882 0.82058842 1176.9149
|
||||
3800 2.0379967 -3.2512273 -1.1964393 0.40334248 1176.9149
|
||||
3900 2.1120245 -3.3297924 -1.2091066 0.51931911 1176.9149
|
||||
4000 2.0733971 -3.2925123 -1.2307427 0.56552238 1176.9149
|
||||
Loop time of 1.4074 on 1 procs for 2000 steps with 400 atoms
|
||||
2500 2.0355464 -3.2470841 -1.2102204 0.72578656 1176.9149
|
||||
2600 2.0540795 -3.2674114 -1.1840971 0.60223661 1176.9149
|
||||
2700 2.0456168 -3.2583566 -1.1779379 0.5998037 1176.9149
|
||||
2800 2.0424993 -3.2552446 -1.1893025 0.70082387 1176.9149
|
||||
2900 1.9846471 -3.1943116 -1.2115544 0.6645217 1176.9149
|
||||
3000 1.9581134 -3.1653224 -1.1986909 0.50999911 1176.9149
|
||||
3100 1.9858055 -3.196317 -1.2560071 0.37824342 1176.9149
|
||||
3200 2.0076513 -3.2177772 -1.2236711 0.48370413 1176.9149
|
||||
3300 1.9805952 -3.1917719 -1.2048229 0.59309659 1176.9149
|
||||
3400 2.0447352 -3.2604061 -1.2260273 0.28679632 1176.9149
|
||||
3500 2.0005194 -3.2138013 -1.1855814 0.62741581 1176.9149
|
||||
3600 2.0634854 -3.2814411 -1.1718602 0.60312935 1176.9149
|
||||
3700 1.9844208 -3.1974233 -1.2000598 0.80838443 1176.9149
|
||||
3800 2.052546 -3.2663178 -1.1999342 0.37199206 1176.9149
|
||||
3900 2.1230189 -3.3431122 -1.2046901 0.50396947 1176.9149
|
||||
4000 2.0563355 -3.2716788 -1.2006558 0.77494415 1176.9149
|
||||
Loop time of 1.41378 on 1 procs for 2000 steps with 400 atoms
|
||||
|
||||
Pair time (%) = 1.14031 (81.0225)
|
||||
Neigh time (%) = 0.00835967 (0.593981)
|
||||
Comm time (%) = 0.0250871 (1.78252)
|
||||
Outpt time (%) = 0.033994 (2.41538)
|
||||
Other time (%) = 0.199648 (14.1856)
|
||||
Pair time (%) = 1.14511 (80.9966)
|
||||
Neigh time (%) = 0.00828433 (0.585972)
|
||||
Comm time (%) = 0.0244262 (1.72773)
|
||||
Outpt time (%) = 0.0354424 (2.50693)
|
||||
Other time (%) = 0.200513 (14.1828)
|
||||
|
||||
Nlocal: 400 ave 400 max 400 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 224 ave 224 max 224 min
|
||||
Nghost: 225 ave 225 max 225 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 2985 ave 2985 max 2985 min
|
||||
Neighs: 2969 ave 2969 max 2969 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 2985
|
||||
Ave neighs/atom = 7.4625
|
||||
Total # of neighbors = 2969
|
||||
Ave neighs/atom = 7.4225
|
||||
Neighbor list builds = 48
|
||||
Dangerous builds = 0
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
LAMMPS (21 May 2008)
|
||||
LAMMPS (9 Jan 2009)
|
||||
# GayBerne ellipsoids in LJ background fluid
|
||||
|
||||
units lj
|
||||
|
|
@ -44,9 +44,9 @@ thermo 100
|
|||
|
||||
timestep 0.002
|
||||
|
||||
dump 1 all custom 100 dump.ellipse.gayberne tag type x y z quatw quati quatj quatk
|
||||
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 # tag 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 2.0 2.0 0.1 xyz 0.0 1.0 1.0
|
||||
fix 2 all enforce2d
|
||||
|
|
@ -76,14 +76,14 @@ Step rot E_pair TotEng Press Volume
|
|||
1700 1.8831547 -3.3012167 -1.452471 0.55662052 1120.1928
|
||||
1800 2.0778263 -3.0986863 -1.0206119 1.0072124 1165.8323
|
||||
1900 1.8691514 -3.1095986 -1.2252585 0.80808749 1190.9616
|
||||
2000 1.9636929 -3.1701486 -1.2453089 1.1030871 1176.9149
|
||||
Loop time of 1.41726 on 4 procs for 2000 steps with 400 atoms
|
||||
2000 1.9636929 -3.1701486 -1.2453089 1.1030872 1176.9149
|
||||
Loop time of 1.35504 on 4 procs for 2000 steps with 400 atoms
|
||||
|
||||
Pair time (%) = 0.254874 (17.9836)
|
||||
Neigh time (%) = 0.00383508 (0.270599)
|
||||
Comm time (%) = 0.669287 (47.2241)
|
||||
Outpt time (%) = 0.0560044 (3.9516)
|
||||
Other time (%) = 0.433258 (30.5701)
|
||||
Pair time (%) = 0.274599 (20.2651)
|
||||
Neigh time (%) = 0.00430083 (0.317396)
|
||||
Comm time (%) = 0.623573 (46.0189)
|
||||
Outpt time (%) = 0.0568356 (4.1944)
|
||||
Other time (%) = 0.395728 (29.2042)
|
||||
|
||||
Nlocal: 100 ave 114 max 80 min
|
||||
Histogram: 1 0 0 0 0 1 0 1 0 1
|
||||
|
|
@ -105,43 +105,43 @@ fix 1 all nve/asphere
|
|||
run 2000
|
||||
Memory usage per processor = 2.56129 Mbytes
|
||||
Step rot E_pair TotEng Press Volume
|
||||
2000 1.9636929 -3.1701486 -1.2453089 1.1030871 1176.9149
|
||||
2000 1.9636929 -3.1701486 -1.2453089 1.1030872 1176.9149
|
||||
2100 1.9786552 -3.1838438 -1.1881672 0.49856382 1176.9149
|
||||
2200 1.9734867 -3.1800209 -1.1802031 0.79402882 1176.9149
|
||||
2300 1.9986018 -3.2105474 -1.2230998 0.74682898 1176.9149
|
||||
2400 2.0588206 -3.2718879 -1.1680027 0.65794654 1176.9149
|
||||
2500 2.0355453 -3.2470829 -1.2102212 0.72578578 1176.9149
|
||||
2600 2.0540797 -3.2674115 -1.1840971 0.60223907 1176.9149
|
||||
2700 2.0456165 -3.2583562 -1.1779378 0.59979597 1176.9149
|
||||
2800 2.0425097 -3.2552542 -1.189297 0.70076228 1176.9149
|
||||
2900 1.9846096 -3.1942735 -1.2115473 0.6646236 1176.9149
|
||||
3000 1.9581313 -3.1653426 -1.1986472 0.51000292 1176.9149
|
||||
3100 1.9853906 -3.1960037 -1.256084 0.37948337 1176.9149
|
||||
3200 2.0079056 -3.2180488 -1.2235777 0.48228921 1176.9149
|
||||
3300 1.9790253 -3.1899998 -1.2044075 0.59676043 1176.9149
|
||||
3400 2.0479977 -3.2638333 -1.2261703 0.27621482 1176.9149
|
||||
3500 2.0066637 -3.2203747 -1.1864954 0.62437852 1176.9149
|
||||
3600 2.0689199 -3.2865465 -1.1668082 0.58048934 1176.9149
|
||||
3700 1.9862678 -3.1988748 -1.207327 0.8353193 1176.9149
|
||||
3800 2.0401189 -3.2549146 -1.214896 0.34234416 1176.9149
|
||||
3900 2.0378699 -3.2539328 -1.1893919 0.66653795 1176.9149
|
||||
4000 2.0609507 -3.2820151 -1.2128386 0.64471907 1176.9149
|
||||
Loop time of 1.22293 on 4 procs for 2000 steps with 400 atoms
|
||||
2200 1.9734867 -3.1800209 -1.1802031 0.79402881 1176.9149
|
||||
2300 1.9986018 -3.2105474 -1.2230998 0.74682903 1176.9149
|
||||
2400 2.0588206 -3.2718878 -1.1680027 0.65794651 1176.9149
|
||||
2500 2.0355449 -3.2470825 -1.2102211 0.725789 1176.9149
|
||||
2600 2.0540794 -3.2674112 -1.184097 0.60224004 1176.9149
|
||||
2700 2.045619 -3.2583589 -1.1779379 0.5997882 1176.9149
|
||||
2800 2.0425039 -3.2552493 -1.1892987 0.70077129 1176.9149
|
||||
2900 1.9845983 -3.1942625 -1.2115465 0.66466283 1176.9149
|
||||
3000 1.9580995 -3.1653087 -1.1986449 0.51011161 1176.9149
|
||||
3100 1.9854156 -3.195784 -1.2558378 0.37969613 1176.9149
|
||||
3200 2.007952 -3.2182168 -1.2236992 0.48212702 1176.9149
|
||||
3300 1.9796901 -3.1905744 -1.2043728 0.59484759 1176.9149
|
||||
3400 2.0482516 -3.2643455 -1.2262774 0.27616219 1176.9149
|
||||
3500 2.0062298 -3.2197723 -1.1865205 0.62434193 1176.9149
|
||||
3600 2.0644385 -3.2818964 -1.1650087 0.60343277 1176.9149
|
||||
3700 2.0019985 -3.2152109 -1.2091661 0.79597538 1176.9149
|
||||
3800 2.0488618 -3.2641398 -1.2192393 0.33487992 1176.9149
|
||||
3900 2.0262715 -3.2413499 -1.1638987 0.75986003 1176.9149
|
||||
4000 2.0221155 -3.2392968 -1.197498 0.77130116 1176.9149
|
||||
Loop time of 1.20441 on 4 procs for 2000 steps with 400 atoms
|
||||
|
||||
Pair time (%) = 0.311134 (25.4416)
|
||||
Neigh time (%) = 0.00231725 (0.189483)
|
||||
Comm time (%) = 0.670141 (54.7979)
|
||||
Outpt time (%) = 0.0586291 (4.79414)
|
||||
Other time (%) = 0.180711 (14.7769)
|
||||
Pair time (%) = 0.338918 (28.1398)
|
||||
Neigh time (%) = 0.0025869 (0.214786)
|
||||
Comm time (%) = 0.635221 (52.7414)
|
||||
Outpt time (%) = 0.0546867 (4.54055)
|
||||
Other time (%) = 0.172994 (14.3634)
|
||||
|
||||
Nlocal: 100 ave 121 max 70 min
|
||||
Nlocal: 100 ave 120 max 70 min
|
||||
Histogram: 1 0 0 0 0 0 1 1 0 1
|
||||
Nghost: 143 ave 155 max 129 min
|
||||
Histogram: 1 0 0 1 0 0 0 1 0 1
|
||||
Neighs: 750.5 ave 1001 max 418 min
|
||||
Histogram: 1 0 0 0 0 1 1 0 0 1
|
||||
Nghost: 143.75 ave 153 max 133 min
|
||||
Histogram: 1 0 1 0 0 0 0 0 0 2
|
||||
Neighs: 742 ave 975 max 416 min
|
||||
Histogram: 1 0 0 0 0 1 0 1 0 1
|
||||
|
||||
Total # of neighbors = 3002
|
||||
Ave neighs/atom = 7.505
|
||||
Total # of neighbors = 2968
|
||||
Ave neighs/atom = 7.42
|
||||
Neighbor list builds = 47
|
||||
Dangerous builds = 0
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
LAMMPS (21 May 2008)
|
||||
LAMMPS (9 Jan 2009)
|
||||
# RESquared ellipsoids in LJ background fluid
|
||||
|
||||
units lj
|
||||
|
|
@ -44,9 +44,9 @@ thermo 100
|
|||
|
||||
timestep 0.002
|
||||
|
||||
#dump 1 all custom 100 dump.ellipse.gayberne # tag type x y z quatw quati quatj quatk
|
||||
#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 tag 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 2.0 2.0 0.1 xyz 0.0 1.0 1.0
|
||||
fix 2 all enforce2d
|
||||
|
|
@ -77,13 +77,13 @@ Step rot E_pair TotEng Press Volume
|
|||
1800 1.9313351 0.14233089 2.0646735 0.83838184 2321.0971
|
||||
1900 2.0664832 0.16461014 2.1858936 1.1676882 1900.719
|
||||
2000 1.9340159 0.16879369 2.1186931 1.3526231 1658.4096
|
||||
Loop time of 2.3213 on 1 procs for 2000 steps with 400 atoms
|
||||
Loop time of 2.32323 on 1 procs for 2000 steps with 400 atoms
|
||||
|
||||
Pair time (%) = 1.99781 (86.0641)
|
||||
Neigh time (%) = 0.014091 (0.60703)
|
||||
Comm time (%) = 0.0165789 (0.714207)
|
||||
Outpt time (%) = 0.034477 (1.48524)
|
||||
Other time (%) = 0.258347 (11.1294)
|
||||
Pair time (%) = 2.01102 (86.5614)
|
||||
Neigh time (%) = 0.0139465 (0.600309)
|
||||
Comm time (%) = 0.0161645 (0.69578)
|
||||
Outpt time (%) = 0.0352306 (1.51645)
|
||||
Other time (%) = 0.246867 (10.626)
|
||||
|
||||
Nlocal: 400 ave 400 max 400 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
|
@ -112,27 +112,27 @@ Step rot E_pair TotEng Press Volume
|
|||
2400 1.9130129 0.1909732 2.1178764 1.360918 1658.4096
|
||||
2500 1.923006 0.18047305 2.0814946 1.300819 1658.4096
|
||||
2600 1.9861146 0.11411525 2.0953259 1.0398086 1658.4096
|
||||
2700 1.9100096 0.19413009 2.0711987 1.3442038 1658.4096
|
||||
2800 1.9229156 0.18068077 2.0604436 1.3326936 1658.4096
|
||||
2900 1.9390668 0.16374522 2.084979 1.2648628 1658.4096
|
||||
3000 1.8823323 0.22349207 2.0853271 1.5182108 1658.4096
|
||||
3100 1.904216 0.2002807 2.0777595 1.3868716 1658.4096
|
||||
3200 1.9189112 0.18492983 2.069413 1.3303671 1658.4096
|
||||
3300 1.8823024 0.22351455 2.0549801 1.5696985 1658.4096
|
||||
3400 1.9062113 0.19834529 2.0909042 1.452763 1658.4096
|
||||
3500 1.9502985 0.15175121 2.0880307 1.2382766 1658.4096
|
||||
3600 1.9785887 0.12200393 2.1051591 1.0976058 1658.4096
|
||||
3700 1.8929677 0.21215454 2.0740511 1.4270618 1658.4096
|
||||
3800 1.9312361 0.17174214 2.0694738 1.30501 1658.4096
|
||||
3900 1.9552683 0.14654684 2.0903398 1.2082694 1658.4096
|
||||
4000 1.9147075 0.18935225 2.1044998 1.3672816 1658.4096
|
||||
Loop time of 4.08604 on 1 procs for 2000 steps with 400 atoms
|
||||
2700 1.9100096 0.1941301 2.0711987 1.3442038 1658.4096
|
||||
2800 1.9229156 0.18068072 2.0604436 1.3326934 1658.4096
|
||||
2900 1.9390667 0.16374525 2.0849791 1.264863 1658.4096
|
||||
3000 1.8823323 0.22349203 2.0853271 1.5182105 1658.4096
|
||||
3100 1.904216 0.20028065 2.0777595 1.3868714 1658.4096
|
||||
3200 1.9189112 0.18492982 2.069413 1.3303672 1658.4096
|
||||
3300 1.8823024 0.22351451 2.0549802 1.569698 1658.4096
|
||||
3400 1.9062112 0.19834537 2.090903 1.452764 1658.4096
|
||||
3500 1.9502994 0.15175026 2.0880303 1.2382686 1658.4096
|
||||
3600 1.9785893 0.12200336 2.1051593 1.0976039 1658.4096
|
||||
3700 1.8929678 0.21215449 2.074051 1.4270608 1658.4096
|
||||
3800 1.9312462 0.17173151 2.069472 1.3049445 1658.4096
|
||||
3900 1.9552589 0.14655683 2.090338 1.2083181 1658.4096
|
||||
4000 1.9146936 0.18936702 2.1044975 1.3673466 1658.4096
|
||||
Loop time of 4.06854 on 1 procs for 2000 steps with 400 atoms
|
||||
|
||||
Pair time (%) = 3.80795 (93.1941)
|
||||
Neigh time (%) = 0.00631857 (0.154638)
|
||||
Comm time (%) = 0.0228438 (0.55907)
|
||||
Outpt time (%) = 0.0349987 (0.856542)
|
||||
Other time (%) = 0.213933 (5.23569)
|
||||
Pair time (%) = 3.79136 (93.1871)
|
||||
Neigh time (%) = 0.00634575 (0.155971)
|
||||
Comm time (%) = 0.022002 (0.540783)
|
||||
Outpt time (%) = 0.0354505 (0.871331)
|
||||
Other time (%) = 0.213388 (5.24482)
|
||||
|
||||
Nlocal: 400 ave 400 max 400 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
LAMMPS (21 May 2008)
|
||||
LAMMPS (9 Jan 2009)
|
||||
# RESquared ellipsoids in LJ background fluid
|
||||
|
||||
units lj
|
||||
|
|
@ -44,9 +44,9 @@ thermo 100
|
|||
|
||||
timestep 0.002
|
||||
|
||||
#dump 1 all custom 100 dump.ellipse.gayberne # tag type x y z quatw quati quatj quatk
|
||||
#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 tag 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 2.0 2.0 0.1 xyz 0.0 1.0 1.0
|
||||
fix 2 all enforce2d
|
||||
|
|
@ -77,13 +77,13 @@ Step rot E_pair TotEng Press Volume
|
|||
1800 1.9313351 0.14233089 2.0646735 0.83838184 2321.0971
|
||||
1900 2.0664832 0.16461014 2.1858936 1.1676882 1900.719
|
||||
2000 1.9340159 0.16879369 2.1186931 1.3526231 1658.4096
|
||||
Loop time of 1.55915 on 4 procs for 2000 steps with 400 atoms
|
||||
Loop time of 1.69773 on 4 procs for 2000 steps with 400 atoms
|
||||
|
||||
Pair time (%) = 0.516469 (33.1252)
|
||||
Neigh time (%) = 0.00421089 (0.270077)
|
||||
Comm time (%) = 0.611745 (39.2359)
|
||||
Outpt time (%) = 0.0517598 (3.31975)
|
||||
Other time (%) = 0.37496 (24.0491)
|
||||
Pair time (%) = 0.532507 (31.3659)
|
||||
Neigh time (%) = 0.00468779 (0.276121)
|
||||
Comm time (%) = 0.695352 (40.9578)
|
||||
Outpt time (%) = 0.0554838 (3.26812)
|
||||
Other time (%) = 0.409698 (24.1321)
|
||||
|
||||
Nlocal: 100 ave 109 max 96 min
|
||||
Histogram: 2 0 1 0 0 0 0 0 0 1
|
||||
|
|
@ -113,26 +113,26 @@ Step rot E_pair TotEng Press Volume
|
|||
2500 1.923006 0.18047305 2.0814946 1.300819 1658.4096
|
||||
2600 1.9861146 0.11411525 2.0953259 1.0398086 1658.4096
|
||||
2700 1.9100096 0.1941301 2.0711987 1.3442038 1658.4096
|
||||
2800 1.9229156 0.1806807 2.0604436 1.3326933 1658.4096
|
||||
2800 1.9229156 0.18068071 2.0604436 1.3326934 1658.4096
|
||||
2900 1.9390667 0.16374526 2.0849791 1.264863 1658.4096
|
||||
3000 1.8823324 0.22349199 2.0853271 1.5182104 1658.4096
|
||||
3100 1.904216 0.20028063 2.0777596 1.3868713 1658.4096
|
||||
3200 1.9189114 0.18492962 2.069413 1.3303662 1658.4096
|
||||
3300 1.8823026 0.22351436 2.0549801 1.569697 1658.4096
|
||||
3400 1.9062107 0.1983459 2.0909008 1.4527662 1658.4096
|
||||
3500 1.9503014 0.15174814 2.0880308 1.2382499 1658.4096
|
||||
3600 1.9785903 0.12200228 2.1051589 1.0976001 1658.4096
|
||||
3700 1.8929681 0.21215409 2.0740513 1.4270612 1658.4096
|
||||
3800 1.9312505 0.17172697 2.0694714 1.3049156 1658.4096
|
||||
3900 1.9552504 0.14656576 2.0903398 1.2083612 1658.4096
|
||||
4000 1.9147153 0.18934405 2.1044888 1.3672132 1658.4096
|
||||
Loop time of 1.85192 on 4 procs for 2000 steps with 400 atoms
|
||||
3000 1.8823323 0.22349202 2.0853271 1.5182105 1658.4096
|
||||
3100 1.904216 0.20028062 2.0777595 1.3868713 1658.4096
|
||||
3200 1.9189113 0.18492973 2.069413 1.3303666 1658.4096
|
||||
3300 1.8823024 0.22351453 2.0549802 1.5696981 1658.4096
|
||||
3400 1.9062108 0.19834587 2.0909013 1.4527658 1658.4096
|
||||
3500 1.950301 0.15174858 2.0880306 1.2382539 1658.4096
|
||||
3600 1.97859 0.12200255 2.1051588 1.0976003 1658.4096
|
||||
3700 1.8929675 0.21215481 2.0740516 1.427063 1658.4096
|
||||
3800 1.9312623 0.17171449 2.0694637 1.304825 1658.4096
|
||||
3900 1.9552606 0.146555 2.09034 1.2083135 1658.4096
|
||||
4000 1.9147069 0.18935294 2.1044877 1.3672842 1658.4096
|
||||
Loop time of 1.93744 on 4 procs for 2000 steps with 400 atoms
|
||||
|
||||
Pair time (%) = 0.984376 (53.1543)
|
||||
Neigh time (%) = 0.00186694 (0.100811)
|
||||
Comm time (%) = 0.630368 (34.0385)
|
||||
Outpt time (%) = 0.0533838 (2.88262)
|
