forked from lijiext/lammps
143 lines
6.4 KiB
Groff
143 lines
6.4 KiB
Groff
LAMMPS (30 Apr 2015)
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# LJ test of msst shock dynamics
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# Energy in eV, time in ps, distance in angstroms.
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units metal
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boundary p p p
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atom_style atomic
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timestep 1e-03
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lattice fcc 5.3589
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Lattice spacing in x,y,z = 5.3589 5.3589 5.3589
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## Specify the box as a given number of unit cells.
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region box1 block 0 18 0 18 0 18 units lattice
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## Instantiate the system.
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create_box 1 box1
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Created orthogonal box = (0 0 0) to (96.4602 96.4602 96.4602)
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1 by 2 by 2 MPI processor grid
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create_atoms 1 region box1
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Created 23328 atoms
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mass 1 40.00
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# Initial velocities correspond to around 300K.
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velocity all create 600.0 9999
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pair_style lj/cut 10
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pair_coeff 1 1 0.01032 3.405
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timestep 2e-3
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# Equilibrate the system
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fix 2 all nve
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thermo 10
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run 100
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Neighbor list info ...
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1 neighbor list requests
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update every 1 steps, delay 10 steps, check yes
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master list distance cutoff = 12
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Memory usage per processor = 4.74184 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 600 -1943.9014 0 -134.75058 992.06384
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10 586.47212 -1917.4465 0 -149.08565 1305.7368
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20 540.13678 -1779.3375 0 -150.68935 2488.8545
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30 450.11466 -1508.2891 0 -151.08028 4655.1306
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40 332.99843 -1155.1208 0 -151.04685 7357.5162
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50 259.2571 -932.72753 0 -151.0022 9086.2087
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60 256.22581 -923.67654 0 -151.0913 9257.1571
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70 281.12085 -998.79866 0 -151.14863 8759.7887
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80 299.37658 -1053.8476 0 -151.1519 8352.9467
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90 304.24026 -1068.4941 0 -151.13319 8218.1594
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100 301.9683 -1061.6332 0 -151.12284 8244.1277
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Loop time of 0.915399 on 4 procs for 100 steps with 23328 atoms
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Pair time (%) = 0.849412 (92.7915)
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Neigh time (%) = 0.0174985 (1.91157)
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Comm time (%) = 0.031377 (3.42769)
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Outpt time (%) = 0.000558496 (0.0610112)
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Other time (%) = 0.0165524 (1.80822)
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Nlocal: 5832 ave 5850 max 5813 min
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Histogram: 1 0 0 0 1 1 0 0 0 1
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Nghost: 10571 ave 10590 max 10553 min
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Histogram: 1 0 0 0 1 1 0 0 0 1
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Neighs: 545762 ave 548069 max 543643 min
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Histogram: 1 0 0 1 0 1 0 0 0 1
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Total # of neighbors = 2183047
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Ave neighs/atom = 93.5805
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Neighbor list builds = 1
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Dangerous builds = 0
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unfix 2
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# MSST fix
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fix msst all msst z 28.0 q 200 mu 3e2 tscale 0.01
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MSST parameters:
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Shock in z direction
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Cell mass-like parameter qmass (units of mass^2/length^4) = 2.00000e+02
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Shock velocity = 2.80000e+01
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Artificial viscosity (units of mass/length/time) = 3.00000e+02