||||
Other time (%) = 0.181929 (9.82376)
|
||||
Pair time (%) = 1.01079 (52.1716)
|
||||
Neigh time (%) = 0.00211781 (0.10931)
|
||||
Comm time (%) = 0.689965 (35.6123)
|
||||
Outpt time (%) = 0.0564286 (2.91254)
|
||||
Other time (%) = 0.178134 (9.19432)
|
||||
|
||||
Nlocal: 100 ave 104 max 95 min
|
||||
Histogram: 1 0 0 1 0 0 0 0 1 1
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
LAMMPS (21 May 2008)
|
||||
LAMMPS (9 Jan 2009)
|
||||
# 2-d LJ flow simulation
|
||||
|
||||
dimension 2
|
||||
|
|
@ -101,13 +101,13 @@ Step Temp E_pair E_mol TotEng Press Volume
|
|||
9000 1 -0.46508823 0 0.24681654 2.3230725 571.43371
|
||||
9500 1.1114345 -0.4020811 0 0.3891544 2.559154 571.43371
|
||||
10000 1.0176833 -0.42582303 0 0.29867054 2.5282372 571.43371
|
||||
Loop time of 0.582808 on 1 procs for 10000 steps with 420 atoms
|
||||
Loop time of 0.5843 on 1 procs for 10000 steps with 420 atoms
|
||||
|
||||
Pair time (%) = 0.215462 (36.9697)
|
||||
Neigh time (%) = 0.0678575 (11.6432)
|
||||
Comm time (%) = 0.0175343 (3.00858)
|
||||
Outpt time (%) = 0.122674 (21.0489)
|
||||
Other time (%) = 0.15928 (27.3297)
|
||||
Pair time (%) = 0.212435 (36.3571)
|
||||
Neigh time (%) = 0.0655034 (11.2106)
|
||||
Comm time (%) = 0.0182157 (3.11752)
|
||||
Outpt time (%) = 0.129425 (22.1505)
|
||||
Other time (%) = 0.158721 (27.1643)
|
||||
|
||||
Nlocal: 420 ave 420 max 420 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
LAMMPS (21 May 2008)
|
||||
LAMMPS (9 Jan 2009)
|
||||
# 2-d LJ flow simulation
|
||||
|
||||
dimension 2
|
||||
|
|
@ -101,13 +101,13 @@ Step Temp E_pair E_mol TotEng Press Volume
|
|||
9000 1 -0.43364252 0 0.27826224 2.4244927 571.43371
|
||||
9500 1.1269004 -0.48721451 0 0.31503125 2.3601218 571.43371
|
||||
10000 1 -0.50814904 0 0.20375572 2.3234126 571.43371
|
||||
Loop time of 3.99854 on 4 procs for 10000 steps with 420 atoms
|
||||
Loop time of 3.61586 on 4 procs for 10000 steps with 420 atoms
|
||||
|
||||
Pair time (%) = 0.064626 (1.61624)
|
||||
Neigh time (%) = 0.0206351 (0.516066)
|
||||
Comm time (%) = 3.09756 (77.4671)
|
||||
Outpt time (%) = 0.163689 (4.0937)
|
||||
Other time (%) = 0.652038 (16.3069)
|
||||
Pair time (%) = 0.0744421 (2.05876)
|
||||
Neigh time (%) = 0.0230048 (0.636219)
|
||||
Comm time (%) = 2.78314 (76.9704)
|
||||
Outpt time (%) = 0.163739 (4.52835)
|
||||
Other time (%) = 0.571535 (15.8063)
|
||||
|
||||
Nlocal: 105 ave 116 max 93 min
|
||||
Histogram: 1 1 0 0 0 0 0 0 0 2
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
LAMMPS (21 May 2008)
|
||||
LAMMPS (9 Jan 2009)
|
||||
# 2-d LJ flow simulation
|
||||
|
||||
dimension 2
|
||||
|
|
@ -101,13 +101,13 @@ Step Temp E_pair E_mol TotEng Press Volume
|
|||
9000 1 -0.79950245 0 -0.087597685 2.5700917 498.68874
|
||||
9500 1.2060053 -0.68460543 0 0.17395548 2.4774286 501.9809
|
||||
10000 1 -0.7187822 0 -0.0068774412 2.1346851 507.66533
|
||||
Loop time of 0.73335 on 1 procs for 10000 steps with 420 atoms
|
||||
Loop time of 0.758999 on 1 procs for 10000 steps with 420 atoms
|
||||
|
||||
Pair time (%) = 0.235934 (32.1721)
|
||||
Neigh time (%) = 0.0389028 (5.3048)
|
||||
Comm time (%) = 0.0151122 (2.0607)
|
||||
Outpt time (%) = 0.239849 (32.7059)
|
||||
Other time (%) = 0.203552 (27.7565)
|
||||
Pair time (%) = 0.233505 (30.7648)
|
||||
Neigh time (%) = 0.0377297 (4.97099)
|
||||
Comm time (%) = 0.015826 (2.08511)
|
||||
Outpt time (%) = 0.256442 (33.7868)
|
||||
Other time (%) = 0.215497 (28.3923)
|
||||
|
||||
Nlocal: 420 ave 420 max 420 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
LAMMPS (21 May 2008)
|
||||
LAMMPS (9 Jan 2009)
|
||||
# 2-d LJ flow simulation
|
||||
|
||||
dimension 2
|
||||
|
|
@ -101,13 +101,13 @@ Step Temp E_pair E_mol TotEng Press Volume
|
|||
9000 1 -0.75920668 0 -0.047301917 2.4592389 508.74337
|
||||
9500 1.2470681 -0.69158384 0 0.1962099 2.1530665 508.86868
|
||||
10000 1 -0.74646656 0 -0.034561799 2.3332271 509.78267
|
||||
Loop time of 4.49466 on 4 procs for 10000 steps with 420 atoms
|
||||
Loop time of 4.35937 on 4 procs for 10000 steps with 420 atoms
|
||||
|
||||
Pair time (%) = 0.0739097 (1.64439)
|
||||
Neigh time (%) = 0.0121227 (0.269713)
|
||||
Comm time (%) = 2.82285 (62.8044)
|
||||
Outpt time (%) = 0.281245 (6.25731)
|
||||
Other time (%) = 1.30454 (29.0242)
|
||||
Pair time (%) = 0.0800139 (1.83545)
|
||||
Neigh time (%) = 0.0141198 (0.323895)
|
||||
Comm time (%) = 2.63028 (60.3363)
|
||||
Outpt time (%) = 0.310084 (7.11305)
|
||||
Other time (%) = 1.32487 (30.3913)
|
||||
|
||||
Nlocal: 105 ave 107 max 103 min
|
||||
Histogram: 1 0 1 0 0 0 0 1 0 1
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
LAMMPS (21 May 2008)
|
||||
LAMMPS (9 Jan 2009)
|
||||
# 2d friction simulation
|
||||
|
||||
dimension 2
|
||||
|
|
@ -119,13 +119,13 @@ Step Temp E_pair E_mol TotEng Press Volume
|
|||
18000 0.11548632 -3.047828 0 -3.0002 -0.31060102 2444.4558
|
||||
19000 0.10034246 -3.0488263 0 -3.0074438 -0.2527683 2444.4558
|
||||
20000 0.10505024 -3.0494404 0 -3.0061164 -0.31791192 2444.4558
|
||||
Loop time of 10.9957 on 1 procs for 20000 steps with 1724 atoms
|
||||
Loop time of 10.7898 on 1 procs for 20000 steps with 1724 atoms
|
||||
|
||||
Pair time (%) = 9.05434 (82.344)
|
||||
Neigh time (%) = 0.448596 (4.07973)
|
||||
Comm time (%) = 0.0685506 (0.623428)
|
||||
Outpt time (%) = 0.262556 (2.38779)
|
||||
Other time (%) = 1.1617 (10.565)
|
||||
Pair time (%) = 9.0117 (83.5207)
|
||||
Neigh time (%) = 0.441107 (4.08819)
|
||||
Comm time (%) = 0.0694482 (0.643648)
|
||||
Outpt time (%) = 0.111281 (1.03136)
|
||||
Other time (%) = 1.15625 (10.7161)
|
||||
|
||||
Nlocal: 1724 ave 1724 max 1724 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
LAMMPS (21 May 2008)
|
||||
LAMMPS (9 Jan 2009)
|
||||
# 2d friction simulation
|
||||
|
||||
dimension 2
|
||||
|
|
@ -119,13 +119,13 @@ Step Temp E_pair E_mol TotEng Press Volume
|
|||
18000 0.11747267 -3.0330363 0 -2.984589 -0.21439976 2444.4558
|
||||
19000 0.11287946 -3.0392425 0 -2.9926895 -0.38778831 2444.4558
|
||||
20000 0.10942894 -3.0360473 0 -2.9909174 -0.3375786 2444.4558
|
||||
Loop time of 9.87621 on 4 procs for 20000 steps with 1724 atoms
|
||||
Loop time of 10.2058 on 4 procs for 20000 steps with 1724 atoms
|
||||
|
||||
Pair time (%) = 2.4164 (24.4668)
|
||||
Neigh time (%) = 0.115138 (1.16582)
|
||||
Comm time (%) = 5.67421 (57.4533)
|
||||
Outpt time (%) = 0.102493 (1.03777)
|
||||
Other time (%) = 1.56798 (15.8763)
|
||||
Pair time (%) = 2.6057 (25.5315)
|
||||
Neigh time (%) = 0.123432 (1.20942)
|
||||
Comm time (%) = 5.74675 (56.3086)
|
||||
Outpt time (%) = 0.113881 (1.11584)
|
||||
Other time (%) = 1.61606 (15.8347)
|
||||
|
||||
Nlocal: 431 ave 494 max 376 min
|
||||
Histogram: 1 0 1 0 0 0 1 0 0 1
|
||||
|
|
@ -43,28 +43,28 @@ thermo 10
|
|||
dump 1 all atom 10 dump.indent
|
||||
dump_modify 1 scale no
|
||||
|
||||
minimize 1.0e-6 1.0e-6 1000 1000
|
||||
minimize 1.0e-6 1000 1000
|
||||
|
||||
fix 4 all indent 5000.0 sphere 10 13.0 0 6.0
|
||||
fix_modify 4 energy yes
|
||||
minimize 1.0e-6 1.0e-6 1000 1000
|
||||
minimize 1.0e-6 1000 1000
|
||||
|
||||
fix 4 all indent 1000.0 sphere 10 12.5 0 6.0
|
||||
fix_modify 4 energy yes
|
||||
minimize 1.0e-6 1.0e-6 1000 1000
|
||||
minimize 1.0e-6 1000 1000
|
||||
|
||||
fix 4 all indent 1000.0 sphere 10 12.0 0 6.0
|
||||
fix_modify 4 energy yes
|
||||
minimize 1.0e-6 1.0e-6 1000 1000
|
||||
minimize 1.0e-6 1000 1000
|
||||
|
||||
fix 4 all indent 1000.0 sphere 10 11.4 0 6.0
|
||||
fix_modify 4 energy yes
|
||||
minimize 1.0e-6 1.0e-6 1000 1000
|
||||
minimize 1.0e-6 1000 1000
|
||||
|
||||
fix 4 all indent 1000.0 sphere 10 11.2 0 6.0
|
||||
fix_modify 4 energy yes
|
||||
minimize 1.0e-6 1.0e-6 1000 1000
|
||||
minimize 1.0e-6 1000 1000
|
||||
|
||||
fix 4 all indent 1000.0 sphere 10 11.0 0 6.0
|
||||
fix_modify 4 energy yes
|
||||
minimize 1.0e-6 1.0e-6 1000 1000
|
||||
minimize 1.0e-6 1000 1000
|
||||
|
|
|
|||
|
|
@ -1,4 +1,4 @@
|
|||
LAMMPS (21 May 2008)
|
||||
LAMMPS (9 Jan 2009)
|
||||
# 2d indenter simulation
|
||||
|
||||
dimension 2
|
||||
|
|
@ -91,13 +91,13 @@ Step Temp E_pair E_mol TotEng Press Volume
|
|||
28000 0.10834261 -2.9909288 0 -2.8983217 1.4598621 471.38654
|
||||
29000 0.11506991 -2.9815688 0 -2.8832114 1.6220695 475.78184
|
||||
30000 0.1137611 -2.9910145 0 -2.8937758 1.5390363 476.49487
|
||||
Loop time of 4.35277 on 1 procs for 30000 steps with 420 atoms
|
||||
Loop time of 4.3524 on 1 procs for 30000 steps with 420 atoms
|
||||
|
||||
Pair time (%) = 3.3632 (77.2656)
|
||||
Neigh time (%) = 0.0964704 (2.2163)
|
||||
Comm time (%) = 0.056159 (1.29019)
|
||||
Outpt time (%) = 0.0744166 (1.70964)
|
||||
Other time (%) = 0.762532 (17.5183)
|
||||
Pair time (%) = 3.35689 (77.1274)
|
||||
Neigh time (%) = 0.0960853 (2.20764)
|
||||
Comm time (%) = 0.0587516 (1.34987)
|
||||
Outpt time (%) = 0.0790317 (1.81582)
|
||||
Other time (%) = 0.761639 (17.4993)
|
||||
|
||||
Nlocal: 420 ave 420 max 420 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
|
@ -148,13 +148,13 @@ Step Temp E_pair E_mol TotEng Press Volume
|
|||
58000 0.10977322 -3.0750653 0 -2.9812353 -0.13698023 483.43933
|
||||
59000 0.11837611 -3.0824237 0 -2.9812403 -0.42226934 488.24864
|
||||
60000 0.12513787 -3.0760063 0 -2.9690432 -0.27843098 488.02101
|
||||
Loop time of 4.04106 on 1 procs for 30000 steps with 420 atoms
|
||||
Loop time of 4.04239 on 1 procs for 30000 steps with 420 atoms
|
||||
|
||||
Pair time (%) = 3.33419 (82.5078)
|
||||
Neigh time (%) = 0.0975268 (2.4134)
|
||||
Comm time (%) = 0.0565064 (1.39831)
|
||||
Outpt time (%) = 0.0741966 (1.83607)
|
||||
Other time (%) = 0.478639 (11.8444)
|
||||
Pair time (%) = 3.33166 (82.418)
|
||||
Neigh time (%) = 0.0980058 (2.42445)
|
||||
Comm time (%) = 0.0587137 (1.45245)
|
||||
Outpt time (%) = 0.0790043 (1.9544)
|
||||
Other time (%) = 0.475009 (11.7507)
|
||||
|
||||
Nlocal: 420 ave 420 max 420 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
LAMMPS (21 May 2008)
|
||||
LAMMPS (9 Jan 2009)
|
||||
# 2d indenter simulation
|
||||
|
||||
dimension 2
|
||||
|
|
@ -91,13 +91,13 @@ Step Temp E_pair E_mol TotEng Press Volume
|
|||
28000 0.12123681 -3.0107629 0 -2.9071343 0.81020478 478.51729
|
||||
29000 0.12528058 -3.01932 0 -2.912235 1.0826534 472.26351
|
||||
30000 0.11527728 -3.0030382 0 -2.9045036 1.5931211 465.76942
|
||||
Loop time of 12.2538 on 4 procs for 30000 steps with 420 atoms
|
||||
Loop time of 12.2128 on 4 procs for 30000 steps with 420 atoms
|
||||
|
||||
Pair time (%) = 1.06251 (8.67087)
|
||||
Neigh time (%) = 0.0298207 (0.243358)
|
||||
Comm time (%) = 8.70494 (71.0387)
|
||||
Outpt time (%) = 0.0981069 (0.800624)
|
||||
Other time (%) = 2.35843 (19.2465)
|
||||
Pair time (%) = 1.07248 (8.7816)
|
||||
Neigh time (%) = 0.030852 (0.252621)
|
||||
Comm time (%) = 8.66242 (70.9293)
|
||||
Outpt time (%) = 0.112867 (0.92417)
|
||||
Other time (%) = 2.33414 (19.1123)
|
||||
|
||||
Nlocal: 105 ave 112 max 97 min
|
||||
Histogram: 1 0 1 0 0 0 0 0 1 1
|
||||
|
|
@ -148,13 +148,13 @@ Step Temp E_pair E_mol TotEng Press Volume
|
|||
58000 0.11671309 -3.0836904 0 -2.9839285 -0.17868279 485.62136
|
||||
59000 0.10785966 -3.0761158 0 -2.9839215 -0.36413012 486.36951
|
||||
60000 0.12108723 -3.0736236 0 -2.9701228 -0.30955784 486.51342
|
||||
Loop time of 11.802 on 4 procs for 30000 steps with 420 atoms
|
||||
Loop time of 11.3223 on 4 procs for 30000 steps with 420 atoms
|
||||
|
||||
Pair time (%) = 0.984152 (8.33884)
|
||||
Neigh time (%) = 0.0291511 (0.247001)
|
||||
Comm time (%) = 8.40175 (71.1891)
|
||||
Outpt time (%) = 0.100835 (0.854389)
|
||||
Other time (%) = 2.28613 (19.3707)
|
||||
Pair time (%) = 1.06588 (9.41397)
|
||||
Neigh time (%) = 0.0312169 (0.275711)
|
||||
Comm time (%) = 8.04953 (71.0943)
|
||||
Outpt time (%) = 0.11254 (0.993961)
|
||||
Other time (%) = 2.06317 (18.2221)
|
||||
|
||||
Nlocal: 105 ave 119 max 89 min
|
||||
Histogram: 1 1 0 0 0 0 0 0 0 2
|
||||
|
|
@ -1,372 +0,0 @@
|
|||
LAMMPS (21 May 2008)
|
||||
# 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 = 2.13877 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
0 0 -3.1727576 0 -3.1727576 -1.5980059 444.44898
|
||||
10 0 -3.1805305 0 -3.1805305 -1.3022518 440.53426
|
||||
20 0 -3.1852211 0 -3.1852211 -1.1504773 438.82144
|
||||
30 0 -3.1897313 0 -3.1897313 -0.89994803 435.57358
|
||||
40 0 -3.1905969 0 -3.1905969 -0.7983193 435.57358
|
||||
50 0 -3.1908121 0 -3.1908121 -0.74804595 435.57358
|
||||
60 0 -3.1909255 0 -3.1909255 -0.70168641 435.57358
|
||||
61 0 -3.1909278 0 -3.1909278 -0.70198125 435.57358
|
||||
Loop time of 0.070924 on 1 procs for 61 steps with 420 atoms
|
||||
|
||||
Minimization stats:
|
||||
Stopping criterion = energy tolerance
|
||||
Energy initial, next-to-last, final =
|
||||
-3.17275755126 -3.19092554808 -3.19092776738
|
||||
Force two-norm initial, final = 6.74302 0.339623
|
||||
Force max component initial, final = 1.46877 0.0423087
|
||||
Final line search alpha, max atom move = 0.00942043 0.000398566
|
||||
Iterations, force evaluations = 61 330
|
||||
|
||||
Pair time (%) = 0.0604091 (85.1743)
|
||||
Neigh time (%) = 0.000468254 (0.660219)
|
||||
Comm time (%) = 0.00060463 (0.852503)
|
||||
Outpt time (%) = 0.00444221 (6.26334)
|
||||
Other time (%) = 0.00499988 (7.04962)
|
||||
|
||||
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 = 3
|
||||
Dangerous builds = 0
|
||||
|
||||
fix 4 all indent 5000.0 sphere 10 13.0 0 6.0
|
||||
fix_modify 4 energy yes
|
||||
minimize 1.0e-6 1.0e-6 1000 1000
|
||||
Memory usage per processor = 2.13877 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
61 0 -3.1909278 0 -2.1564188 -0.70185621 435.65118
|
||||
70 0 -3.1660289 0 -3.1625401 -0.31636168 435.65027
|
||||
80 0 -3.1770288 0 -3.1757599 -0.3483411 435.99856
|
||||
90 0 -3.1793259 0 -3.1785215 -0.30052965 435.91274
|
||||
100 0 -3.1800716 0 -3.1791754 -0.2910119 435.43352
|
||||
110 0 -3.180909 0 -3.1800864 -0.2317541 434.78033
|
||||
120 0 -3.181058 0 -3.1802803 -0.20711414 434.29941
|
||||
130 0 -3.1812202 0 -3.1805012 -0.16291741 432.88397
|
||||
135 0 -3.1812426 0 -3.1805375 -0.15669637 433.39974
|
||||
Loop time of 0.088649 on 1 procs for 74 steps with 420 atoms
|
||||
|
||||
Minimization stats:
|
||||
Stopping criterion = energy tolerance
|
||||
Energy initial, next-to-last, final =
|
||||
-2.15641882135 -3.18053465436 -3.18053746811
|
||||
Force two-norm initial, final = 1636.9 0.476876
|
||||
Force max component initial, final = 1203.56 0.100932
|
||||
Final line search alpha, max atom move = 0.00451872 0.000456084
|
||||
Iterations, force evaluations = 74 382
|
||||
|
||||
Pair time (%) = 0.0699611 (78.9192)
|
||||
Neigh time (%) = 0.00313973 (3.54176)
|
||||
Comm time (%) = 0.000814438 (0.918722)
|
||||
Outpt time (%) = 0.00523114 (5.90096)
|
||||
Other time (%) = 0.00950265 (10.7194)
|
||||
|
||||
Nlocal: 420 ave 420 max 420 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 97 ave 97 max 97 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 3604 ave 3604 max 3604 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 3604
|
||||
Ave neighs/atom = 8.58095
|
||||
Neighbor list builds = 20
|
||||
Dangerous builds = 0
|
||||
|
||||
fix 4 all indent 1000.0 sphere 10 12.5 0 6.0
|
||||
fix_modify 4 energy yes
|
||||
minimize 1.0e-6 1.0e-6 1000 1000
|
||||
Memory usage per processor = 2.13877 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
135 0 -3.1812426 0 -0.19192458 -0.15631952 434.44459
|
||||
140 0 -2.9513655 0 -2.3740533 1.7547425 434.44409
|
||||
150 0 -3.0309712 0 -2.972253 1.5415829 434.4321
|
||||
160 0 -3.0801925 0 -3.0643618 1.2777168 434.40824
|
||||
170 0 -3.0957436 0 -3.0848812 1.1886307 434.74386
|
||||
180 0 -3.1010658 0 -3.0927038 1.1609594 435.10251
|
||||
190 0 -3.1021044 0 -3.0941231 1.1759758 435.10251
|
||||
199 0 -3.1024981 0 -3.0945759 1.1898619 435.10251
|
||||
Loop time of 0.0615499 on 1 procs for 64 steps with 420 atoms
|
||||
|
||||
Minimization stats:
|
||||
Stopping criterion = energy tolerance
|
||||
Energy initial, next-to-last, final =
|
||||
-0.191924575843 -3.09457566003 -3.09457586836
|
||||
Force two-norm initial, final = 1762.19 1.91636
|
||||
Force max component initial, final = 924.883 0.256442
|
||||
Final line search alpha, max atom move = 2.37791e-05 6.09796e-06
|
||||
Iterations, force evaluations = 64 260
|
||||
|
||||
Pair time (%) = 0.047811 (77.6785)
|
||||
Neigh time (%) = 0.00175953 (2.8587)
|
||||
Comm time (%) = 0.000551939 (0.896734)
|
||||
Outpt time (%) = 0.00439906 (7.14715)
|
||||
Other time (%) = 0.00702834 (11.4189)
|
||||
|
||||
Nlocal: 420 ave 420 max 420 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 109 ave 109 max 109 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 3650 ave 3650 max 3650 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 3650
|
||||
Ave neighs/atom = 8.69048
|
||||
Neighbor list builds = 11
|
||||
Dangerous builds = 0
|
||||
|
||||
fix 4 all indent 1000.0 sphere 10 12.0 0 6.0
|
||||
fix_modify 4 energy yes
|
||||
minimize 1.0e-6 1.0e-6 1000 1000
|
||||
Memory usage per processor = 2.13877 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
199 0 -3.1024981 0 2.0734804 1.1926841 434.07296
|
||||
200 0 -3.063514 0 0.94170308 1.558475 434.07296
|
||||
210 0 -2.6525958 0 -2.3309877 5.0324928 434.04731
|
||||
220 0 -2.8444394 0 -2.7762672 3.8808209 439.84976
|
||||
230 0 -2.9010228 0 -2.8688771 3.50282 443.70029
|
||||
240 0 -2.9360739 0 -2.9193447 3.2073694 446.22515
|
||||
250 0 -2.9473458 0 -2.9348636 3.1112677 447.07394
|
||||
260 0 -2.9582315 0 -2.9458551 2.9810138 452.72776
|
||||
270 0 -2.9654484 0 -2.9536134 2.9095025 454.94634
|
||||
280 0 -2.9684081 0 -2.9571448 2.850785 456.96062
|
||||
290 0 -2.9876239 0 -2.9786657 2.5604167 462.68367
|
||||
300 0 -3.0022762 0 -2.9940546 2.4239915 462.92227
|
||||
310 0 -3.0281924 0 -3.0204026 2.0550802 465.91269
|
||||
320 0 -3.0598503 0 -3.0525063 1.6608869 467.5867
|
||||
330 0 -3.080703 0 -3.0750167 1.4336631 469.48895
|
||||
340 0 -3.0942887 0 -3.0892328 1.2874725 470.07218
|
||||
350 0 -3.1050593 0 -3.0995912 1.174125 469.84566
|
||||
360 0 -3.1086036 0 -3.1025373 1.1315805 469.84566
|
||||
370 0 -3.109772 0 -3.1035879 1.1092578 469.56239
|
||||
371 0 -3.1097727 0 -3.1035884 1.109248 469.56239
|
||||
Loop time of 0.151184 on 1 procs for 172 steps with 420 atoms
|
||||
|
||||
Minimization stats:
|
||||
Stopping criterion = energy tolerance
|
||||
Energy initial, next-to-last, final =
|
||||
2.07348038848 -3.10358789808 -3.10358837139
|
||||
Force two-norm initial, final = 2344.16 3.23869
|
||||
Force max component initial, final = 1039.33 0.641102
|
||||
Final line search alpha, max atom move = 1.87512e-05 1.20214e-05
|
||||
Iterations, force evaluations = 172 621
|
||||
|
||||
Pair time (%) = 0.114722 (75.8823)
|
||||
Neigh time (%) = 0.00551605 (3.64857)
|
||||
Comm time (%) = 0.00139999 (0.926021)
|
||||
Outpt time (%) = 0.0133951 (8.86012)
|
||||
Other time (%) = 0.016151 (10.683)
|
||||
|
||||
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: 3583 ave 3583 max 3583 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 3583
|
||||
Ave neighs/atom = 8.53095
|
||||
Neighbor list builds = 34
|
||||
Dangerous builds = 0
|
||||
|
||||
fix 4 all indent 1000.0 sphere 10 11.4 0 6.0
|
||||
fix_modify 4 energy yes
|
||||
minimize 1.0e-6 1.0e-6 1000 1000
|
||||
Memory usage per processor = 2.13877 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
371 0 -3.1097727 0 5.4106439 1.1109825 468.82931
|
||||
380 0 -2.4441636 0 -1.309673 6.0813907 467.93984
|
||||
390 0 -2.6054951 0 -2.4413789 5.6157163 469.15728
|
||||
400 0 -2.8131475 0 -2.7694356 4.3163689 472.06716
|
||||
410 0 -2.880819 0 -2.8507992 3.7930669 477.45124
|
||||
420 0 -2.9104468 0 -2.8924731 3.5295785 481.85712
|
||||
430 0 -2.9319431 0 -2.9204061 3.1970102 489.06643
|
||||
440 0 -2.9417286 0 -2.9310485 3.0830433 488.0347
|
||||
450 0 -2.9510138 0 -2.9419933 2.9470967 489.59505
|
||||
460 0 -2.9638809 0 -2.9561513 2.7401073 490.7871
|
||||
470 0 -2.9729256 0 -2.9647313 2.6139212 491.76037
|
||||
480 0 -2.9799518 0 -2.9702844 2.4823761 492.4931
|
||||
490 0 -2.9891772 0 -2.9791221 2.3116927 492.96414
|
||||
500 0 -2.9925408 0 -2.9822925 2.2882832 491.07477
|
||||
506 0 -2.9926753 0 -2.9825662 2.2862105 491.07477
|
||||
Loop time of 0.113422 on 1 procs for 135 steps with 420 atoms
|
||||
|
||||
Minimization stats:
|
||||
Stopping criterion = energy tolerance
|
||||
Energy initial, next-to-last, final =
|
||||
5.41064387137 -2.9825647241 -2.9825661694
|
||||
Force two-norm initial, final = 3145.19 3.37225
|
||||
Force max component initial, final = 1382.98 0.92089
|
||||
Final line search alpha, max atom move = 5.29869e-05 4.8795e-05
|
||||
Iterations, force evaluations = 135 461
|
||||
|
||||
Pair time (%) = 0.085886 (75.7224)
|
||||
Neigh time (%) = 0.00453472 (3.99809)
|
||||
Comm time (%) = 0.00103426 (0.911868)
|
||||
Outpt time (%) = 0.00957608 (8.44287)
|
||||
Other time (%) = 0.0123911 (10.9248)
|
||||
|
||||
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: 3784 ave 3784 max 3784 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 3784
|
||||
Ave neighs/atom = 9.00952
|
||||
Neighbor list builds = 28
|
||||
Dangerous builds = 0
|
||||
|
||||
fix 4 all indent 1000.0 sphere 10 11.2 0 6.0
|
||||
fix_modify 4 energy yes
|
||||
minimize 1.0e-6 1.0e-6 1000 1000
|
||||
Memory usage per processor = 2.13885 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
506 0 -2.9926753 0 -2.4338838 2.2875269 490.79218
|
||||
510 0 -2.9068666 0 -2.7797161 3.090576 490.79122
|
||||
520 0 -2.8963094 0 -2.8573568 3.3001691 490.87676
|
||||
530 0 -2.9247443 0 -2.910165 3.1750077 490.89395
|
||||
540 0 -2.9559967 0 -2.9404145 2.9335435 491.0523
|
||||
550 0 -2.9715115 0 -2.9588322 2.8116537 491.37201
|
||||
560 0 -2.9927435 0 -2.9845363 2.6315408 491.74088
|
||||
570 0 -3.0096677 0 -3.0017546 2.5066705 492.62943
|
||||
580 0 -3.0209659 0 -3.0144942 2.4294681 492.15487
|
||||
590 0 -3.0295431 0 -3.0230283 2.2922972 493.8197
|
||||
600 0 -3.0369046 0 -3.0303653 2.2460976 494.37058
|
||||
610 0 -3.0396447 0 -3.0330628 2.2112043 494.37058
|
||||
620 0 -3.0428437 0 -3.0363283 2.1127716 497.10213
|
||||
630 0 -3.0440196 0 -3.0372596 2.0844645 497.22845
|
||||
633 0 -3.0441863 0 -3.0373734 2.0798762 497.22845
|
||||
Loop time of 0.116155 on 1 procs for 127 steps with 420 atoms
|
||||
|
||||
Minimization stats:
|
||||
Stopping criterion = energy tolerance
|
||||
Energy initial, next-to-last, final =
|
||||
-2.43388381685 -3.03737140673 -3.03737337747
|
||||
Force two-norm initial, final = 493.081 3.13221
|
||||
Force max component initial, final = 230.445 1.12604
|
||||
Final line search alpha, max atom move = 7.78733e-05 8.76885e-05
|
||||
Iterations, force evaluations = 127 481
|
||||
|
||||
Pair time (%) = 0.0885282 (76.2156)
|
||||
Neigh time (%) = 0.00443196 (3.81556)
|
||||
Comm time (%) = 0.00115013 (0.99017)
|
||||
Outpt time (%) = 0.00952411 (8.19949)
|
||||
Other time (%) = 0.0125206 (10.7792)
|
||||
|
||||
Nlocal: 420 ave 420 max 420 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 120 ave 120 max 120 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 3677 ave 3677 max 3677 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 3677
|
||||
Ave neighs/atom = 8.75476
|
||||
Neighbor list builds = 27
|
||||
Dangerous builds = 0
|
||||
|
||||
fix 4 all indent 1000.0 sphere 10 11.0 0 6.0
|
||||
fix_modify 4 energy yes
|
||||
minimize 1.0e-6 1.0e-6 1000 1000
|
||||
Memory usage per processor = 2.13885 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
633 0 -3.0441863 0 -2.579812 2.0845158 496.12175
|
||||
640 0 -2.9619387 0 -2.9193336 2.9399685 496.15811
|
||||
650 0 -2.9754885 0 -2.9486959 2.8967918 496.27037
|
||||
660 0 -2.9780194 0 -2.9578621 2.8898564 496.39733
|
||||
670 0 -2.9937222 0 -2.9767902 2.7261813 496.77066
|
||||
680 0 -2.9993112 0 -2.9838808 2.6840597 497.14933
|
||||
690 0 -3.0135704 0 -2.9960465 2.6099984 497.08567
|
||||
700 0 -3.018956 0 -3.0043211 2.5993674 496.98092
|
||||
709 0 -3.0198905 0 -3.005157 2.5960149 496.81307
|
||||
Loop time of 0.075793 on 1 procs for 76 steps with 420 atoms
|
||||
|
||||
Minimization stats:
|
||||
Stopping criterion = energy tolerance
|
||||
Energy initial, next-to-last, final =
|
||||
-2.57981199808 -3.00515693209 -3.00515698891
|
||||
Force two-norm initial, final = 450.585 2.66944
|
||||
Force max component initial, final = 213.273 0.45537
|
||||
Final line search alpha, max atom move = 3.34725e-06 1.52424e-06
|
||||
Iterations, force evaluations = 76 318
|
||||
|
||||
Pair time (%) = 0.058588 (77.3)
|
||||
Neigh time (%) = 0.00277781 (3.665)
|
||||
Comm time (%) = 0.00077343 (1.02045)
|
||||
Outpt time (%) = 0.00515795 (6.80531)
|
||||
Other time (%) = 0.00849581 (11.2092)
|
||||
|
||||
Nlocal: 420 ave 420 max 420 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 119 ave 119 max 119 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 3734 ave 3734 max 3734 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 3734
|
||||
Ave neighs/atom = 8.89048
|
||||
Neighbor list builds = 17
|
||||
Dangerous builds = 0
|
||||
|
|
@ -1,374 +0,0 @@
|
|||
LAMMPS (21 May 2008)
|
||||
# 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 = 2.13359 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
0 0 -3.1727576 0 -3.1727576 -1.5980059 444.44898
|
||||
10 0 -3.1805305 0 -3.1805305 -1.3022518 440.53426
|
||||
20 0 -3.1852211 0 -3.1852211 -1.1504773 438.82144
|
||||
30 0 -3.1897313 0 -3.1897313 -0.89994803 435.57358
|
||||
40 0 -3.1905969 0 -3.1905969 -0.79831934 435.57358
|
||||
50 0 -3.1908121 0 -3.1908121 -0.74804622 435.57358
|
||||
60 0 -3.1909265 0 -3.1909265 -0.69982255 435.57358
|
||||
62 0 -3.1909324 0 -3.1909324 -0.69984937 435.57358
|
||||
Loop time of 0.195302 on 4 procs for 62 steps with 420 atoms
|
||||
|
||||
Minimization stats:
|
||||
Stopping criterion = energy tolerance
|
||||
Energy initial, next-to-last, final =
|
||||
-3.17275755126 -3.19093059349 -3.19093241947
|
||||
Force two-norm initial, final = 6.74302 0.389376
|
||||
Force max component initial, final = 1.46877 0.0465566
|
||||
Final line search alpha, max atom move = 0.00891891 0.000415234
|
||||
Iterations, force evaluations = 62 337
|
||||
|
||||
Pair time (%) = 0.0169503 (8.67903)
|
||||
Neigh time (%) = 0.000139177 (0.0712624)
|
||||
Comm time (%) = 0.102262 (52.3607)
|
||||
Outpt time (%) = 0.00876337 (4.48709)
|
||||
Other time (%) = 0.0671875 (34.4019)
|
||||
|
||||
Nlocal: 105 ave 113 max 98 min
|
||||
Histogram: 1 0 1 0 0 0 1 0 0 1
|
||||
Nghost: 84 ave 91 max 76 min
|
||||
Histogram: 1 0 0 0 1 0 0 1 0 1
|
||||
Neighs: 895 ave 916 max 868 min
|
||||
Histogram: 1 0 0 1 0 0 0 0 0 2
|
||||
|
||||
Total # of neighbors = 3580
|
||||
Ave neighs/atom = 8.52381
|
||||
Neighbor list builds = 3
|
||||
Dangerous builds = 0
|
||||
|
||||
fix 4 all indent 5000.0 sphere 10 13.0 0 6.0
|
||||
fix_modify 4 energy yes
|
||||
minimize 1.0e-6 1.0e-6 1000 1000
|
||||
Memory usage per processor = 2.1337 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
62 0 -3.1909324 0 -2.1616994 -0.69975283 435.63367
|
||||
70 0 -3.1623092 0 -3.1567788 -0.29850166 435.63305
|
||||
80 0 -3.1762926 0 -3.1748715 -0.35755222 435.96901
|
||||
90 0 -3.1789632 0 -3.1779258 -0.32349148 435.69881
|
||||
100 0 -3.1799259 0 -3.1789996 -0.29722727 435.53439
|
||||
110 0 -3.1806761 0 -3.1797642 -0.25692976 435.13697
|
||||
120 0 -3.1809142 0 -3.1801529 -0.22277366 434.45467
|
||||
130 0 -3.1812045 0 -3.1804711 -0.17432467 434.93849
|
||||
133 0 -3.1811808 0 -3.180483 -0.17028649 434.93849
|
||||
Loop time of 0.244739 on 4 procs for 71 steps with 420 atoms
|
||||
|
||||
Minimization stats:
|
||||
Stopping criterion = energy tolerance
|
||||
Energy initial, next-to-last, final =
|
||||
-2.16169943481 -3.18048036213 -3.18048296345
|
||||
Force two-norm initial, final = 1631.5 0.578482
|
||||
Force max component initial, final = 1199.98 0.329125
|
||||
Final line search alpha, max atom move = 0.00349203 0.00114931
|
||||
Iterations, force evaluations = 71 355
|
||||
|
||||
Pair time (%) = 0.017894 (7.31145)
|
||||
Neigh time (%) = 0.0011586 (0.4734)
|
||||
Comm time (%) = 0.112865 (46.1166)
|
||||
Outpt time (%) = 0.0102966 (4.20717)
|
||||
Other time (%) = 0.102525 (41.8914)
|
||||
|
||||
Nlocal: 105 ave 111 max 97 min
|
||||
Histogram: 1 0 0 0 1 0 0 0 1 1
|
||||
Nghost: 87.5 ave 94 max 83 min
|
||||
Histogram: 1 1 0 0 1 0 0 0 0 1
|
||||
Neighs: 899.5 ave 999 max 780 min
|
||||
Histogram: 1 0 1 0 0 0 0 0 0 2
|
||||
|
||||
Total # of neighbors = 3598
|
||||
Ave neighs/atom = 8.56667
|
||||
Neighbor list builds = 26
|
||||
Dangerous builds = 0
|
||||
|
||||
fix 4 all indent 1000.0 sphere 10 12.5 0 6.0
|
||||
fix_modify 4 energy yes
|
||||
minimize 1.0e-6 1.0e-6 1000 1000
|
||||
Memory usage per processor = 2.1337 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
133 0 -3.1811808 0 -0.18671581 -0.17039738 434.65545
|
||||
140 0 -2.9568412 0 -2.6132958 1.8016846 434.65108
|
||||
150 0 -3.0386882 0 -2.9999474 1.4984083 434.62898
|
||||
160 0 -3.0826407 0 -3.0685811 1.2551644 434.57947
|
||||
170 0 -3.0981887 0 -3.088612 1.1595488 434.77255
|
||||
180 0 -3.1008782 0 -3.092831 1.1609479 435.01081
|
||||
190 0 -3.1020574 0 -3.0940645 1.1745346 433.50297
|
||||
Loop time of 0.151218 on 4 procs for 57 steps with 420 atoms
|
||||
|
||||
Minimization stats:
|
||||
Stopping criterion = energy tolerance
|
||||
Energy initial, next-to-last, final =
|
||||
-0.186715805594 -3.09406360571 -3.09406448654
|
||||
Force two-norm initial, final = 1763.46 2.8639
|
||||
Force max component initial, final = 923.871 0.542549
|
||||
Final line search alpha, max atom move = 4.44737e-05 2.41292e-05
|
||||
Iterations, force evaluations = 57 213
|
||||
|
||||
Pair time (%) = 0.0106732 (7.05812)
|
||||
Neigh time (%) = 0.000609338 (0.402953)
|
||||
Comm time (%) = 0.0673354 (44.5286)
|
||||
Outpt time (%) = 0.00733972 (4.85372)
|
||||
Other time (%) = 0.0652606 (43.1566)
|
||||
|
||||
Nlocal: 105 ave 111 max 100 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 1 1
|
||||
Nghost: 95 ave 97 max 94 min
|
||||
Histogram: 2 0 0 1 0 0 0 0 0 1
|
||||
Neighs: 919.25 ave 1002 max 841 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 1 1
|
||||
|
||||
Total # of neighbors = 3677
|
||||
Ave neighs/atom = 8.75476
|
||||
Neighbor list builds = 14
|
||||
Dangerous builds = 0
|
||||
|
||||
fix 4 all indent 1000.0 sphere 10 12.0 0 6.0
|
||||
fix_modify 4 energy yes
|
||||
minimize 1.0e-6 1.0e-6 1000 1000
|
||||
Memory usage per processor = 2.1337 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
190 0 -3.1020574 0 2.0879207 1.1717514 434.53266
|
||||
200 0 -2.6526837 0 -2.2204899 4.9402286 434.50195
|
||||
210 0 -2.8249714 0 -2.7487333 3.9661938 440.62768
|
||||
220 0 -2.8949553 0 -2.8686149 3.5486763 442.64135
|
||||
230 0 -2.9341012 0 -2.918716 3.2037914 445.61973
|
||||
240 0 -2.945263 0 -2.9321043 3.1039145 447.45331
|
||||
250 0 -2.951342 0 -2.9386967 3.0244918 449.75516
|
||||
260 0 -2.9621939 0 -2.9504774 2.8850797 454.0499
|
||||
270 0 -2.9688775 0 -2.9574839 2.8368447 456.93443