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Initial pressure calculated on first step
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Initial volume calculated on first step
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Initial energy calculated on first step
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# this is needed to make etotal equal the MSST conserved quantity
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fix_modify msst energy yes
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variable dhug equal f_msst[1]
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variable dray equal f_msst[2]
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variable lgr_vel equal f_msst[3]
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variable lgr_pos equal f_msst[4]
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thermo_style custom step temp ke pe lx ly lz pxx pyy pzz etotal v_dhug v_dray v_lgr_vel v_lgr_pos f_msst
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#dump id all atom 50 dump.msst
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#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30
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#dump_modify 2 pad 3
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#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30
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#dump_modify 3 pad 3
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run 100
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Fix MSST v0 = 8.97521e+05
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Fix MSST p0 = 8.18624e+03
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Fix MSST e0 = to be -1.51123e+02
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Fix MSST initial strain rate of -3.19005e-02 established by reducing temperature by factor of 1.00000e-02
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Memory usage per processor = 4.74184 Mbytes
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Step Temp KinEng PotEng Lx Ly Lz Pxx Pyy Pzz TotEng dhug dray lgr_vel lgr_pos msst
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100 298.94862 901.40524 -1052.5281 96.4602 96.4602 96.4602 8270.9151 8253.4662 8175.4946 -151.12284 1.5098415 -10.744684 0 0 9.1051034
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110 296.49826 894.01679 -1045.224 96.4602 96.4602 96.399609 8338.4937 8340.5504 8294.9909 -151.20723 1.4327442 23.73173 0.017588167 -0.55980562 5.6560557
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120 295.97607 892.44225 -1043.7239 96.4602 96.4602 96.340904 8377.6797 8385.921 8378.3042 -151.28169 1.3584606 24.672199 0.034628719 -1.1192655 2.2953307
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130 297.34893 896.58179 -1047.945 96.4602 96.4602 96.284029 8379.2516 8394.8806 8416.2669 -151.36322 1.2881444 -17.170168 0.051138087 -1.6783905 -0.96527961
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140 299.71946 903.72952 -1055.1787 96.4602 96.4602 96.22888 8357.0358 8388.6743 8424.3188 -151.44922 1.221125 -86.501161 0.067146366 -2.2371908 -4.1195182
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150 301.79241 909.97998 -1061.4976 96.4602 96.4602 96.175327 8332.7118 8393.7027 8434.6177 -151.51765 1.1560248 -151.34689 0.082691635 -2.7956762 -7.172084
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160 303.18249 914.17141 -1065.7667 96.4602 96.4602 96.123244 8321.1154 8413.1248 8454.5596 -151.59527 1.0977348 -204.4864 0.097810061 -3.3538554 -10.134387
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170 304.34089 917.66428 -1069.3198 96.4602 96.4602 96.072522 8327.6227 8431.1177 8467.92 -151.65554 1.0390628 -262.29751 0.11253339 -3.9117366 -13.01442
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180 305.86343 922.25514 -1073.9633 96.4602 96.4602 96.023049 8345.1853 8432.5201 8461.3276 -151.70813 0.97863988 -338.30793 0.12689398 -4.4693274 -15.815462
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190 307.44054 927.01052 -1078.7892 96.4602 96.4602 95.9747 8368.4081 8427.5109 8450.584 -151.77867 0.92329631 -416.89333 0.1409285 -5.0266346 -18.541801
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200 308.43619 930.01265 -1081.8521 96.4602 96.4602 95.927349 8393.2058 8443.1265 8454.6733 -151.83947 0.8723277 -479.24592 0.1546734 -5.5836644 -21.20378
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Loop time of 1.25169 on 4 procs for 100 steps with 23328 atoms
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Pair time (%) = 0.856647 (68.4391)
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Neigh time (%) = 0.0354025 (2.82837)
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Comm time (%) = 0.0365532 (2.9203)
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Outpt time (%) = 0.00372648 (0.297715)
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Other time (%) = 0.319364 (25.5146)
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Nlocal: 5832 ave 5874 max 5803 min
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Histogram: 2 0 0 0 0 1 0 0 0 1
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Nghost: 10563.8 ave 10588 max 10526 min
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Histogram: 1 0 0 0 1 0 0 0 0 2
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Neighs: 545708 ave 550787 max 542668 min
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Histogram: 2 0 0 0 1 0 0 0 0 1
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Total # of neighbors = 2182834
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Ave neighs/atom = 93.5714
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Neighbor list builds = 2
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Dangerous builds = 0
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