|
||||
280 0 -2.9734478 0 -2.96335 2.7700408 459.48311
|
||||
290 0 -2.9847809 0 -2.9764627 2.6320292 459.48311
|
||||
300 0 -3.0040805 0 -2.9959046 2.3950577 463.79192
|
||||
310 0 -3.0341912 0 -3.0273837 1.9732267 467.79314
|
||||
320 0 -3.0731303 0 -3.0655636 1.4582214 468.69565
|
||||
330 0 -3.0926057 0 -3.0874424 1.319003 469.93704
|
||||
340 0 -3.107211 0 -3.1011349 1.1546194 469.95306
|
||||
350 0 -3.1108793 0 -3.1046768 1.1127509 470.06157
|
||||
360 0 -3.1117881 0 -3.1054768 1.082638 470.06157
|
||||
364 0 -3.1119921 0 -3.1056 1.0764114 470.64428
|
||||
Loop time of 0.442124 on 4 procs for 174 steps with 420 atoms
|
||||
|
||||
Minimization stats:
|
||||
Stopping criterion = energy tolerance
|
||||
Energy initial, next-to-last, final =
|
||||
2.0879207472 -3.10559786164 -3.1056000465
|
||||
Force two-norm initial, final = 2347.57 1.55187
|
||||
Force max component initial, final = 1040.59 0.272401
|
||||
Final line search alpha, max atom move = 0.000362691 9.87974e-05
|
||||
Iterations, force evaluations = 174 627
|
||||
|
||||
Pair time (%) = 0.0312243 (7.06233)
|
||||
Neigh time (%) = 0.00168264 (0.380581)
|
||||
Comm time (%) = 0.194638 (44.0235)
|
||||
Outpt time (%) = 0.0250429 (5.66422)
|
||||
Other time (%) = 0.189536 (42.8694)
|
||||
|
||||
Nlocal: 105 ave 124 max 88 min
|
||||
Histogram: 1 1 0 0 0 0 0 1 0 1
|
||||
Nghost: 91 ave 101 max 83 min
|
||||
Histogram: 1 0 1 0 0 1 0 0 0 1
|
||||
Neighs: 895.75 ave 1115 max 701 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 1 1
|
||||
|
||||
Total # of neighbors = 3583
|
||||
Ave neighs/atom = 8.53095
|
||||
Neighbor list builds = 37
|
||||
Dangerous builds = 0
|
||||
|
||||
fix 4 all indent 1000.0 sphere 10 11.4 0 6.0
|
||||
fix_modify 4 energy yes
|
||||
minimize 1.0e-6 1.0e-6 1000 1000
|
||||
Memory usage per processor = 2.13412 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
364 0 -3.1119921 0 5.298237 1.0771566 470.31871
|
||||
370 0 -2.4706074 0 -0.46762265 5.6645357 470.32512
|
||||
380 0 -2.5654967 0 -2.2868489 5.7091963 472.21069
|
||||
390 0 -2.7900999 0 -2.7382868 4.3936563 475.50311
|
||||
400 0 -2.8964643 0 -2.8678983 3.6413245 478.51257
|
||||
410 0 -2.9215437 0 -2.9039148 3.4292005 481.10502
|
||||
420 0 -2.932025 0 -2.9189824 3.3118799 481.94612
|
||||
430 0 -2.9441386 0 -2.9331795 3.0690119 486.08079
|
||||
440 0 -2.9535012 0 -2.9448517 2.894999 486.93505
|
||||
450 0 -2.9655482 0 -2.9565479 2.764485 487.55059
|
||||
460 0 -2.9781289 0 -2.9685763 2.6237204 488.19495
|
||||
470 0 -2.9855619 0 -2.9749667 2.5373271 488.87918
|
||||
480 0 -2.9979445 0 -2.9871212 2.4094118 488.39681
|
||||
490 0 -3.0061397 0 -2.9952104 2.3160128 488.96413
|
||||
500 0 -3.0277451 0 -3.0182291 2.1035708 489.43065
|
||||
510 0 -3.0325642 0 -3.0225811 2.0403541 489.96211
|
||||
520 0 -3.036465 0 -3.0258406 1.9813961 490.66038
|
||||
Loop time of 0.398392 on 4 procs for 156 steps with 420 atoms
|
||||
|
||||
Minimization stats:
|
||||
Stopping criterion = energy tolerance
|
||||
Energy initial, next-to-last, final =
|
||||
5.29823695273 -3.02584005386 -3.02584061747
|
||||
Force two-norm initial, final = 3139.62 3.91937
|
||||
Force max component initial, final = 1384.24 0.791964
|
||||
Final line search alpha, max atom move = 1.53242e-05 1.21362e-05
|
||||
Iterations, force evaluations = 156 554
|
||||
|
||||
Pair time (%) = 0.0276904 (6.95053)
|
||||
Neigh time (%) = 0.0014354 (0.360298)
|
||||
Comm time (%) = 0.177661 (44.5945)
|
||||
Outpt time (%) = 0.0231554 (5.81222)
|
||||
Other time (%) = 0.16845 (42.2825)
|
||||
|
||||
Nlocal: 105 ave 120 max 88 min
|
||||
Histogram: 1 1 0 0 0 0 0 0 0 2
|
||||
Nghost: 93.75 ave 101 max 86 min
|
||||
Histogram: 1 1 0 0 0 0 0 0 0 2
|
||||
Neighs: 932.5 ave 1122 max 719 min
|
||||
Histogram: 1 1 0 0 0 0 0 0 0 2
|
||||
|
||||
Total # of neighbors = 3730
|
||||
Ave neighs/atom = 8.88095
|
||||
Neighbor list builds = 32
|
||||
Dangerous builds = 0
|
||||
|
||||
fix 4 all indent 1000.0 sphere 10 11.2 0 6.0
|
||||
fix_modify 4 energy yes
|
||||
minimize 1.0e-6 1.0e-6 1000 1000
|
||||
Memory usage per processor = 2.13417 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
520 0 -3.036465 0 -2.5645975 1.9835257 490.13358
|
||||
530 0 -2.9573732 0 -2.9070091 2.8284983 490.25643
|
||||
540 0 -2.9588212 0 -2.9314259 2.8725676 490.27534
|
||||
550 0 -2.9610691 0 -2.9402566 2.8788187 489.96007
|
||||
555 0 -2.961503 0 -2.9405195 2.8746792 490.02321
|
||||
Loop time of 0.102779 on 4 procs for 35 steps with 420 atoms
|
||||
|
||||
Minimization stats:
|
||||
Stopping criterion = energy tolerance
|
||||
Energy initial, next-to-last, final =
|
||||
-2.56459752176 -2.94051952347 -2.94051952521
|
||||
Force two-norm initial, final = 435.594 4.76669
|
||||
Force max component initial, final = 239.583 0.740992
|
||||
Final line search alpha, max atom move = 3.21755e-08 2.38418e-08
|
||||
Iterations, force evaluations = 35 162
|
||||
|
||||
Pair time (%) = 0.00810117 (7.88211)
|
||||
Neigh time (%) = 0.000264108 (0.256967)
|
||||
Comm time (%) = 0.0478805 (46.5859)
|
||||
Outpt time (%) = 0.00421453 (4.10057)
|
||||
Other time (%) = 0.0423188 (41.1745)
|
||||
|
||||
Nlocal: 105 ave 122 max 87 min
|
||||
Histogram: 1 1 0 0 0 0 0 0 0 2
|
||||
Nghost: 94.25 ave 103 max 85 min
|
||||
Histogram: 1 0 1 0 0 0 0 1 0 1
|
||||
Neighs: 967.5 ave 1175 max 732 min
|
||||
Histogram: 1 1 0 0 0 0 0 0 0 2
|
||||
|
||||
Total # of neighbors = 3870
|
||||
Ave neighs/atom = 9.21429
|
||||
Neighbor list builds = 6
|
||||
Dangerous builds = 0
|
||||
|
||||
fix 4 all indent 1000.0 sphere 10 11.0 0 6.0
|
||||
fix_modify 4 energy yes
|
||||
minimize 1.0e-6 1.0e-6 1000 1000
|
||||
Memory usage per processor = 2.13417 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
555 0 -2.961503 0 -2.2877493 2.8751077 489.95017
|
||||
560 0 -2.8344545 0 -2.7178932 4.0070178 489.9685
|
||||
570 0 -2.8416708 0 -2.7942509 4.0898832 489.94064
|
||||
580 0 -2.8533166 0 -2.8157525 4.037354 490.08268
|
||||
590 0 -2.8684931 0 -2.8438659 3.9512523 491.28069
|
||||
600 0 -2.8931986 0 -2.873389 3.6795318 495.68999
|
||||
610 0 -2.9185227 0 -2.9031181 3.4245451 501.20762
|
||||
620 0 -2.9459421 0 -2.9340958 3.1457774 506.56569
|
||||
630 0 -2.9664702 0 -2.9555106 2.9687571 508.81195
|
||||
640 0 -2.9825303 0 -2.972447 2.8299588 511.123
|
||||
650 0 -2.9898857 0 -2.9793125 2.7459514 512.06965
|
||||
660 0 -2.9972242 0 -2.9861323 2.6336573 513.79477
|
||||
670 0 -3.0011334 0 -2.9898313 2.5703138 514.08613
|
||||
680 0 -3.0047158 0 -2.9928666 2.5186384 514.30437
|
||||
690 0 -3.006177 0 -2.9941837 2.5029598 513.35582
|
||||
700 0 -3.0070307 0 -2.99484 2.4844535 513.35582
|
||||
710 0 -3.0085036 0 -2.9958931 2.4321016 514.61101
|
||||
720 0 -3.0091542 0 -2.9962012 2.3910347 517.24803
|
||||
730 0 -3.0092026 0 -2.9963461 2.3934124 515.38352
|
||||
740 0 -3.0095191 0 -2.9964638 2.3793318 515.38352
|
||||
748 0 -3.0095449 0 -2.9965397 2.3669912 517.32503
|
||||
Loop time of 0.552679 on 4 procs for 193 steps with 420 atoms
|
||||
|
||||
Minimization stats:
|
||||
Stopping criterion = energy tolerance
|
||||
Energy initial, next-to-last, final =
|
||||
-2.28774930201 -2.99653743495 -2.99653965384
|
||||
Force two-norm initial, final = 527.637 0.855847
|
||||
Force max component initial, final = 237.878 0.232991
|
||||
Final line search alpha, max atom move = 0.00111439 0.000259642
|
||||
Iterations, force evaluations = 193 821
|
||||
|
||||
Pair time (%) = 0.0397109 (7.18517)
|
||||
Neigh time (%) = 0.00146961 (0.265907)
|
||||
Comm time (%) = 0.267403 (48.3831)
|
||||
Outpt time (%) = 0.0289575 (5.23948)
|
||||
Other time (%) = 0.215138 (38.9263)
|
||||
|
||||
Nlocal: 105 ave 132 max 79 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
Nghost: 96.5 ave 112 max 82 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
Neighs: 928.25 ave 1222 max 648 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
|
||||
Total # of neighbors = 3713
|
||||
Ave neighs/atom = 8.84048
|
||||
Neighbor list builds = 33
|
||||
Dangerous builds = 0
|
||||
|
|
@ -0,0 +1,55 @@
|
|||
LAMMPS (9 Jan 2009)
|
||||
# 2d indenter simulation with minimization instead of dynamics
|
||||
|
||||
dimension 2
|
||||
boundary p s p
|
||||
|
||||
atom_style atomic
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 5
|
||||
|
||||
# create geometry
|
||||
|
||||
lattice hex 0.9
|
||||
Lattice spacing in x,y,z = 1.1327 1.96189 1.1327
|
||||
region box block 0 20 0 10 -0.25 0.25
|
||||
create_box 2 box
|
||||
Created orthogonal box = (0 0 -0.283174) to (22.6539 19.6189 0.283174)
|
||||
1 by 1 by 1 processor grid
|
||||
create_atoms 1 box
|
||||
Created 420 atoms
|
||||
|
||||
mass * 1.0
|
||||
|
||||
# LJ potentials
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff * * 1.0 1.0 2.5
|
||||
|
||||
# define groups
|
||||
|
||||
region 1 block INF INF INF 1.25 INF INF
|
||||
group lower region 1
|
||||
60 atoms in group lower
|
||||
group mobile subtract all lower
|
||||
360 atoms in group mobile
|
||||
set group lower type 2
|
||||
60 settings made for type
|
||||
|
||||
# initial velocities
|
||||
|
||||
fix 2 lower setforce 0.0 0.0 0.0
|
||||
|
||||
# indenter
|
||||
|
||||
fix 5 all enforce2d
|
||||
|
||||
# minimize with indenter
|
||||
|
||||
thermo 10
|
||||
|
||||
dump 1 all atom 10 dump.indent
|
||||
dump_modify 1 scale no
|
||||
|
||||
minimize 1.0e-6 1000 1000
|
||||
ERROR: Illegal minimize command
|
||||
|
|
@ -0,0 +1,55 @@
|
|||
LAMMPS (9 Jan 2009)
|
||||
# 2d indenter simulation with minimization instead of dynamics
|
||||
|
||||
dimension 2
|
||||
boundary p s p
|
||||
|
||||
atom_style atomic
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 5
|
||||
|
||||
# create geometry
|
||||
|
||||
lattice hex 0.9
|
||||
Lattice spacing in x,y,z = 1.1327 1.96189 1.1327
|
||||
region box block 0 20 0 10 -0.25 0.25
|
||||
create_box 2 box
|
||||
Created orthogonal box = (0 0 -0.283174) to (22.6539 19.6189 0.283174)
|
||||
2 by 2 by 1 processor grid
|
||||
create_atoms 1 box
|
||||
Created 420 atoms
|
||||
|
||||
mass * 1.0
|
||||
|
||||
# LJ potentials
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff * * 1.0 1.0 2.5
|
||||
|
||||
# define groups
|
||||
|
||||
region 1 block INF INF INF 1.25 INF INF
|
||||
group lower region 1
|
||||
60 atoms in group lower
|
||||
group mobile subtract all lower
|
||||
360 atoms in group mobile
|
||||
set group lower type 2
|
||||
60 settings made for type
|
||||
|
||||
# initial velocities
|
||||
|
||||
fix 2 lower setforce 0.0 0.0 0.0
|
||||
|
||||
# indenter
|
||||
|
||||
fix 5 all enforce2d
|
||||
|
||||
# minimize with indenter
|
||||
|
||||
thermo 10
|
||||
|
||||
dump 1 all atom 10 dump.indent
|
||||
dump_modify 1 scale no
|
||||
|
||||
minimize 1.0e-6 1000 1000
|
||||
ERROR: Illegal minimize command
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
LAMMPS (21 May 2008)
|
||||
LAMMPS (9 Jan 2009)
|
||||
# Test of MEAM potential for SiC system
|
||||
|
||||
units metal
|
||||
|
|
@ -37,13 +37,13 @@ Step Temp E_pair E_mol TotEng Press
|
|||
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 0.127763 on 1 procs for 100 steps with 128 atoms
|
||||
Loop time of 0.128097 on 1 procs for 100 steps with 128 atoms
|
||||
|
||||
Pair time (%) = 0.120687 (94.4612)
|
||||
Neigh time (%) = 0.00334096 (2.61497)
|
||||
Comm time (%) = 0.000868797 (0.680007)
|
||||
Outpt time (%) = 0.00215125 (1.68378)
|
||||
Other time (%) = 0.000715494 (0.560017)
|
||||
Pair time (%) = 0.1211 (94.538)
|
||||
Neigh time (%) = 0.00314951 (2.45869)
|
||||
Comm time (%) = 0.00083971 (0.655527)
|
||||
Outpt time (%) = 0.00229883 (1.7946)
|
||||
Other time (%) = 0.00070858 (0.553159)
|
||||
|
||||
Nlocal: 128 ave 128 max 128 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
LAMMPS (21 May 2008)
|
||||
LAMMPS (9 Jan 2009)
|
||||
# Test of MEAM potential for SiC system
|
||||
|
||||
units metal
|
||||
|
|
@ -37,13 +37,13 @@ Step Temp E_pair E_mol TotEng Press
|
|||
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 0.143319 on 4 procs for 100 steps with 128 atoms
|
||||
Loop time of 0.151693 on 4 procs for 100 steps with 128 atoms
|
||||
|
||||
Pair time (%) = 0.100818 (70.3452)
|
||||
Neigh time (%) = 0.00115442 (0.805489)
|
||||
Comm time (%) = 0.0315838 (22.0374)
|
||||
Outpt time (%) = 0.00841707 (5.87294)
|
||||
Other time (%) = 0.00134581 (0.93903)
|
||||
Pair time (%) = 0.101719 (67.0561)
|
||||
Neigh time (%) = 0.00101835 (0.671322)
|
||||
Comm time (%) = 0.03768 (24.8397)
|
||||
Outpt time (%) = 0.00980991 (6.46697)
|
||||
Other time (%) = 0.0014652 (0.965902)
|
||||
|
||||
Nlocal: 32 ave 35 max 29 min
|
||||
Histogram: 1 0 0 1 0 0 1 0 0 1
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
LAMMPS (21 May 2008)
|
||||
LAMMPS (9 Jan 2009)
|
||||
# 3d metal shear simulation
|
||||
|
||||
units metal
|
||||
|
|
@ -70,13 +70,13 @@ Step Temp E_pair E_mol TotEng Press Volume
|
|||
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 2.46606 on 1 procs for 100 steps with 1912 atoms
|
||||
Loop time of 2.47236 on 1 procs for 100 steps with 1912 atoms
|
||||
|
||||
Pair time (%) = 2.43238 (98.6343)
|
||||
Neigh time (%) = 0.0218449 (0.885821)
|
||||
Comm time (%) = 0.00250888 (0.101736)
|
||||
Outpt time (%) = 0.00022912 (0.00929095)
|
||||
Other time (%) = 0.00909543 (0.368825)
|
||||
Pair time (%) = 2.43871 (98.6388)
|
||||
Neigh time (%) = 0.0216179 (0.874382)
|
||||
Comm time (%) = 0.00265622 (0.107437)
|
||||
Outpt time (%) = 0.000174284 (0.00704929)
|
||||
Other time (%) = 0.00920439 (0.372291)
|
||||
|
||||
Nlocal: 1912 ave 1912 max 1912 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
|
@ -140,13 +140,13 @@ Step Temp E_pair E_mol TotEng Press Volume
|
|||
2800 300 -8039.9073 0 -8004.1669 8048.8501 22956.277
|
||||
2900 300 -8039.6401 0 -8003.8996 7057.3819 23069.849
|
||||
3000 300 -8038.195 0 -8002.4546 3400.007 23199.297
|
||||
Loop time of 78.1257 on 1 procs for 3000 steps with 1912 atoms
|
||||
Loop time of 78.2034 on 1 procs for 3000 steps with 1912 atoms
|
||||
|
||||
Pair time (%) = 76.7401 (98.2264)
|
||||
Neigh time (%) = 0.942761 (1.20672)
|
||||
Comm time (%) = 0.0805891 (0.103153)
|
||||
Outpt time (%) = 0.0842321 (0.107816)
|
||||
Other time (%) = 0.27803 (0.355876)
|
||||
Pair time (%) = 76.8213 (98.2327)
|
||||
Neigh time (%) = 0.932473 (1.19237)
|
||||
Comm time (%) = 0.0822167 (0.105132)
|
||||
Outpt time (%) = 0.0906973 (0.115976)
|
||||
Other time (%) = 0.276702 (0.353824)
|
||||
|
||||
Nlocal: 1912 ave 1912 max 1912 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
LAMMPS (21 May 2008)
|
||||
LAMMPS (9 Jan 2009)
|
||||
# 3d metal shear simulation
|
||||
|
||||
units metal
|
||||
|
|
@ -70,13 +70,13 @@ Step Temp E_pair E_mol TotEng Press Volume
|
|||
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 0.738111 on 4 procs for 100 steps with 1912 atoms
|
||||
Loop time of 0.734527 on 4 procs for 100 steps with 1912 atoms
|
||||
|
||||
Pair time (%) = 0.680541 (92.2004)
|
||||
Neigh time (%) = 0.00550801 (0.74623)
|
||||
Comm time (%) = 0.039358 (5.33226)
|
||||
Outpt time (%) = 0.00177252 (0.240143)
|
||||
Other time (%) = 0.0109315 (1.48101)
|
||||
Pair time (%) = 0.680507 (92.6457)
|
||||
Neigh time (%) = 0.00553721 (0.753847)
|
||||
Comm time (%) = 0.0373332 (5.08262)
|
||||
Outpt time (%) = 0.00154328 (0.210106)
|
||||
Other time (%) = 0.00960594 (1.30777)
|
||||
|
||||
Nlocal: 478 ave 486 max 469 min
|
||||
Histogram: 1 0 1 0 0 0 0 0 1 1
|
||||
|
|
@ -140,13 +140,13 @@ Step Temp E_pair E_mol TotEng Press Volume
|
|||
2800 300 -8036.0227 0 -8000.2823 686.67133 22953.834
|
||||
2900 300 -8033.2512 0 -7997.5108 76.040969 23067.406
|
||||
3000 300 -8032.7731 0 -7997.0327 -170.54788 23202.96
|
||||
Loop time of 23.4772 on 4 procs for 3000 steps with 1912 atoms
|
||||
Loop time of 23.4653 on 4 procs for 3000 steps with 1912 atoms
|
||||
|
||||
Pair time (%) = 21.6076 (92.0366)
|
||||
Neigh time (%) = 0.240626 (1.02493)
|
||||
Comm time (%) = 1.2278 (5.22976)
|
||||
Outpt time (%) = 0.10237 (0.436041)
|
||||
Other time (%) = 0.298776 (1.27262)
|
||||
Pair time (%) = 21.6185 (92.1295)
|
||||
Neigh time (%) = 0.239488 (1.0206)
|
||||
Comm time (%) = 1.21423 (5.17458)
|
||||
Outpt time (%) = 0.120244 (0.512431)
|
||||
Other time (%) = 0.272872 (1.16287)
|
||||
|
||||
Nlocal: 478 ave 516 max 442 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 1 1
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
LAMMPS (21 May 2008)
|
||||
LAMMPS (9 Jan 2009)
|
||||
# 3d Lennard-Jones melt
|
||||
|
||||
units lj
|
||||
|
|
@ -36,13 +36,13 @@ Step Temp E_pair E_mol TotEng Press
|
|||
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 1.2689 on 1 procs for 250 steps with 4000 atoms
|
||||
Loop time of 1.26399 on 1 procs for 250 steps with 4000 atoms
|
||||
|
||||
Pair time (%) = 1.07107 (84.4098)
|
||||
Neigh time (%) = 0.116847 (9.20853)
|
||||
Comm time (%) = 0.020932 (1.64962)
|
||||
Outpt time (%) = 0.0287478 (2.26557)
|
||||
Other time (%) = 0.0312967 (2.46645)
|
||||
Pair time (%) = 1.06591 (84.3285)
|
||||
Neigh time (%) = 0.115021 (9.09978)
|
||||
Comm time (%) = 0.0208371 (1.64851)
|
||||
Outpt time (%) = 0.0314393 (2.4873)
|
||||
Other time (%) = 0.0307903 (2.43595)
|
||||
|
||||
Nlocal: 4000 ave 4000 max 4000 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
LAMMPS (21 May 2008)
|
||||
LAMMPS (9 Jan 2009)
|
||||
# 3d Lennard-Jones melt
|
||||
|
||||
units lj
|
||||
|
|
@ -36,13 +36,13 @@ Step Temp E_pair E_mol TotEng Press
|
|||
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 0.505746 on 4 procs for 250 steps with 4000 atoms
|
||||
Loop time of 0.528738 on 4 procs for 250 steps with 4000 atoms
|
||||
|
||||
Pair time (%) = 0.277338 (54.8375)
|
||||
Neigh time (%) = 0.0297899 (5.89028)
|
||||
Comm time (%) = 0.156375 (30.9197)
|
||||
Outpt time (%) = 0.032173 (6.36149)
|
||||
Other time (%) = 0.0100698 (1.99108)
|
||||
Pair time (%) = 0.273858 (51.7947)
|
||||
Neigh time (%) = 0.0298688 (5.64908)
|
||||
Comm time (%) = 0.176623 (33.4046)
|
||||
Outpt time (%) = 0.0376115 (7.11346)
|
||||
Other time (%) = 0.0107763 (2.03813)
|
||||
|
||||
Nlocal: 1000 ave 1010 max 982 min
|
||||
Histogram: 1 0 0 0 0 0 1 0 0 2
|
||||
|
|
@ -10,7 +10,7 @@ atom_style bond
|
|||
# Soft potential push-off
|
||||
|
||||
read_data data.micelle
|
||||
special_bonds 0 1 1
|
||||
special_bonds fene
|
||||
|
||||
pair_style soft 1.12246
|
||||
pair_coeff * * 1.0 20.0 1.12246
|
||||
|
|
|
|||
|
|
@ -1,4 +1,4 @@
|
|||
LAMMPS (21 May 2008)
|
||||
LAMMPS (9 Jan 2009)
|
||||
# 2d micelle simulation
|
||||
|
||||
dimension 2
|
||||
|
|
@ -20,7 +20,7 @@ read_data data.micelle
|
|||
1 = max # of 1-3 neighbors
|
||||
1 = max # of 1-4 neighbors
|
||||
2 = max # of special neighbors
|
||||
special_bonds 0 1 1
|
||||
special_bonds fene
|
||||
2 = max # of 1-2 neighbors
|
||||
2 = max # of special neighbors
|
||||
|
||||
|
|
@ -61,14 +61,14 @@ Step Temp E_pair E_mol TotEng Press
|
|||
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 0.300502 on 1 procs for 1000 steps with 1200 atoms
|
||||
Loop time of 0.302833 on 1 procs for 1000 steps with 1200 atoms
|
||||
|
||||
Pair time (%) = 0.202995 (67.5518)
|
||||
Bond time (%) = 0.0206611 (6.87553)
|
||||
Neigh time (%) = 0.0275362 (9.16338)
|
||||
Comm time (%) = 0.00611711 (2.03563)
|
||||
Outpt time (%) = 0.000581026 (0.193352)
|
||||
Other time (%) = 0.0426121 (14.1803)
|
||||
Pair time (%) = 0.204313 (67.4672)
|
||||
Bond time (%) = 0.0202148 (6.67523)
|
||||
Neigh time (%) = 0.0272338 (8.99302)
|
||||
Comm time (%) = 0.00609612 (2.01303)
|
||||
Outpt time (%) = 0.000386715 (0.127699)
|
||||
Other time (%) = 0.0445886 (14.7238)
|
||||
|
||||
Nlocal: 1200 ave 1200 max 1200 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
|
@ -177,14 +177,14 @@ Step Temp E_pair E_mol TotEng Press
|
|||
58000 0.46008975 -2.1189366 0.059119033 -1.6001112 0.6781833
|
||||
59000 0.45675715 -2.1231353 0.061231406 -1.6055274 0.62271773
|
||||
60000 0.45937135 -2.1293456 0.068515696 -1.6018413 0.52284735
|
||||
Loop time of 25.3203 on 1 procs for 60000 steps with 1200 atoms
|
||||
Loop time of 25.4408 on 1 procs for 60000 steps with 1200 atoms
|
||||
|
||||
Pair time (%) = 17.7009 (69.908)
|
||||
Bond time (%) = 1.21589 (4.80203)
|
||||
Neigh time (%) = 3.06021 (12.086)
|
||||
Comm time (%) = 0.564598 (2.22982)
|
||||
Outpt time (%) = 0.203498 (0.803696)
|
||||
Other time (%) = 2.5752 (10.1705)
|
||||
Pair time (%) = 17.8166 (70.0317)
|
||||
Bond time (%) = 1.20161 (4.72316)
|
||||
Neigh time (%) = 3.07406 (12.0832)
|
||||
Comm time (%) = 0.558109 (2.19376)
|
||||
Outpt time (%) = 0.221009 (0.868722)
|
||||
Other time (%) = 2.56937 (10.0994)
|
||||
|
||||
Nlocal: 1200 ave 1200 max 1200 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
LAMMPS (21 May 2008)
|
||||
LAMMPS (9 Jan 2009)
|
||||
# 2d micelle simulation
|
||||
|
||||
dimension 2
|
||||
|
|
@ -20,7 +20,7 @@ read_data data.micelle
|
|||
1 = max # of 1-3 neighbors
|
||||
1 = max # of 1-4 neighbors
|
||||
2 = max # of special neighbors
|
||||
special_bonds 0 1 1
|
||||
special_bonds fene
|
||||
2 = max # of 1-2 neighbors
|
||||
2 = max # of special neighbors
|
||||
|
||||
|
|
@ -61,14 +61,14 @@ Step Temp E_pair E_mol TotEng Press
|
|||
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 0.451741 on 4 procs for 1000 steps with 1200 atoms
|
||||
Loop time of 0.427121 on 4 procs for 1000 steps with 1200 atoms
|
||||
|
||||
Pair time (%) = 0.055 (12.1751)
|
||||
Bond time (%) = 0.0054844 (1.21406)
|
||||
Neigh time (%) = 0.00761467 (1.68563)
|
||||
Comm time (%) = 0.312935 (69.273)
|
||||
Outpt time (%) = 0.00906777 (2.0073)
|
||||
Other time (%) = 0.0616394 (13.6449)
|
||||
Pair time (%) = 0.0592797 (13.8789)
|
||||
Bond time (%) = 0.00585318 (1.37038)
|
||||
Neigh time (%) = 0.0079177 (1.85374)
|
||||
Comm time (%) = 0.289092 (67.6839)
|
||||
Outpt time (%) = 0.00772536 (1.80871)
|
||||
Other time (%) = 0.0572526 (13.4043)
|
||||
|
||||
Nlocal: 300 ave 305 max 292 min
|
||||
Histogram: 1 0 0 0 0 0 1 0 1 1
|
||||
|
|
@ -177,14 +177,14 @@ Step Temp E_pair E_mol TotEng Press
|
|||
58000 0.44119675 -2.1123324 0.061570128 -1.6099332 0.80512516
|
||||
59000 0.44879198 -2.0998451 0.052529358 -1.5988977 0.81118174
|
||||
60000 0.46206126 -2.1178369 0.06448607 -1.5916746 0.63817566
|
||||
Loop time of 30.5669 on 4 procs for 60000 steps with 1200 atoms
|
||||
Loop time of 31.5339 on 4 procs for 60000 steps with 1200 atoms
|
||||
|
||||
Pair time (%) = 4.76739 (15.5966)
|
||||
Bond time (%) = 0.330764 (1.0821)
|
||||
Neigh time (%) = 0.83275 (2.72435)
|
||||
Comm time (%) = 20.1822 (66.0263)
|
||||
Outpt time (%) = 0.245281 (0.80244)
|
||||
Other time (%) = 4.20852 (13.7682)
|
||||
Pair time (%) = 4.97391 (15.7732)
|
||||
Bond time (%) = 0.336061 (1.06571)
|
||||
Neigh time (%) = 0.830375 (2.63328)
|
||||
Comm time (%) = 21.0203 (66.6594)
|
||||
Outpt time (%) = 0.272605 (0.864484)
|
||||
Other time (%) = 4.10066 (13.004)
|
||||
|
||||
Nlocal: 300 ave 304 max 288 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 3
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
LAMMPS (21 May 2008)
|
||||
LAMMPS (9 Jan 2009)
|
||||
# 2d Lennard-Jones melt and subsequent energy minimization
|
||||
|
||||
units lj
|
||||
|
|
@ -45,13 +45,13 @@ Step Temp E_pair E_mol TotEng Press
|
|||
800 3.3016845 -0.76574803 0 2.5318094 15.639063
|
||||
900 3.4631643 -0.92710879 0 2.5317266 14.770503
|
||||
1000 3.3142629 -0.77918518 0 2.5309349 15.655215
|
||||
Loop time of 0.347704 on 1 procs for 1000 steps with 800 atoms
|
||||
Loop time of 0.347194 on 1 procs for 1000 steps with 800 atoms
|
||||
|
||||
Pair time (%) = 0.232571 (66.8876)
|
||||
Neigh time (%) = 0.0642586 (18.4808)
|
||||
Comm time (%) = 0.00830054 (2.38724)
|
||||
Outpt time (%) = 0.0115886 (3.33289)
|
||||
Other time (%) = 0.0309854 (8.91142)
|
||||
Pair time (%) = 0.231744 (66.7477)
|
||||
Neigh time (%) = 0.0636952 (18.3457)
|
||||
Comm time (%) = 0.0082705 (2.3821)
|
||||
Outpt time (%) = 0.0125039 (3.60141)
|
||||
Other time (%) = 0.0309803 (8.92307)
|
||||
|
||||
Nlocal: 800 ave 800 max 800 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
|
@ -83,7 +83,7 @@ Step Temp E_pair E_mol TotEng Press
|
|||
1400 3.3142629 -2.902264 0 0.40785611 1.6884403
|
||||
1450 3.3142629 -2.9064602 0 0.40365988 1.7024527
|
||||
1468 3.3142629 -2.9066747 0 0.40344535 1.7059968
|
||||
Loop time of 0.777846 on 1 procs for 468 steps with 800 atoms
|
||||
Loop time of 0.758161 on 1 procs for 468 steps with 800 atoms
|
||||
|
||||
Minimization stats:
|
||||
Stopping criterion = energy tolerance
|
||||
|
|
@ -94,11 +94,11 @@ Minimization stats:
|
|||
Final line search alpha, max atom move = 0.00526935 0.00166453
|
||||
Iterations, force evaluations = 468 1861
|
||||
|
||||
Pair time (%) = 0.671168 (86.2855)
|
||||
Neigh time (%) = 0.0293589 (3.77438)
|
||||
Comm time (%) = 0.010078 (1.29562)
|
||||
Outpt time (%) = 0.0204384 (2.62757)
|
||||
Other time (%) = 0.0468025 (6.01694)
|
||||
Pair time (%) = 0.649628 (85.6847)
|
||||
Neigh time (%) = 0.0291052 (3.83892)
|
||||
Comm time (%) = 0.0102394 (1.35055)
|
||||
Outpt time (%) = 0.0222235 (2.93123)
|
||||
Other time (%) = 0.0469654 (6.19464)
|
||||
|
||||
Nlocal: 800 ave 800 max 800 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
LAMMPS (21 May 2008)
|
||||
LAMMPS (9 Jan 2009)
|
||||
# 2d Lennard-Jones melt and subsequent energy minimization
|
||||
|
||||
units lj
|
||||
|
|
@ -45,13 +45,13 @@ Step Temp E_pair E_mol TotEng Press
|
|||
800 3.3016549 -0.7657205 0 2.5318073 15.639175
|
||||
900 3.4620767 -0.92601725 0 2.5317318 14.773629
|
||||
1000 3.287472 -0.75213644 0 2.5312262 15.801806
|
||||
Loop time of 0.540854 on 4 procs for 1000 steps with 800 atoms
|
||||
Loop time of 0.510269 on 4 procs for 1000 steps with 800 atoms
|
||||
|
||||
Pair time (%) = 0.0630118 (11.6504)
|
||||
Neigh time (%) = 0.017717 (3.27575)
|
||||
Comm time (%) = 0.35042 (64.7901)
|
||||
Outpt time (%) = 0.020339 (3.76053)
|
||||
Other time (%) = 0.089366 (16.5231)
|
||||
Pair time (%) = 0.0683098 (13.387)
|
||||
Neigh time (%) = 0.0191985 (3.76244)
|
||||
Comm time (%) = 0.319346 (62.584)
|
||||
Outpt time (%) = 0.021825 (4.27715)
|
||||
Other time (%) = 0.081589 (15.9894)
|
||||
|
||||
Nlocal: 200 ave 202 max 198 min
|
||||
Histogram: 1 0 1 0 0 0 0 1 0 1
|
||||
|
|
@ -80,7 +80,7 @@ Step Temp E_pair E_mol TotEng Press
|
|||
1250 3.287472 -2.8734488 0 0.40991379 1.7128405
|
||||
1300 3.287472 -2.877455 0 0.40590759 1.7118991
|
||||
1326 3.287472 -2.8781184 0 0.40524418 1.710365
|
||||
Loop time of 0.745146 on 4 procs for 326 steps with 800 atoms
|
||||
Loop time of 0.732036 on 4 procs for 326 steps with 800 atoms
|
||||
|
||||
Minimization stats:
|
||||
Stopping criterion = energy tolerance
|
||||
|
|
@ -91,11 +91,11 @@ Minimization stats:
|
|||
Final line search alpha, max atom move = 0.00240665 0.000400702
|
||||
Iterations, force evaluations = 326 1206
|
||||
|
||||
Pair time (%) = 0.112617 (15.1134)
|
||||
Neigh time (%) = 0.00467056 (0.626798)
|
||||
Comm time (%) = 0.36602 (49.1206)
|
||||
Outpt time (%) = 0.019726 (2.64726)
|
||||
Other time (%) = 0.242112 (32.4919)
|
||||
Pair time (%) = 0.124146 (16.959)
|
||||
Neigh time (%) = 0.00497228 (0.679239)
|
||||
Comm time (%) = 0.342775 (46.8249)
|
||||
Outpt time (%) = 0.021087 (2.88059)
|
||||
Other time (%) = 0.239055 (32.6562)
|
||||
|
||||
Nlocal: 200 ave 204 max 197 min
|
||||
Histogram: 1 0 1 0 1 0 0 0 0 1
|
||||
|
|
@ -24,7 +24,7 @@ neigh_modify delay 0 every 1
|
|||
fix 1 all nvt/sllod 1.0 1.0 1.0
|
||||
fix 2 all deform 1 xy erate 0.01 remap v
|
||||
|
||||
dump 1 all custom 500 dump.nemd tag type x y z
|
||||
dump 1 all custom 500 dump.nemd id type x y z
|
||||
|
||||
thermo 1000
|
||||
|
||||
|
|
|
|||
|
|
@ -1,4 +1,4 @@
|
|||
LAMMPS (21 May 2008)
|
||||
LAMMPS (9 Jan 2009)
|
||||
# 2d NEMD simulation
|
||||
|
||||
units lj
|
||||
|
|
@ -30,7 +30,7 @@ neigh_modify delay 0 every 1
|
|||
fix 1 all nvt/sllod 1.0 1.0 1.0
|
||||
fix 2 all deform 1 xy erate 0.01 remap v
|
||||
|
||||
dump 1 all custom 500 dump.nemd tag type x y z
|
||||
dump 1 all custom 500 dump.nemd id type x y z
|
||||
|
||||
thermo 1000
|
||||
|
||||
|
|
@ -88,13 +88,13 @@ Step Temp E_pair E_mol TotEng Press Volume
|
|||
48000 1.0444714 0.24354858 0 1.281492 5.167352 189.52855
|
||||
49000 1.0009963 0.28263617 0 1.2773762 6.3125521 189.52855
|
||||
50000 1.0897606 0.2494605 0 1.3324101 6.4210283 189.52855
|
||||
Loop time of 1.6234 on 1 procs for 50000 steps with 160 atoms
|
||||
Loop time of 1.63353 on 1 procs for 50000 steps with 160 atoms
|
||||
|
||||
Pair time (%) = 0.317492 (19.5573)
|
||||
Neigh time (%) = 0.18852 (11.6127)
|
||||
Comm time (%) = 0.0984259 (6.06296)
|
||||
Outpt time (%) = 0.0293596 (1.80853)
|
||||
Other time (%) = 0.989599 (60.9585)
|
||||
Pair time (%) = 0.317105 (19.4123)
|
||||
Neigh time (%) = 0.185803 (11.3743)
|
||||
Comm time (%) = 0.103937 (6.36274)
|
||||
Outpt time (%) = 0.0301955 (1.84848)
|
||||
Other time (%) = 0.996487 (61.0022)
|
||||
|
||||
Nlocal: 160 ave 160 max 160 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
LAMMPS (21 May 2008)
|
||||
LAMMPS (9 Jan 2009)
|
||||
# 2d NEMD simulation
|
||||
|
||||
units lj
|
||||
|
|
@ -30,7 +30,7 @@ neigh_modify delay 0 every 1
|
|||
fix 1 all nvt/sllod 1.0 1.0 1.0
|
||||
fix 2 all deform 1 xy erate 0.01 remap v
|
||||
|
||||
dump 1 all custom 500 dump.nemd tag type x y z
|
||||
dump 1 all custom 500 dump.nemd id type x y z
|
||||
|
||||
thermo 1000
|
||||
|
||||
|
|
@ -88,13 +88,13 @@ Step Temp E_pair E_mol TotEng Press Volume
|
|||
48000 1.0089185 0.2711447 0 1.2737574 6.3042831 189.52855
|
||||
49000 1.0584424 0.28195041 0 1.3337776 6.5027698 189.52855
|
||||
50000 1.0404332 0.28577101 0 1.3197015 6.2419453 189.52855
|
||||
Loop time of 22.236 on 4 procs for 50000 steps with 160 atoms
|
||||
Loop time of 21.0123 on 4 procs for 50000 steps with 160 atoms
|
||||
|
||||
Pair time (%) = 0.117888 (0.530169)
|
||||
Neigh time (%) = 0.0656884 (0.295415)
|
||||
Comm time (%) = 14.7994 (66.5562)
|
||||
Outpt time (%) = 0.0774301 (0.34822)
|
||||
Other time (%) = 7.17555 (32.27)
|
||||
Pair time (%) = 0.123089 (0.585793)
|
||||
Neigh time (%) = 0.068876 (0.327788)
|
||||
Comm time (%) = 13.8892 (66.1)
|
||||
Outpt time (%) = 0.0708349 (0.337111)
|
||||
Other time (%) = 6.86039 (32.6493)
|
||||
|
||||
Nlocal: 40 ave 41 max 39 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
|
|
@ -69,6 +69,6 @@ thermo 1000
|
|||
thermo_modify temp mobile
|
||||
|
||||
dump 1 all atom 100 dump.obstacle
|
||||
#dump 1 all custom 100 dump.custom tag type x y z vx vy
|
||||
#dump 1 all custom 100 dump.custom id type x y z vx vy
|
||||
|
||||
run 25000
|
||||
|
|
|
|||
|
|
@ -1,4 +1,4 @@
|
|||
LAMMPS (21 May 2008)
|
||||
LAMMPS (9 Jan 2009)
|
||||
# 2d LJ obstacle flow
|
||||
|
||||
dimension 2
|
||||
|
|
@ -82,7 +82,7 @@ thermo 1000
|
|||
thermo_modify temp mobile
|
||||
|
||||
dump 1 all atom 100 dump.obstacle
|
||||
#dump 1 all custom 100 dump.custom tag type x y z vx vy
|
||||
#dump 1 all custom 100 dump.custom id type x y z vx vy
|
||||
|
||||
run 25000
|
||||
Memory usage per processor = 1.70365 Mbytes
|
||||
|
|
@ -113,13 +113,13 @@ Step Temp E_pair E_mol TotEng Press Volume
|
|||
23000 1 -0.36252176 0 0.32408422 0.98605146 1457.477
|
||||
24000 1 -0.38519815 0 0.30140784 1.0132503 1466.8342
|
||||
25000 1 -0.38889832 0 0.29770766 0.99272161 1462.2441
|
||||
Loop time of 3.01278 on 1 procs for 25000 steps with 769 atoms
|
||||
Loop time of 3.06261 on 1 procs for 25000 steps with 769 atoms
|
||||
|
||||
Pair time (%) = 0.867625 (28.7981)
|
||||
Neigh time (%) = 0.200178 (6.64429)
|
||||
Comm time (%) = 0.0479047 (1.59005)
|
||||
Outpt time (%) = 0.27641 (9.17456)
|
||||
Other time (%) = 1.62067 (53.793)
|
||||
Pair time (%) = 0.855637 (27.9382)
|
||||
Neigh time (%) = 0.193352 (6.31331)
|
||||
Comm time (%) = 0.0499125 (1.62974)
|
||||
Outpt time (%) = 0.298109 (9.73383)
|
||||
Other time (%) = 1.6656 (54.3849)
|
||||
|
||||
Nlocal: 769 ave 769 max 769 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
LAMMPS (21 May 2008)
|
||||
LAMMPS (9 Jan 2009)
|
||||
# 2d LJ obstacle flow
|
||||
|
||||
dimension 2
|
||||
|
|
@ -82,7 +82,7 @@ thermo 1000
|
|||
thermo_modify temp mobile
|
||||
|
||||
dump 1 all atom 100 dump.obstacle
|
||||
#dump 1 all custom 100 dump.custom tag type x y z vx vy
|
||||
#dump 1 all custom 100 dump.custom id type x y z vx vy
|
||||
|
||||
run 25000
|
||||
Memory usage per processor = 1.6747 Mbytes
|
||||
|
|
@ -113,13 +113,13 @@ Step Temp E_pair E_mol TotEng Press Volume
|
|||
23000 1 -0.37098283 0 0.31562315 0.98141206 1460.3666
|
||||
24000 1 -0.37160721 0 0.31499877 0.98831948 1462.133
|
||||
25000 1 -0.39191532 0 0.29469067 1.0326092 1457.8187
|
||||
Loop time of 7.66898 on 4 procs for 25000 steps with 769 atoms
|
||||
Loop time of 8.12032 on 4 procs for 25000 steps with 769 atoms
|
||||
|
||||
Pair time (%) = 0.240548 (3.13664)
|
||||
Neigh time (%) = 0.0541248 (0.705762)
|
||||
Comm time (%) = 3.3025 (43.0631)
|
||||
Outpt time (%) = 0.277801 (3.6224)
|
||||
Other time (%) = 3.79401 (49.4721)
|
||||
Pair time (%) = 0.274675 (3.38257)
|
||||
Neigh time (%) = 0.0618342 (0.761475)
|
||||
Comm time (%) = 3.66549 (45.1397)
|
||||
Outpt time (%) = 0.321093 (3.95419)
|
||||
Other time (%) = 3.79723 (46.7621)
|
||||
|
||||
Nlocal: 192.25 ave 235 max 157 min
|
||||
Histogram: 1 1 0 0 0 0 1 0 0 1
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
LAMMPS (21 May 2008)
|
||||
LAMMPS (9 Jan 2009)
|
||||
# Solvated 5-mer peptide
|
||||
|
||||
units real
|
||||
|
|
@ -53,6 +53,7 @@ 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
|
||||
|
|
@ -70,7 +71,7 @@ TotEng = -5237.4580 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 = -845.4767
|
||||
---------------- Step 50 ----- CPU = 1.9220 (sec) ----------------
|
||||
---------------- Step 50 ----- CPU = 1.9242 (sec) ----------------
|
||||
TotEng = -5247.5482 KinEng = 1132.4030 Temp = 281.4752
|
||||
PotEng = -6379.9512 E_bond = 12.2118 E_angle = 31.7365
|
||||
E_dihed = 18.8145 E_impro = 2.3612 E_vdwl = 658.1773
|
||||
|
|
@ -84,12 +85,12 @@ SHAKE stats (type/ave/delta) on step 100
|
|||
14 0.96 0
|
||||
18 0.957201 5.38003e-06
|
||||
31 104.52 0.000502302
|
||||
---------------- Step 100 ----- CPU = 3.8466 (sec) ----------------
|
||||
---------------- Step 100 ----- CPU = 3.8485 (sec) ----------------
|
||||
TotEng = -5257.9998 KinEng = 1078.0523 Temp = 267.9656
|
||||
PotEng = -6336.0521 E_bond = 14.4828 E_angle = 43.4429
|
||||
E_dihed = 15.2569 E_impro = 2.3160 E_vdwl = 708.3270
|
||||
E_coul = 26786.2252 E_long = -33906.1028 Press = -648.6625
|
||||
---------------- Step 150 ----- CPU = 5.8126 (sec) ----------------
|
||||
---------------- Step 150 ----- CPU = 5.8168 (sec) ----------------
|
||||
TotEng = -5287.2845 KinEng = 1098.6038 Temp = 273.0740
|
||||
PotEng = -6385.8884 E_bond = 17.4924 E_angle = 32.8594
|
||||
E_dihed = 15.1624 E_impro = 1.6522 E_vdwl = 736.9699
|
||||
|
|
@ -103,12 +104,12 @@ SHAKE stats (type/ave/delta) on step 200
|
|||
14 0.96 0
|
||||
18 0.957201 3.59691e-06
|
||||
31 104.52 0.000388135
|
||||
---------------- Step 200 ----- CPU = 7.6880 (sec) ----------------
|
||||
---------------- Step 200 ----- CPU = 7.6942 (sec) ----------------
|
||||
TotEng = -5308.4506 KinEng = 1100.5139 Temp = 273.5487
|
||||
PotEng = -6408.9645 E_bond = 18.2714 E_angle = 33.3035
|
||||
E_dihed = 16.8154 E_impro = 2.6052 E_vdwl = 686.3197
|
||||
E_coul = 26735.6532 E_long = -33901.9330 Press = -1470.4759
|
||||
---------------- Step 250 ----- CPU = 9.6620 (sec) ----------------
|
||||
---------------- Step 250 ----- CPU = 9.6626 (sec) ----------------
|
||||
TotEng = -5294.1810 KinEng = 1071.1657 Temp = 266.2538
|
||||
PotEng = -6365.3468 E_bond = 14.2024 E_angle = 39.1969
|
||||
E_dihed = 19.4546 E_impro = 3.1388 E_vdwl = 753.6297
|
||||
|
|
@ -122,23 +123,23 @@ SHAKE stats (type/ave/delta) on step 300
|
|||
14 0.96 0
|
||||
18 0.957202 7.62681e-06
|
||||
31 104.52 0.000805945
|
||||
---------------- Step 300 ----- CPU = 11.6334 (sec) ----------------
|
||||
---------------- Step 300 ----- CPU = 11.6290 (sec) ----------------
|
||||
TotEng = -5251.4412 KinEng = 1123.4657 Temp = 279.2537
|
||||
PotEng = -6374.9069 E_bond = 14.2235 E_angle = 38.4664
|
||||
E_dihed = 18.1383 E_impro = 2.3705 E_vdwl = 715.5989
|
||||
E_coul = 26744.9563 E_long = -33908.6606 Press = -467.2646
|
||||
Loop time of 11.6334 on 1 procs for 300 steps with 2004 atoms
|
||||
Loop time of 11.629 on 1 procs for 300 steps with 2004 atoms
|
||||
|
||||
Pair time (%) = 8.95694 (76.9933)
|
||||
Bond time (%) = 0.0339992 (0.292255)
|
||||
Kspce time (%) = 1.24836 (10.7308)
|
||||
Neigh time (%) = 1.1949 (10.2713)
|
||||
Comm time (%) = 0.0653448 (0.5617)
|
||||
Outpt time (%) = 0.00594068 (0.0510657)
|
||||
Other time (%) = 0.127918 (1.09957)
|
||||
Pair time (%) = 8.94513 (76.9205)
|
||||
Bond time (%) = 0.0331271 (0.284865)
|
||||
Kspce time (%) = 1.26657 (10.8915)
|
||||
Neigh time (%) = 1.18585 (10.1973)
|
||||
Comm time (%) = 0.063648 (0.547319)
|
||||
Outpt time (%) = 0.00614452 (0.0528377)
|
||||
Other time (%) = 0.128576 (1.10564)
|
||||
|
||||
FFT time (% of Kspce) = 0.136571 (10.94)
|
||||
FFT Gflps 3d 1d-only = 1.20461 1.854
|
||||
FFT time (% of Kspce) = 0.134697 (10.6347)
|
||||
FFT Gflps 3d (1d only) = 1.22136 1.85639
|
||||
|
||||
Nlocal: 2004 ave 2004 max 2004 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
LAMMPS (21 May 2008)
|
||||
LAMMPS (9 Jan 2009)
|
||||
# Solvated 5-mer peptide
|
||||
|
||||
units real
|
||||
|
|
@ -53,6 +53,7 @@ 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
|
||||
|
|
@ -70,7 +71,7 @@ TotEng = -5237.4580 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 = -845.4767
|
||||
---------------- Step 50 ----- CPU = 0.6366 (sec) ----------------
|
||||
---------------- Step 50 ----- CPU = 0.6167 (sec) ----------------
|
||||
TotEng = -5247.5482 KinEng = 1132.4030 Temp = 281.4752
|
||||
PotEng = -6379.9512 E_bond = 12.2118 E_angle = 31.7365
|
||||
E_dihed = 18.8145 E_impro = 2.3612 E_vdwl = 658.1773
|
||||
|
|
@ -84,12 +85,12 @@ SHAKE stats (type/ave/delta) on step 100
|
|||
14 0.96 0
|
||||
18 0.957201 5.38003e-06
|
||||
31 104.52 0.000502302
|
||||
---------------- Step 100 ----- CPU = 1.2804 (sec) ----------------
|
||||
---------------- Step 100 ----- CPU = 1.2313 (sec) ----------------
|
||||
TotEng = -5257.9998 KinEng = 1078.0523 Temp = 267.9656
|
||||
PotEng = -6336.0521 E_bond = 14.4828 E_angle = 43.4429
|
||||
E_dihed = 15.2569 E_impro = 2.3160 E_vdwl = 708.3270
|
||||
E_coul = 26786.2252 E_long = -33906.1028 Press = -648.6625
|
||||
---------------- Step 150 ----- CPU = 1.9476 (sec) ----------------
|
||||
---------------- Step 150 ----- CPU = 1.8576 (sec) ----------------
|
||||
TotEng = -5287.2845 KinEng = 1098.6039 Temp = 273.0740
|
||||
PotEng = -6385.8883 E_bond = 17.4924 E_angle = 32.8594
|
||||
E_dihed = 15.1624 E_impro = 1.6522 E_vdwl = 736.9699
|
||||
|
|
@ -103,12 +104,12 @@ SHAKE stats (type/ave/delta) on step 200
|
|||
14 0.96 0
|
||||
18 0.957201 3.59691e-06
|
||||
31 104.52 0.000388135
|
||||
---------------- Step 200 ----- CPU = 2.5921 (sec) ----------------
|
||||
---------------- Step 200 ----- CPU = 2.4670 (sec) ----------------
|
||||
TotEng = -5308.4506 KinEng = 1100.5139 Temp = 273.5487
|
||||
PotEng = -6408.9645 E_bond = 18.2714 E_angle = 33.3035
|
||||
E_dihed = 16.8154 E_impro = 2.6052 E_vdwl = 686.3197
|
||||
E_coul = 26735.6532 E_long = -33901.9330 Press = -1470.4761
|
||||
---------------- Step 250 ----- CPU = 3.2541 (sec) ----------------
|
||||
---------------- Step 250 ----- CPU = 3.0966 (sec) ----------------
|
||||
TotEng = -5294.1811 KinEng = 1071.1657 Temp = 266.2538
|
||||
PotEng = -6365.3467 E_bond = 14.2024 E_angle = 39.1969
|
||||
E_dihed = 19.4546 E_impro = 3.1388 E_vdwl = 753.6297
|
||||
|
|
@ -122,23 +123,23 @@ SHAKE stats (type/ave/delta) on step 300
|
|||
14 0.96 0
|
||||
18 0.957202 7.62685e-06
|
||||
31 104.52 0.000805946
|
||||
---------------- Step 300 ----- CPU = 3.9119 (sec) ----------------
|
||||
---------------- Step 300 ----- CPU = 3.7318 (sec) ----------------
|
||||
TotEng = -5251.4403 KinEng = 1123.4658 Temp = 279.2538
|
||||
PotEng = -6374.9062 E_bond = 14.2235 E_angle = 38.4663
|
||||
E_dihed = 18.1383 E_impro = 2.3705 E_vdwl = 715.5987
|
||||
E_coul = 26744.9572 E_long = -33908.6606 Press = -467.2532
|
||||
Loop time of 3.91243 on 4 procs for 300 steps with 2004 atoms
|
||||
Loop time of 3.73245 on 4 procs for 300 steps with 2004 atoms
|
||||
|
||||
Pair time (%) = 2.14349 (54.7867)
|
||||
Bond time (%) = 0.0107697 (0.275269)
|
||||
Kspce time (%) = 0.751045 (19.1964)
|
||||
Neigh time (%) = 0.26354 (6.73596)
|
||||
Comm time (%) = 0.415519 (10.6205)
|
||||
Outpt time (%) = 0.0160949 (0.411378)
|
||||
Other time (%) = 0.31197 (7.97382)
|
||||
Pair time (%) = 2.12079 (56.8203)
|
||||
Bond time (%) = 0.00990421 (0.265354)
|
||||
Kspce time (%) = 0.742123 (19.883)
|
||||
Neigh time (%) = 0.263512 (7.06005)
|
||||
Comm time (%) = 0.334954 (8.97411)
|
||||
Outpt time (%) = 0.0165711 (0.443974)
|
||||
Other time (%) = 0.244595 (6.55321)
|
||||
|
||||
FFT time (% of Kspce) = 0.2215 (29.4923)
|
||||
FFT Gflps 3d 1d-only = 0.742726 5.19614
|
||||
FFT time (% of Kspce) = 0.225012 (30.3201)
|
||||
FFT Gflps 3d (1d only) = 0.731134 5.70596
|
||||
|
||||
Nlocal: 501 ave 508 max 490 min
|
||||
Histogram: 1 0 0 0 0 0 1 1 0 1
|
||||
|
|
@ -30,6 +30,6 @@ compute 1 all damage/atom
|
|||
timestep 1.0e-7
|
||||
thermo 100
|
||||
|
||||
dump 1 all custom 100 dump.peri tag type x y z c_1
|
||||
dump 1 all custom 100 dump.peri id type x y z c_1
|
||||
|
||||
run 1000
|
||||
|
|
|
|||
|
|
@ -1,4 +1,4 @@
|
|||
LAMMPS (21 May 2008)
|
||||
LAMMPS (9 Jan 2009)
|
||||
# small Peridynamic cylinder hit by projectile
|
||||
|
||||
units si
|
||||
|
|
@ -36,7 +36,7 @@ compute 1 all damage/atom
|
|||
timestep 1.0e-7
|
||||
thermo 100
|
||||
|
||||
dump 1 all custom 100 dump.peri tag type x y z c_1
|
||||
dump 1 all custom 100 dump.peri id type x y z c_1
|
||||
|
||||
run 1000
|
||||
Peridynamic bonds:
|
||||
|
|
@ -45,23 +45,23 @@ Peridynamic bonds:
|
|||
Memory usage per processor = 24.1148 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
0 0 0 0 0 0 5.41008e-07
|
||||
100 1.7890585e+24 0 0 129159.67 5.9057929e+14 5.41008e-07
|
||||
200 1.3549879e+27 0 0 97822279 3.8202532e+14 5.9404973e-07
|
||||
300 3.3009625e+27 865379.51 0 2.3917576e+08 -1.552503e+15 8.6166616e-07
|
||||
400 3.815184e+27 24236.443 0 2.7545843e+08 -1.49454e+15 1.0705801e-06
|
||||
500 4.2580877e+27 762934.07 0 3.0817221e+08 -6.1343833e+14 1.3323008e-06
|
||||
600 5.5126512e+27 22471413 0 4.2045291e+08 8.9342863e+14 1.6138199e-06
|
||||
700 1.1807414e+28 37464997 0 8.8989193e+08 6.2323168e+14 2.0255833e-06
|
||||
800 1.2424839e+28 726898.54 0 8.9772833e+08 1.4692969e+14 2.6348959e-06
|
||||
900 1.2358395e+28 4553038.1 0 8.9675758e+08 3.720887e+13 3.2593627e-06
|
||||
1000 1.2341057e+28 2589682.6 0 8.9354252e+08 1.9021348e+14 3.8882369e-06
|
||||
Loop time of 64.1566 on 1 procs for 1000 steps with 3487 atoms
|
||||
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 1.4692969e+14 2.6348959e-06
|
||||
900 1.2358395e+28 4532520.4 0 8.9673706e+08 3.720887e+13 3.2593627e-06
|
||||
1000 1.2341057e+28 3219932.8 0 8.9417277e+08 1.9021348e+14 3.8882369e-06
|
||||
Loop time of 64.4913 on 1 procs for 1000 steps with 3487 atoms
|
||||
|
||||
Pair time (%) = 62.9492 (98.1181)
|
||||
Neigh time (%) = 0.861746 (1.34319)
|
||||
Comm time (%) = 0.00329423 (0.00513467)
|
||||
Outpt time (%) = 0.100208 (0.156193)
|
||||
Other time (%) = 0.242142 (0.377423)
|
||||
Pair time (%) = 63.2826 (98.1258)
|
||||
Neigh time (%) = 0.855339 (1.32628)
|
||||
Comm time (%) = 0.00327039 (0.00507105)
|
||||
Outpt time (%) = 0.107231 (0.166271)
|
||||
Other time (%) = 0.242842 (0.37655)
|
||||
|
||||
Nlocal: 3487 ave 3487 max 3487 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
LAMMPS (21 May 2008)
|
||||
LAMMPS (9 Jan 2009)
|
||||
# small Peridynamic cylinder hit by projectile
|
||||
|
||||
units si
|
||||
|
|
@ -36,7 +36,7 @@ compute 1 all damage/atom
|
|||
timestep 1.0e-7
|
||||
thermo 100
|
||||
|
||||
dump 1 all custom 100 dump.peri tag type x y z c_1
|
||||
dump 1 all custom 100 dump.peri id type x y z c_1
|
||||
|
||||
run 1000
|
||||
Peridynamic bonds:
|
||||
|
|
@ -45,23 +45,23 @@ Peridynamic bonds:
|
|||
Memory usage per processor = 18.5019 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
0 0 0 0 0 0 5.41008e-07
|
||||
100 1.7890585e+24 0 0 129159.67 5.9057929e+14 5.41008e-07
|
||||
200 1.3549879e+27 0 0 97822279 3.8202532e+14 5.9404973e-07
|
||||
300 3.3009625e+27 865379.51 0 2.3917576e+08 -1.552503e+15 8.6166616e-07
|
||||
400 3.815184e+27 24236.443 0 2.7545843e+08 -1.49454e+15 1.0705801e-06
|
||||
500 4.2580877e+27 762934.07 0 3.0817221e+08 -6.1343833e+14 1.3323008e-06
|
||||
600 5.5126512e+27 22471413 0 4.2045291e+08 8.9342863e+14 1.6138199e-06
|
||||
700 1.1807414e+28 37464996 0 8.8989193e+08 6.2323168e+14 2.0255833e-06
|
||||
800 1.2424839e+28 726898.37 0 8.9772833e+08 1.4692968e+14 2.6348959e-06
|
||||
900 1.2358395e+28 4553037.2 0 8.9675758e+08 3.7208852e+13 3.2593627e-06
|
||||
1000 1.2341057e+28 2589760.5 0 8.9354264e+08 1.902153e+14 3.8882369e-06
|
||||
Loop time of 18.1195 on 4 procs for 1000 steps with 3487 atoms
|
||||
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 18.2142 on 4 procs for 1000 steps with 3487 atoms
|
||||
|
||||
Pair time (%) = 15.1613 (83.6735)
|
||||
Neigh time (%) = 0.20681 (1.14137)
|
||||
Comm time (%) = 2.51483 (13.8791)
|
||||
Outpt time (%) = 0.101843 (0.562062)
|
||||
Other time (%) = 0.13479 (0.743893)
|
||||
Pair time (%) = 15.3962 (84.5286)
|
||||
Neigh time (%) = 0.206764 (1.13518)
|
||||
Comm time (%) = 2.38466 (13.0923)
|
||||
Outpt time (%) = 0.106627 (0.585405)
|
||||
Other time (%) = 0.119937 (0.658485)
|
||||
|
||||
Nlocal: 871.75 ave 923 max 823 min
|
||||
Histogram: 1 0 0 1 0 0 1 0 0 1
|
||||
|
|
@ -16,19 +16,13 @@ neigh_modify delay 0
|
|||
# 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_style gran/hertz/history 4000.0 NULL 100.0 NULL 0.5 0
|
||||
pair_coeff * *
|
||||
|
||||
timestep 0.001
|
||||
|
||||
variable kn equal 2000.0
|
||||
variable gamman equal 50.0
|
||||
#variable kn equal 2000.0*sqrt(2.0)
|
||||
#variable gamman equal 50.0*sqrt(2.0)
|
||||
|
||||
fix 1 all nve/sphere
|
||||
fix 2 all gravity 1.0 spherical 0.0 -180.0
|
||||
fix zlower all wall/gran ${kn} NULL ${gamman} NULL 0.5 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
|
||||
|
|
|
|||
|
|
@ -14,21 +14,18 @@ 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 (it if were Hertzian).
|
||||
# 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
|
||||
|
||||
variable kn equal 2000.0*sqrt(2.0)
|
||||
variable gamman equal 50.0*sqrt(2.0)
|
||||
|
||||
fix 1 all nve/sphere
|
||||
fix 2 all gravity 1.0 spherical 0.0 -180.0
|
||||
fix xwalls all wall/gran ${kn} NULL ${gamman} NULL 0 1 &
|
||||
fix xwalls all wall/gran 4000.0 NULL 100.0 NULL 0 1 &
|
||||
xplane 0 100
|
||||
fix ywalls all wall/gran ${kn} NULL ${gamman} NULL 0 1 &
|
||||
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
|
||||
|
|
|
|||
|
|
@ -1,137 +0,0 @@
|
|||
LAMMPS (21 May 2008)
|
||||
# Pour granular particles into chute container, then induce flow
|
||||
|
||||
atom_style granular
|
||||
boundary p p fm
|
||||
newton off
|
||||
|
||||
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/history 2000.0 50.0 0.5 0
|
||||
timestep 0.001
|
||||
|
||||
fix 1 all nve/sphere
|
||||
fix 2 all gravity 1.0 spherical 0.0 -180.0
|
||||
fix zlower all wall/gran zplane 0.0 2000.0 50.0 0.5
|
||||
|
||||
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 = 3.27422 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 1424.6738 13.243803 6600
|
||||
4000 804 1725.9135 47.193854 6600
|
||||
5000 804 1605.9404 61.336034 6600
|
||||
6000 804 1364.6108 67.554058 6600
|
||||
7000 1206 1511.4113 74.376707 6600
|
||||
8000 1206 1418.913 57.671895 6600
|
||||
9000 1206 1255.7489 48.517269 6600
|
||||
10000 1608 1395.1949 50.233076 6600
|
||||
11000 1608 1231.4271 49.441618 6600
|
||||
12000 1608 1178.1027 41.300781 6600
|
||||
13000 2010 1318.0975 45.154764 6600
|
||||
14000 2010 1168.906 45.046369 6600
|
||||
15000 2010 991.83164 47.199522 6600
|
||||
16000 2412 1030.5908 42.172928 6600
|
||||
17000 2412 1040.764 42.35251 6600
|
||||
18000 2412 915.48473 38.944011 6600
|
||||
19000 2814 1004.7982 37.785123 6600
|
||||
20000 2814 943.31525 40.195691 6600
|
||||
21000 2814 775.08206 46.791635 6600
|
||||
22000 2814 506.44822 40.426627 6600
|
||||
23000 3000 422.1483 32.45423 6600
|
||||
24000 3000 365.17401 21.632169 6600
|
||||
25000 3000 220.87181 24.123943 6600
|
||||
Loop time of 20.231 on 1 procs for 25000 steps with 3000 atoms
|
||||
|
||||
Pair time (%) = 13.4518 (66.4912)
|
||||
Neigh time (%) = 1.66174 (8.21387)
|
||||
Comm time (%) = 0.362025 (1.78946)
|
||||
Outpt time (%) = 0.066838 (0.330375)
|
||||
Other time (%) = 4.68855 (23.1751)
|
||||
|
||||
Nlocal: 3000 ave 3000 max 3000 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 676 ave 676 max 676 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 13442 ave 13442 max 13442 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 13442
|
||||
Ave neighs/atom = 4.48067
|
||||
Neighbor list builds = 1152
|
||||
Dangerous builds = 0
|
||||
|
||||
unfix ins
|
||||
fix 2 all gravity 1.0 chute 26.0
|
||||
run 25000
|
||||
Memory usage per processor = 9.91094 Mbytes
|
||||
Step Atoms KinEng 1 Volume
|
||||
25000 3000 220.87181 24.123943 6600
|
||||
26000 3000 108.79862 20.458515 6600
|
||||
27000 3000 112.95727 12.664104 6600
|
||||
28000 3000 215.54144 11.782398 6600
|
||||
29000 3000 371.54504 14.420759 6600
|
||||
30000 3000 566.41521 19.512827 6600
|
||||
31000 3000 806.02711 27.02433 6600
|
||||
32000 3000 1120.8523 29.184297 6600
|
||||
33000 3000 1463.1136 39.128552 6600
|
||||
34000 3000 1891.5244 40.587604 6600
|
||||
35000 3000 2385.1262 50.786058 6600
|
||||
36000 3000 3032.2477 61.683546 6600
|
||||
37000 3000 3641.4351 73.734062 6600
|
||||
38000 3000 4437.2989 80.156198 6600
|
||||
39000 3000 5121.4213 91.975359 6600
|
||||
40000 3000 6104.1682 107.37087 6600
|
||||
41000 3000 7037.7666 111.54587 6600
|
||||
42000 3000 8098.2378 127.03506 6600
|
||||
43000 3000 9264.5588 136.68653 6600
|
||||
44000 3000 10435.983 166.01939 6600
|
||||
45000 3000 11791.776 174.23082 6600
|
||||
46000 3000 13107.257 187.32711 6600
|
||||
47000 3000 14573.417 198.76957 6600
|
||||
48000 3000 16081.514 219.64212 6600
|
||||
49000 3000 17731.002 236.51098 6600
|
||||
50000 3000 19431.348 255.96964 6600
|
||||
Loop time of 39.3461 on 1 procs for 25000 steps with 3000 atoms
|
||||
|
||||
Pair time (%) = 28.4144 (72.2164)
|
||||
Neigh time (%) = 2.58973 (6.58193)
|
||||
Comm time (%) = 0.766247 (1.94745)
|
||||
Outpt time (%) = 0.107744 (0.273835)
|
||||
Other time (%) = 7.46804 (18.9804)
|
||||
|
||||
Nlocal: 3000 ave 3000 max 3000 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 760 ave 760 max 760 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 14061 ave 14061 max 14061 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 14061
|
||||
Ave neighs/atom = 4.687
|
||||
Neighbor list builds = 826
|
||||
Dangerous builds = 0
|
||||
|
|
@ -1,137 +0,0 @@
|
|||
LAMMPS (21 May 2008)
|
||||
# Pour granular particles into chute container, then induce flow
|
||||
|
||||
atom_style granular
|
||||
boundary p p fm
|
||||
newton off
|
||||
|
||||
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/history 2000.0 50.0 0.5 0
|
||||
timestep 0.001
|
||||
|
||||
fix 1 all nve/sphere
|
||||
fix 2 all gravity 1.0 spherical 0.0 -180.0
|
||||
fix zlower all wall/gran zplane 0.0 2000.0 50.0 0.5
|
||||
|
||||
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 = 3.14935 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 1424.6738 13.243803 6600
|
||||
4000 804 1725.4319 47.250762 6600
|
||||
5000 804 1605.2015 60.084404 6600
|
||||
6000 804 1371.3425 69.247899 6600
|
||||
7000 1206 1524.3574 74.071529 6600
|
||||
8000 1206 1418.8999 60.727347 6600
|
||||
9000 1206 1258.0064 51.943448 6600
|
||||
10000 1608 1391.6571 50.505619 6600
|
||||
11000 1608 1232.8265 50.877674 6600
|
||||
12000 1608 1195.2804 46.358334 6600
|
||||
13000 2010 1315.8232 49.633638 6600
|
||||
14000 2010 1171.0007 43.965336 6600
|
||||
15000 2010 984.42685 42.714353 6600
|
||||
16000 2412 1028.8418 41.732668 6600
|
||||
17000 2412 1016.9257 44.039977 6600
|
||||
18000 2412 911.33181 36.804113 6600
|
||||
19000 2814 1002.0117 38.864202 6600
|
||||
20000 2814 960.38825 45.167894 6600
|
||||
21000 2814 747.55191 45.970768 6600
|
||||
22000 2814 523.67155 43.946925 6600
|
||||
23000 3000 438.80433 35.866677 6600
|
||||
24000 3000 350.60693 23.380222 6600
|
||||
25000 3000 232.00186 22.76523 6600
|
||||
Loop time of 12.3364 on 4 procs for 25000 steps with 3000 atoms
|
||||
|
||||
Pair time (%) = 3.62034 (29.3469)
|
||||
Neigh time (%) = 0.423409 (3.4322)
|
||||
Comm time (%) = 4.89279 (39.6614)
|
||||
Outpt time (%) = 0.0863795 (0.700201)
|
||||
Other time (%) = 3.31347 (26.8593)
|
||||
|
||||
Nlocal: 750 ave 763 max 730 min
|
||||
Histogram: 1 0 0 0 1 0 0 0 0 2
|
||||
Nghost: 393.25 ave 404 max 387 min
|
||||
Histogram: 1 0 2 0 0 0 0 0 0 1
|
||||
Neighs: 3584.25 ave 3654 max 3500 min
|
||||
Histogram: 1 0 0 0 1 0 0 1 0 1
|
||||
|
||||
Total # of neighbors = 14337
|
||||
Ave neighs/atom = 4.779
|
||||
Neighbor list builds = 1151
|
||||
Dangerous builds = 0
|
||||
|
||||
unfix ins
|
||||
fix 2 all gravity 1.0 chute 26.0
|
||||
run 25000
|
||||
Memory usage per processor = 9.68018 Mbytes
|
||||
Step Atoms KinEng 1 Volume
|
||||
25000 3000 232.00186 22.76523 6600
|
||||
26000 3000 106.03482 19.110968 6600
|
||||
27000 3000 117.35702 11.863221 6600
|
||||
28000 3000 210.16302 11.734546 6600
|
||||
29000 3000 364.51031 13.978019 6600
|
||||
30000 3000 615.67035 19.096214 6600
|
||||
31000 3000 903.47015 29.320372 6600
|
||||
32000 3000 1251.3923 32.674763 6600
|
||||
33000 3000 1705.6441 43.39215 6600
|
||||
34000 3000 2196.1688 50.259234 6600
|
||||
35000 3000 2774.3046 56.750935 6600
|
||||
36000 3000 3390.0639 66.826889 6600
|
||||
37000 3000 4108.0306 80.340967 6600
|
||||
38000 3000 4931.8421 82.362753 6600
|
||||
39000 3000 5798.3775 99.330342 6600
|
||||
40000 3000 6729.1245 110.92274 6600
|
||||
41000 3000 7780.6383 123.43956 6600
|
||||
42000 3000 8927.2592 135.00244 6600
|
||||
43000 3000 10032.341 144.35759 6600
|
||||
44000 3000 11220.512 163.73946 6600
|
||||
45000 3000 12527.526 182.56044 6600
|
||||
46000 3000 14021.788 208.42883 6600
|
||||
47000 3000 15724.627 221.7706 6600
|
||||
48000 3000 17394.628 231.95039 6600
|
||||
49000 3000 19056.668 255.27889 6600
|
||||
50000 3000 20908.007 287.26263 6600
|
||||
Loop time of 18.252 on 4 procs for 25000 steps with 3000 atoms
|
||||
|
||||
Pair time (%) = 7.67562 (42.0535)
|
||||
Neigh time (%) = 0.668073 (3.66027)
|
||||
Comm time (%) = 5.45432 (29.8833)
|
||||
Outpt time (%) = 0.128624 (0.704711)
|
||||
Other time (%) = 4.3254 (23.6982)
|
||||
|
||||
Nlocal: 750 ave 760 max 743 min
|
||||
Histogram: 1 0 1 1 0 0 0 0 0 1
|
||||
Nghost: 406 ave 408 max 402 min
|
||||
Histogram: 1 0 0 0 0 0 1 0 0 2
|
||||
Neighs: 3714 ave 3765 max 3659 min
|
||||
Histogram: 1 0 0 0 1 1 0 0 0 1
|
||||
|
||||
Total # of neighbors = 14856
|
||||
Ave neighs/atom = 4.952
|
||||
Neighbor list builds = 850
|
||||
Dangerous builds = 0
|
||||
|
|
@ -1,90 +0,0 @@
|
|||
LAMMPS (21 May 2008)
|
||||
# Pour 2d granular particles into container
|
||||
|
||||
dimension 2
|
||||
atom_style granular
|
||||
boundary f fm p
|
||||
newton off
|
||||
|
||||
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 (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/hertzian 2000.0 50.0 0.5 0
|
||||
timestep 0.001
|
||||
|
||||
fix 1 all nve/sphere
|
||||
fix 2 all gravity 1.0 spherical 0.0 -180.0
|
||||
fix xwalls all wall/gran xplane 0 100 50 0
|
||||
fix ywalls all wall/gran yplane 0 NULL 50 0
|
||||
|
||||
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 = 3.12551 Mbytes
|
||||
Step Atoms KinEng 1 Volume
|
||||
0 0 -0 0 5000
|
||||
1000 224 348.20549 0 5000
|
||||
2000 224 650.98655 0 5000
|
||||
3000 224 1056.0039 0 5000
|
||||
4000 448 1941.6817 0 5000
|
||||
5000 448 2869.092 0 5000
|
||||
6000 448 3244.0285 59.709037 5000
|
||||
7000 672 3381.9514 72.635418 5000
|
||||
8000 672 3209.9845 135.37739 5000
|
||||
9000 672 3037.2686 125.65507 5000
|
||||
10000 896 2983.0247 113.16927 5000
|
||||
11000 896 2808.8482 72.058343 5000
|
||||
12000 896 2750.718 73.383261 5000
|
||||
13000 1000 2726.6048 65.657144 5000
|
||||
14000 1000 2512.3122 60.161228 5000
|
||||
15000 1000 2081.7342 49.717007 5000
|
||||
16000 1000 1454.4989 55.593577 5000
|
||||
17000 1000 838.42356 47.392952 5000
|
||||
18000 1000 591.78268 31.70284 5000
|
||||
19000 1000 267.16614 26.169498 5000
|
||||
20000 1000 39.186825 15.992488 5000
|
||||
21000 1000 25.943515 7.3119929 5000
|
||||
22000 1000 15.094337 4.2244747 5000
|
||||
23000 1000 8.3263828 2.7944168 5000
|
||||
24000 1000 4.0127427 1.5742141 5000
|
||||
25000 1000 1.6900361 0.87976982 5000
|
||||
Loop time of 6.8258 on 1 procs for 25000 steps with 1000 atoms
|
||||
|
||||
Pair time (%) = 3.86265 (56.5889)
|
||||
Neigh time (%) = 0.370904 (5.43385)
|
||||
Comm time (%) = 0.0147769 (0.216486)
|
||||
Outpt time (%) = 0.113987 (1.66994)
|
||||
Other time (%) = 2.46349 (36.0908)
|
||||
|
||||
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: 2475 ave 2475 max 2475 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 2475
|
||||
Ave neighs/atom = 2.475
|
||||
Neighbor list builds = 1627
|
||||
Dangerous builds = 0
|
||||
|
|
@ -1,90 +0,0 @@
|
|||
LAMMPS (21 May 2008)
|
||||
# Pour 2d granular particles into container
|
||||
|
||||
dimension 2
|
||||
atom_style granular
|
||||
boundary f fm p
|
||||
newton off
|
||||
|
||||
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 (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/hertzian 2000.0 50.0 0.5 0
|
||||
timestep 0.001
|
||||
|
||||
fix 1 all nve/sphere
|
||||
fix 2 all gravity 1.0 spherical 0.0 -180.0
|
||||
fix xwalls all wall/gran xplane 0 100 50 0
|
||||
fix ywalls all wall/gran yplane 0 NULL 50 0
|
||||
|
||||
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 = 3.09867 Mbytes
|
||||
Step Atoms KinEng 1 Volume
|
||||
0 0 -0 0 5000
|
||||
1000 224 348.20549 0 5000
|
||||
2000 224 650.98655 0 5000
|
||||
3000 224 1056.0039 0 5000
|
||||
4000 448 1941.6817 0 5000
|
||||
5000 448 2869.092 0 5000
|
||||
6000 448 3244.0285 59.709037 5000
|
||||
7000 672 3381.9514 72.635418 5000
|
||||
8000 672 3209.9845 135.37739 5000
|
||||
9000 672 3037.2686 125.65507 5000
|
||||
10000 896 2983.0247 113.16927 5000
|
||||
11000 896 2808.8482 72.058343 5000
|
||||
12000 896 2750.718 73.383261 5000
|
||||
13000 1000 2726.6044 65.656874 5000
|
||||
14000 1000 2512.4219 59.997862 5000
|
||||
15000 1000 2086.6017 51.808696 5000
|
||||
16000 1000 1465.7682 53.531804 5000
|
||||
17000 1000 830.37814 47.232643 5000
|
||||
18000 1000 598.17657 29.282204 5000
|
||||
19000 1000 253.30511 31.894452 5000
|
||||
20000 1000 37.347525 17.140954 5000
|
||||
21000 1000 20.803138 8.8531328 5000
|
||||
22000 1000 15.095346 4.8904454 5000
|
||||
23000 1000 8.7452294 2.3928721 5000
|
||||
24000 1000 5.0388199 1.1642031 5000
|
||||
25000 1000 3.4373452 0.74346362 5000
|
||||
Loop time of 9.49783 on 4 procs for 25000 steps with 1000 atoms
|
||||
|
||||
Pair time (%) = 1.01844 (10.7229)
|
||||
Neigh time (%) = 0.101886 (1.07273)
|
||||
Comm time (%) = 3.84115 (40.4424)
|
||||
Outpt time (%) = 0.142735 (1.50282)
|
||||
Other time (%) = 4.39362 (46.2592)
|
||||
|
||||
Nlocal: 250 ave 505 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: 627.25 ave 1265 max 0 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
|
||||
Total # of neighbors = 2509
|
||||
Ave neighs/atom = 2.509
|
||||
Neighbor list builds = 1627
|
||||
Dangerous builds = 0
|
||||
|
|
@ -0,0 +1,92 @@
|
|||
LAMMPS (9 Jan 2009)
|
||||
# Pour 2d granular particles into container
|
||||
|
||||
dimension 2
|
||||
atom_style granular
|
||||
boundary f fm p
|
||||
newton off
|
||||
|
||||
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 = 3.12551 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 1655.1685 91.582481 5000
|
||||
11000 896 1548.9965 69.469111 5000
|
||||
12000 896 1479.7629 70.572203 5000
|
||||
13000 1000 1465.2011 63.096293 5000
|
||||
14000 1000 1382.7756 55.700126 5000
|
||||
15000 1000 1129.5018 59.325005 5000
|
||||
16000 1000 780.39381 51.722229 5000
|
||||
17000 1000 458.39702 39.102301 5000
|
||||
18000 1000 325.65355 33.121893 5000
|
||||
19000 1000 153.28819 28.503721 5000
|
||||
20000 1000 38.866588 18.969909 5000
|
||||
21000 1000 21.899726 11.381564 5000
|
||||
22000 1000 17.395375 7.9553641 5000
|
||||
23000 1000 14.942624 5.4712014 5000
|
||||
24000 1000 14.298296 3.7004021 5000
|
||||
25000 1000 10.908914 2.5500866 5000
|
||||
Loop time of 5.58182 on 1 procs for 25000 steps with 1000 atoms
|
||||
|
||||
Pair time (%) = 2.58339 (46.2823)
|
||||
Neigh time (%) = 0.468648 (8.39597)
|
||||
Comm time (%) = 0.0169234 (0.303188)
|
||||
Outpt time (%) = 0.124487 (2.23023)
|
||||
Other time (%) = 2.38837 (42.7884)
|
||||
|
||||
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: 2345 ave 2345 max 2345 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 2345
|
||||
Ave neighs/atom = 2.345
|
||||
Neighbor list builds = 2003
|
||||
Dangerous builds = 0
|
||||
|
|
@ -0,0 +1,92 @@
|
|||
LAMMPS (9 Jan 2009)
|
||||
# Pour 2d granular particles into container
|
||||
|
||||
dimension 2
|
||||
atom_style granular
|
||||
boundary f fm p
|
||||
newton off
|
||||
|
||||
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 = 3.09867 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 111.88799 5000
|
||||
10000 896 1655.125 91.578709 5000
|
||||
11000 896 1546.5099 68.353546 5000
|
||||
12000 896 1488.3206 63.093653 5000
|
||||
13000 1000 1472.7884 63.264895 5000
|
||||
14000 1000 1350.9929 58.866496 5000
|
||||
15000 1000 1126.2091 53.39001 5000
|
||||
16000 1000 775.19591 47.163663 5000
|
||||
17000 1000 462.54742 36.374865 5000
|
||||
18000 1000 322.60937 33.031626 5000
|
||||
19000 1000 160.04046 26.257897 5000
|
||||
20000 1000 40.072577 19.856191 5000
|
||||
21000 1000 22.672764 12.438808 5000
|
||||
22000 1000 19.836445 8.3560791 5000
|
||||
23000 1000 17.306905 5.9793834 5000
|
||||
24000 1000 11.279762 4.4282943 5000
|
||||
25000 1000 7.9522912 3.0106259 5000
|
||||
Loop time of 8.10175 on 4 procs for 25000 steps with 1000 atoms
|
||||
|
||||
Pair time (%) = 0.703973 (8.68914)
|
||||
Neigh time (%) = 0.138409 (1.70839)
|
||||
Comm time (%) = 3.44851 (42.565)
|
||||
Outpt time (%) = 0.143437 (1.77044)
|
||||
Other time (%) = 3.66742 (45.267)
|
||||
|
||||
Nlocal: 250 ave 506 max 0 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
Nghost: 6.5 ave 14 max 0 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 1 1
|
||||
Neighs: 596.75 ave 1220 max 0 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
|
||||
Total # of neighbors = 2387
|
||||
Ave neighs/atom = 2.387
|
||||
Neighbor list builds = 2012
|
||||
Dangerous builds = 0
|
||||
|
|
@ -0,0 +1,139 @@
|
|||
LAMMPS (9 Jan 2009)
|
||||
# Pour granular particles into chute container, then induce flow
|
||||
|
||||
atom_style granular
|
||||
boundary p p fm
|
||||
newton off
|
||||
|
||||
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 = 3.27422 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 52.989304 6600
|
||||
10000 1608 1403.0715 56.947496 6600
|
||||
11000 1608 1225.5051 53.148098 6600
|
||||
12000 1608 1177.2277 39.979685 6600
|
||||
13000 2010 1311.8646 51.558467 6600
|
||||
14000 2010 1185.4133 41.378592 6600
|
||||
15000 2010 1011.191 43.692162 6600
|
||||
16000 2412 1032.6584 39.553223 6600
|
||||
17000 2412 1033.4355 38.945322 6600
|
||||
18000 2412 901.12007 39.188057 6600
|
||||
19000 2814 1011.9993 39.947989 6600
|
||||
20000 2814 947.9512 42.721247 6600
|
||||
21000 2814 765.21528 44.2837 6600
|
||||
22000 2814 525.72722 40.447908 6600
|
||||
23000 3000 441.40926 35.36385 6600
|
||||
24000 3000 364.74917 21.143658 6600
|
||||
25000 3000 226.43958 23.004948 6600
|
||||
Loop time of 17.1865 on 1 procs for 25000 steps with 3000 atoms
|
||||
|
||||
Pair time (%) = 10.5268 (61.2505)
|
||||
Neigh time (%) = 1.70033 (9.89342)
|
||||
Comm time (%) = 0.360461 (2.09736)
|
||||
Outpt time (%) = 0.0720272 (0.419093)
|
||||
Other time (%) = 4.52685 (26.3396)
|
||||
|
||||
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: 13621 ave 13621 max 13621 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 13621
|
||||
Ave neighs/atom = 4.54033
|
||||
Neighbor list builds = 1154
|
||||
Dangerous builds = 0
|
||||
|
||||
unfix ins
|
||||
fix 2 all gravity 1.0 chute 26.0
|
||||
run 25000
|
||||
Memory usage per processor = 9.91158 Mbytes
|
||||
Step Atoms KinEng 1 Volume
|
||||
25000 3000 226.43958 23.004948 6600
|
||||
26000 3000 103.0702 17.682073 6600
|
||||
27000 3000 95.394405 11.949986 6600
|
||||
28000 3000 172.26025 12.011498 6600
|
||||
29000 3000 297.64398 13.417128 6600
|
||||
30000 3000 457.07299 16.932675 6600
|
||||
31000 3000 664.70728 23.266708 6600
|
||||
32000 3000 948.6645 30.928321 6600
|
||||
33000 3000 1273.5422 34.429485 6600
|
||||
34000 3000 1646.8998 41.345835 6600
|
||||
35000 3000 2104.7359 44.292196 6600
|
||||
36000 3000 2626.0464 54.944189 6600
|
||||
37000 3000 3249.526 69.167279 6600
|
||||
38000 3000 3952.1184 71.112428 6600
|
||||
39000 3000 4701.9123 87.404535 6600
|
||||
40000 3000 5466.3798 94.072063 6600
|
||||
41000 3000 6287.0047 104.38137 6600
|
||||
42000 3000 7265.3533 114.14633 6600
|
||||
43000 3000 8282.7127 127.70737 6600
|
||||
44000 3000 9296.7101 140.77118 6600
|
||||
45000 3000 10314.529 141.66143 6600
|
||||
46000 3000 11565.234 161.47359 6600
|
||||
47000 3000 12741.958 171.18404 6600
|
||||
48000 3000 14065.725 190.17293 6600
|
||||
49000 3000 15484.049 207.26412 6600
|
||||
50000 3000 16936.074 211.47138 6600
|
||||
Loop time of 33.598 on 1 procs for 25000 steps with 3000 atoms
|
||||
|
||||
Pair time (%) = 22.877 (68.0902)
|
||||
Neigh time (%) = 2.59223 (7.71543)
|
||||
Comm time (%) = 0.776961 (2.31252)
|
||||
Outpt time (%) = 0.117422 (0.349491)
|
||||
Other time (%) = 7.23445 (21.5323)
|
||||
|
||||
Nlocal: 3000 ave 3000 max 3000 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 760 ave 760 max 760 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 13990 ave 13990 max 13990 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 13990
|
||||
Ave neighs/atom = 4.66333
|
||||
Neighbor list builds = 802
|
||||
Dangerous builds = 0
|
||||
|
|
@ -0,0 +1,139 @@
|
|||
LAMMPS (9 Jan 2009)
|
||||
# Pour granular particles into chute container, then induce flow
|
||||
|
||||
atom_style granular
|
||||
boundary p p fm
|
||||
newton off
|
||||
|
||||
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 = 3.14935 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 1384.2625 50.982242 6600
|
||||
11000 1608 1243.1052 51.141884 6600
|
||||
12000 1608 1195.3028 40.935179 6600
|
||||
13000 2010 1328.4985 50.722781 6600
|
||||
14000 2010 1198.4098 45.628483 6600
|
||||
15000 2010 997.57313 41.390864 6600
|
||||
16000 2412 1037.0841 43.223404 6600
|
||||
17000 2412 1018.8984 38.835381 6600
|
||||
18000 2412 930.69902 35.880622 6600
|
||||
19000 2814 1007.138 37.703169 6600
|
||||
20000 2814 967.57176 41.267685 6600
|
||||
21000 2814 772.7741 44.763252 6600
|
||||
22000 2814 525.78939 38.98055 6600
|
||||
23000 3000 429.75161 34.235783 6600
|
||||
24000 3000 364.4473 21.966186 6600
|
||||
25000 3000 218.90078 24.596278 6600
|
||||
Loop time of 12.509 on 4 procs for 25000 steps with 3000 atoms
|
||||
|
||||
Pair time (%) = 2.96945 (23.7386)
|
||||
Neigh time (%) = 0.426037 (3.40585)
|
||||
Comm time (%) = 5.36602 (42.8974)
|
||||
Outpt time (%) = 0.0964894 (0.771362)
|
||||
Other time (%) = 3.65097 (29.1868)
|
||||
|
||||
Nlocal: 750 ave 757 max 742 min
|
||||
Histogram: 1 0 0 1 0 0 0 0 1 1
|
||||
Nghost: 389.75 ave 396 max 382 min
|
||||
Histogram: 1 0 0 1 0 0 0 0 1 1
|
||||
Neighs: 3579 ave 3625 max 3541 min
|
||||
Histogram: 1 0 0 0 2 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 14316
|
||||
Ave neighs/atom = 4.772
|
||||
Neighbor list builds = 1152
|
||||
Dangerous builds = 0
|
||||
|
||||
unfix ins
|
||||
fix 2 all gravity 1.0 chute 26.0
|
||||
run 25000
|
||||
Memory usage per processor = 9.68014 Mbytes
|
||||
Step Atoms KinEng 1 Volume
|
||||
25000 3000 218.90078 24.596278 6600
|
||||
26000 3000 108.47989 19.098297 6600
|
||||
27000 3000 95.772626 12.451488 6600
|
||||
28000 3000 168.56408 11.2661 6600
|
||||
29000 3000 266.55027 12.736385 6600
|
||||
30000 3000 429.91963 16.099577 6600
|
||||
31000 3000 653.50177 20.833152 6600
|
||||
32000 3000 941.4538 27.486019 6600
|
||||
33000 3000 1287.1593 35.913238 6600
|
||||
34000 3000 1705.1323 44.1634 6600
|
||||
35000 3000 2274.278 50.268183 6600
|
||||
36000 3000 2864.078 55.78932 6600
|
||||
37000 3000 3565.6924 69.196132 6600
|
||||
38000 3000 4360.8456 82.984183 6600
|
||||
39000 3000 5227.4355 101.09226 6600
|
||||
40000 3000 6138.5626 102.21419 6600
|
||||
41000 3000 7143.2929 117.41759 6600
|
||||
42000 3000 8246.8072 123.70515 6600
|
||||
43000 3000 9409.9225 134.14761 6600
|
||||
44000 3000 10593.288 157.7653 6600
|
||||
45000 3000 12018.948 178.91396 6600
|
||||
46000 3000 13410.044 196.8436 6600
|
||||
47000 3000 14750.988 191.71558 6600
|
||||
48000 3000 16088.89 203.0547 6600
|
||||
49000 3000 17512.26 218.17825 6600
|
||||
50000 3000 18836.338 213.33912 6600
|
||||
Loop time of 17.2374 on 4 procs for 25000 steps with 3000 atoms
|
||||
|
||||
Pair time (%) = 6.71472 (38.9544)
|
||||
Neigh time (%) = 0.661141 (3.83551)
|
||||
Comm time (%) = 5.40643 (31.3646)
|
||||
Outpt time (%) = 0.14246 (0.826459)
|
||||
Other time (%) = 4.31264 (25.0191)
|
||||
|
||||
Nlocal: 750 ave 757 max 747 min
|
||||
Histogram: 1 2 0 0 0 0 0 0 0 1
|
||||
Nghost: 408.5 ave 414 max 402 min
|
||||
Histogram: 1 0 0 0 0 2 0 0 0 1
|
||||
Neighs: 3665.75 ave 3717 max 3597 min
|
||||
Histogram: 1 0 0 0 1 0 0 0 1 1
|
||||
|
||||
Total # of neighbors = 14663
|
||||
Ave neighs/atom = 4.88767
|
||||
Neighbor list builds = 821
|
||||
Dangerous builds = 0
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
LAMMPS (21 May 2008)
|
||||
LAMMPS (9 Jan 2009)
|
||||
# Simple rigid body system
|
||||
|
||||
units lj
|
||||
|
|
@ -285,13 +285,13 @@ Step Temp E_pair E_mol TotEng Press
|
|||
9900 16738.489 -0.00024984585 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 0.236778 on 1 procs for 10000 steps with 81 atoms
|
||||
Loop time of 0.235932 on 1 procs for 10000 steps with 81 atoms
|
||||
|
||||
Pair time (%) = 0.0151129 (6.38272)
|
||||
Neigh time (%) = 0.0427065 (18.0365)
|
||||
Comm time (%) = 0.0166826 (7.04568)
|
||||
Outpt time (%) = 0.0264668 (11.1779)
|
||||
Other time (%) = 0.135809 (57.3572)
|
||||
Pair time (%) = 0.0151479 (6.42047)
|
||||
Neigh time (%) = 0.0408983 (17.3348)
|
||||
Comm time (%) = 0.016999 (7.20505)
|
||||
Outpt time (%) = 0.0292485 (12.397)
|
||||
Other time (%) = 0.133638 (56.6427)
|
||||
|
||||
Nlocal: 81 ave 81 max 81 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
LAMMPS (21 May 2008)
|
||||
LAMMPS (9 Jan 2009)
|
||||
# Simple rigid body system
|
||||
|
||||
units lj
|
||||
|
|
@ -285,13 +285,13 @@ Step Temp E_pair E_mol TotEng Press
|
|||
9900 16738.489 -0.00024984583 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 4.06518 on 4 procs for 10000 steps with 81 atoms
|
||||
Loop time of 3.66851 on 4 procs for 10000 steps with 81 atoms
|
||||
|
||||
Pair time (%) = 0.00766569 (0.18857)
|
||||
Neigh time (%) = 0.0178966 (0.440241)
|
||||
Comm time (%) = 2.97041 (73.0696)
|
||||
Outpt time (%) = 0.147557 (3.62977)
|
||||
Other time (%) = 0.921653 (22.6719)
|
||||
Pair time (%) = 0.00836128 (0.22792)
|
||||
Neigh time (%) = 0.0188004 (0.512482)
|
||||
Comm time (%) = 2.66602 (72.6731)
|
||||
Outpt time (%) = 0.137113 (3.73756)
|
||||
Other time (%) = 0.838214 (22.8489)
|
||||
|
||||
Nlocal: 20.25 ave 38 max 3 min
|
||||
Histogram: 1 0 1 0 0 0 1 0 0 1
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
LAMMPS (21 May 2008)
|
||||
LAMMPS (9 Jan 2009)
|
||||
# Simple rigid body system
|
||||
|
||||
units lj
|
||||
|
|
@ -285,13 +285,13 @@ Step Temp E_pair E_mol TotEng Press
|
|||
9900 19690.077 396.95803 0 3678.6375 1.6169288
|
||||
9950 20574.352 249.26902 0 3678.3277 5.9594646
|
||||
10000 20861.51 201.85286 0 3678.7712 -0.64028741
|
||||
Loop time of 7.26124 on 1 procs for 10000 steps with 81 atoms
|
||||
Loop time of 7.22799 on 1 procs for 10000 steps with 81 atoms
|
||||
|
||||
Pair time (%) = 0.280442 (3.86218)
|
||||
Neigh time (%) = 0.121096 (1.6677)
|
||||
Comm time (%) = 0.0176237 (0.242709)
|
||||
Outpt time (%) = 0.0308731 (0.425176)
|
||||
Other time (%) = 6.8112 (93.8022)
|
||||
Pair time (%) = 0.285622 (3.95161)
|
||||
Neigh time (%) = 0.125774 (1.7401)
|
||||
Comm time (%) = 0.0172889 (0.239194)
|
||||
Outpt time (%) = 0.0323637 (0.447755)
|
||||
Other time (%) = 6.76694 (93.6213)
|
||||
|
||||
Nlocal: 81 ave 81 max 81 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
LAMMPS (21 May 2008)
|
||||
LAMMPS (9 Jan 2009)
|
||||
# Simple rigid body system
|
||||
|
||||
units lj
|
||||
|
|
@ -285,13 +285,13 @@ Step Temp E_pair E_mol TotEng Press
|
|||
9900 20831.124 213.97543 0 3685.8294 -23.250883
|
||||
9950 20257.767 308.71666 0 3685.0111 -9.1959081
|
||||
10000 21123.35 164.53453 0 3685.0929 2.4217121
|
||||
Loop time of 11.1702 on 4 procs for 10000 steps with 81 atoms
|
||||
Loop time of 11.6164 on 4 procs for 10000 steps with 81 atoms
|
||||
|
||||
Pair time (%) = 0.0751896 (0.673126)
|
||||
Neigh time (%) = 0.0374737 (0.335479)
|
||||
Comm time (%) = 3.20709 (28.7111)
|
||||
Outpt time (%) = 0.17948 (1.60678)
|
||||
Other time (%) = 7.67097 (68.6735)
|
||||
Pair time (%) = 0.0872908 (0.751443)
|
||||
Neigh time (%) = 0.0422032 (0.363307)
|
||||
Comm time (%) = 3.42305 (29.4673)
|
||||
Outpt time (%) = 0.152278 (1.31088)
|
||||
Other time (%) = 7.9116 (68.107)
|
||||
|
||||
Nlocal: 20.25 ave 72 max 0 min
|
||||
Histogram: 2 1 0 0 0 0 0 0 0 1
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
LAMMPS (21 May 2008)
|
||||
LAMMPS (9 Jan 2009)
|
||||
# Simple rigid body system
|
||||
|
||||
units lj
|
||||
|
|
@ -286,13 +286,13 @@ Step Temp E_pair E_mol TotEng Press
|
|||
9900 19741.039 106.38351 0 3762.1314 -0.15155351
|
||||
9950 17199.878 577.88679 0 3763.0494 13.40024
|
||||
10000 18985.433 246.5308 0 3762.3518 0.62625708
|
||||
Loop time of 7.52498 on 1 procs for 10000 steps with 81 atoms
|
||||
Loop time of 7.52916 on 1 procs for 10000 steps with 81 atoms
|
||||
|
||||
Pair time (%) = 0.212854 (2.82864)
|
||||
Neigh time (%) = 0.0927372 (1.23239)
|
||||
Comm time (%) = 0.0216842 (0.288163)
|
||||
Outpt time (%) = 0.0303783 (0.4037)
|
||||
Other time (%) = 7.16732 (95.2471)
|
||||
Pair time (%) = 0.21583 (2.86659)
|
||||
Neigh time (%) = 0.0935538 (1.24255)
|
||||
Comm time (%) = 0.0208561 (0.277005)
|
||||
Outpt time (%) = 0.0318606 (0.423163)
|
||||
Other time (%) = 7.16706 (95.1907)
|
||||
|
||||
Nlocal: 81 ave 81 max 81 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
LAMMPS (21 May 2008)
|
||||
LAMMPS (9 Jan 2009)
|
||||
# Simple rigid body system
|
||||
|
||||
units lj
|
||||
|
|
@ -286,13 +286,13 @@ Step Temp E_pair E_mol TotEng Press
|
|||
9900 19205.165 207.15936 0 3763.6714 7.5682042
|
||||
9950 18962.217 252.13659 0 3763.6582 -1.4248706
|
||||
10000 19978.362 63.931872 0 3763.6285 5.7744071
|
||||
Loop time of 12.0971 on 4 procs for 10000 steps with 81 atoms
|
||||
Loop time of 12.1662 on 4 procs for 10000 steps with 81 atoms
|
||||
|
||||
Pair time (%) = 0.0632877 (0.523162)
|
||||
Neigh time (%) = 0.0323215 (0.267182)
|
||||
Comm time (%) = 3.17539 (26.2491)
|
||||
Outpt time (%) = 0.149343 (1.23453)
|
||||
Other time (%) = 8.6768 (71.726)
|
||||
Pair time (%) = 0.068194 (0.56052)
|
||||
Neigh time (%) = 0.0340937 (0.280233)
|
||||
Comm time (%) = 3.10982 (25.5611)
|
||||
Outpt time (%) = 0.145845 (1.19877)
|
||||
Other time (%) = 8.80824 (72.3993)
|
||||
|
||||
Nlocal: 20.25 ave 39 max 0 min
|
||||
Histogram: 1 1 0 0 0 0 0 0 0 2
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
LAMMPS (21 May 2008)
|
||||
LAMMPS (9 Jan 2009)
|
||||
# 3d metal shear simulation
|
||||
|
||||
units metal
|
||||
|
|
@ -70,13 +70,13 @@ Step Temp E_pair E_mol TotEng Press Volume
|
|||
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 0.467599 on 1 procs for 100 steps with 1912 atoms
|
||||
Loop time of 0.466901 on 1 procs for 100 steps with 1912 atoms
|
||||
|
||||
Pair time (%) = 0.443526 (94.8517)
|
||||
Neigh time (%) = 0.0121951 (2.60803)
|
||||
Comm time (%) = 0.00291872 (0.624193)
|
||||
Outpt time (%) = 0.00022912 (0.0489993)
|
||||
Other time (%) = 0.00873041 (1.86707)
|
||||
Pair time (%) = 0.442856 (94.85)
|
||||
Neigh time (%) = 0.0120568 (2.58231)
|
||||
Comm time (%) = 0.00297332 (0.63682)
|
||||
Outpt time (%) = 0.000161648 (0.0346214)
|
||||
Other time (%) = 0.00885344 (1.89621)
|
||||
|
||||
Nlocal: 1912 ave 1912 max 1912 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
|
@ -138,13 +138,13 @@ Step Temp E_pair E_mol TotEng Press Volume
|
|||
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 14.379 on 1 procs for 3000 steps with 1912 atoms
|
||||
Loop time of 14.3148 on 1 procs for 3000 steps with 1912 atoms
|
||||
|
||||
Pair time (%) = 13.2702 (92.2892)
|
||||
Neigh time (%) = 0.67312 (4.68129)
|
||||
Comm time (%) = 0.0920188 (0.639955)
|
||||
Outpt time (%) = 0.081636 (0.567746)
|
||||
Other time (%) = 0.261964 (1.82186)
|
||||
Pair time (%) = 13.2107 (92.2871)
|
||||
Neigh time (%) = 0.662856 (4.63056)
|
||||
Comm time (%) = 0.0911195 (0.63654)
|
||||
Outpt time (%) = 0.0892205 (0.623274)
|
||||
Other time (%) = 0.260889 (1.82251)
|
||||
|
||||
Nlocal: 1912 ave 1912 max 1912 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
LAMMPS (21 May 2008)
|
||||
LAMMPS (9 Jan 2009)
|
||||
# 3d metal shear simulation
|
||||
|
||||
units metal
|
||||
|
|
@ -70,13 +70,13 @@ Step Temp E_pair E_mol TotEng Press Volume
|
|||
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 0.193502 on 4 procs for 100 steps with 1912 atoms
|
||||
Loop time of 0.200423 on 4 procs for 100 steps with 1912 atoms
|
||||
|
||||
Pair time (%) = 0.145985 (75.4434)
|
||||
Neigh time (%) = 0.00310105 (1.60259)
|
||||
Comm time (%) = 0.03407 (17.607)
|
||||
Outpt time (%) = 0.0012731 (0.657923)
|
||||
Other time (%) = 0.00907356 (4.68912)
|
||||
Pair time (%) = 0.14698 (73.3351)
|
||||
Neigh time (%) = 0.00310153 (1.54749)
|
||||
Comm time (%) = 0.0385011 (19.2099)
|
||||
Outpt time (%) = 0.00147194 (0.734415)
|
||||
Other time (%) = 0.0103681 (5.17311)
|
||||
|
||||
Nlocal: 478 ave 490 max 468 min
|
||||
Histogram: 2 0 0 0 0 0 0 1 0 1
|
||||
|
|
@ -138,13 +138,13 @@ Step Temp E_pair E_mol TotEng Press Volume
|
|||
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 6.09161 on 4 procs for 3000 steps with 1912 atoms
|
||||
Loop time of 6.15797 on 4 procs for 3000 steps with 1912 atoms
|
||||
|
||||
Pair time (%) = 4.41471 (72.4719)
|
||||
Neigh time (%) = 0.170875 (2.80508)
|
||||
Comm time (%) = 1.11289 (18.2692)
|
||||
Outpt time (%) = 0.104965 (1.7231)
|
||||
Other time (%) = 0.288174 (4.73068)
|
||||
Pair time (%) = 4.44966 (72.2585)
|
||||
Neigh time (%) = 0.169873 (2.75859)
|
||||
Comm time (%) = 1.14004 (18.5133)
|
||||
Outpt time (%) = 0.119096 (1.93402)
|
||||
Other time (%) = 0.279304 (4.53564)
|
||||
|
||||
Nlocal: 478 ave 512 max 446 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 1 1
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
LAMMPS (21 May 2008)
|
||||
LAMMPS (9 Jan 2009)
|
||||
# 3d metal shear simulation
|
||||
|
||||
units metal
|
||||
|
|
@ -71,13 +71,13 @@ Step Temp E_pair E_mol TotEng Press Volume
|
|||
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 0.404765 on 1 procs for 100 steps with 1708 atoms
|
||||
Loop time of 0.403652 on 1 procs for 100 steps with 1708 atoms
|
||||
|
||||
Pair time (%) = 0.383371 (94.7145)
|
||||
Neigh time (%) = 0.0106142 (2.6223)
|
||||
Comm time (%) = 0.00265503 (0.655943)
|
||||
Outpt time (%) = 0.000173807 (0.0429402)
|
||||
Other time (%) = 0.00795102 (1.96435)
|
||||
Pair time (%) = 0.382527 (94.7665)
|
||||
Neigh time (%) = 0.010462 (2.59185)
|
||||
Comm time (%) = 0.00260186 (0.644581)
|
||||
Outpt time (%) = 0.000150204 (0.0372112)
|
||||
Other time (%) = 0.00791097 (1.95985)
|
||||
|
||||
Nlocal: 1708 ave 1708 max 1708 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
|
@ -139,13 +139,13 @@ Step Temp E_pair E_mol TotEng Press Volume
|
|||
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 12.4157 on 1 procs for 3000 steps with 1708 atoms
|
||||
Loop time of 12.3635 on 1 procs for 3000 steps with 1708 atoms
|
||||
|
||||
Pair time (%) = 11.4629 (92.3256)
|
||||
Neigh time (%) = 0.556271 (4.48038)
|
||||
Comm time (%) = 0.0828254 (0.667103)
|
||||
Outpt time (%) = 0.0738423 (0.59475)
|
||||
Other time (%) = 0.239896 (1.9322)
|
||||
Pair time (%) = 11.4135 (92.3161)
|
||||
Neigh time (%) = 0.549673 (4.44594)
|
||||
Comm time (%) = 0.0826318 (0.668353)
|
||||
Outpt time (%) = 0.0801258 (0.648084)
|
||||
Other time (%) = 0.237566 (1.92152)
|
||||
|
||||
Nlocal: 1708 ave 1708 max 1708 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
LAMMPS (21 May 2008)
|
||||
LAMMPS (9 Jan 2009)
|
||||
# 3d metal shear simulation
|
||||
|
||||
units metal
|
||||
|
|
@ -71,13 +71,13 @@ Step Temp E_pair E_mol TotEng Press Volume
|
|||
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 0.176328 on 4 procs for 100 steps with 1708 atoms
|
||||
Loop time of 0.181125 on 4 procs for 100 steps with 1708 atoms
|
||||
|
||||
Pair time (%) = 0.1287 (72.9894)
|
||||
Neigh time (%) = 0.00338066 (1.91726)
|
||||
Comm time (%) = 0.033612 (19.0622)
|
||||
Outpt time (%) = 0.00139475 (0.790998)
|
||||
Other time (%) = 0.00923985 (5.24016)
|
||||
Pair time (%) = 0.130795 (72.2126)
|
||||
Neigh time (%) = 0.00327659 (1.80902)
|
||||
Comm time (%) = 0.035575 (19.6412)
|
||||
Outpt time (%) = 0.00160509 (0.88618)
|
||||
Other time (%) = 0.00987315 (5.45102)
|
||||
|
||||
Nlocal: 427 ave 435 max 419 min
|
||||
Histogram: 1 0 1 0 0 0 0 1 0 1
|
||||
|
|
@ -139,13 +139,13 @@ Step Temp E_pair E_mol TotEng Press Volume
|
|||
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 5.30706 on 4 procs for 3000 steps with 1708 atoms
|
||||
Loop time of 5.46758 on 4 procs for 3000 steps with 1708 atoms
|
||||
|
||||
Pair time (%) = 3.79223 (71.4564)
|
||||
Neigh time (%) = 0.135778 (2.55845)
|
||||
Comm time (%) = 0.98511 (18.5623)
|
||||
Outpt time (%) = 0.097142 (1.83043)
|
||||
Other time (%) = 0.296796 (5.59247)
|
||||
Pair time (%) = 3.91208 (71.5505)
|
||||
Neigh time (%) = 0.1364 (2.49471)
|
||||
Comm time (%) = 1.02829 (18.807)
|
||||
Outpt time (%) = 0.109063 (1.99472)
|
||||
Other time (%) = 0.281752 (5.15314)
|
||||
|
||||
Nlocal: 427 ave 441 max 411 min
|
||||
Histogram: 1 1 0 0 0 0 0 0 0 2
|
||||
Loading…
Reference in New Issue