forked from lijiext/lammps
161 lines
7.4 KiB
Groff
161 lines
7.4 KiB
Groff
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LAMMPS (5 Oct 2016)
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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 1 by 1 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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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 12
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ghost atom cutoff = 12
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binsize = 6 -> bins = 17 17 17
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Memory usage per processor = 8.03726 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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10 586.44651 -1917.3971 0 -149.11346 1306.17
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20 539.94305 -1778.786 0 -150.72199 2492.7873
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30 449.49509 -1506.4706 0 -151.12989 4667.6248
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40 331.86049 -1151.7344 0 -151.09164 7379.764
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50 258.27083 -929.8024 0 -151.05092 9103.558
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60 256.1869 -923.58742 0 -151.1195 9252.9158
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70 281.76061 -1000.7367 0 -151.1576 8739.2518
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80 300.28534 -1056.589 0 -151.15321 8324.8812
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90 305.83368 -1073.3097 0 -151.14426 8175.2478
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100 304.06857 -1067.9843 0 -151.14112 8191.234
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Loop time of 3.5066 on 1 procs for 100 steps with 23328 atoms
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Performance: 4.928 ns/day, 4.870 hours/ns, 28.518 timesteps/s
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99.9% CPU use with 1 MPI tasks x no OpenMP threads
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MPI task timing breakdown:
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Section | min time | avg time | max time |%varavg| %total
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---------------------------------------------------------------
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Pair | 3.3534 | 3.3534 | 3.3534 | 0.0 | 95.63
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Neigh | 0.066456 | 0.066456 | 0.066456 | 0.0 | 1.90
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Comm | 0.01981 | 0.01981 | 0.01981 | 0.0 | 0.56
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Output | 0.00096083 | 0.00096083 | 0.00096083 | 0.0 | 0.03
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Modify | 0.037752 | 0.037752 | 0.037752 | 0.0 | 1.08
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Other | | 0.02825 | | | 0.81
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Nlocal: 23328 ave 23328 max 23328 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 22235 ave 22235 max 22235 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 2.18372e+06 ave 2.18372e+06 max 2.18372e+06 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 2183715
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Ave neighs/atom = 93.6092
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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 = 8.10679e+03
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Fix MSST e0 = to be -1.51141e+02
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Fix MSST initial strain rate of -3.20112e-02 established by reducing temperature by factor of 1.00000e-02
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Memory usage per processor = 8.04369 Mbytes
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Step Temp KinEng PotEng Lx Ly Lz Pxx Pyy Pzz TotEng v_dhug v_dray v_lgr_vel v_lgr_pos f_msst
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100 301.02788 907.67474 -1058.8159 96.4602 96.4602 96.4602 8242.1214 8202.9779 8095.8693 -151.14112 1.5203428 -10.919311 0 0 9.1684318
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110 297.71411 897.68288 -1048.8859 96.4602 96.4602 96.399397 8347.6253 8303.7121 8220.7572 -151.20299 1.439058 28.652258 0.017649501 -0.55980494 5.7336721
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120 295.64308 891.43821 -1042.72 96.4602 96.4602 96.340496 8431.6742 8379.2441 8331.5304 -151.28174 1.3655893 56.776734 0.034747125 -1.119263 2.3808018
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130 296.02228 892.5816 -1043.9407 96.4602 96.4602 96.283468 8456.2492 8412.6368 8392.5853 -151.35912 1.2945465 37.811981 0.05130089 -1.6783851 -0.87840575
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140 298.19024 899.11855 -1050.5482 96.4602 96.4602 96.228236 8430.5151 8415.6802 8414.2537 -151.42965 1.2243399 -18.01985 0.067333442 -2.2371818 -4.0330712
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150 300.86421 907.18122 -1058.6966 96.4602 96.4602 96.174681 8399.4697 8396.2236 8420.9004 -151.51534 1.1598278 -86.5197 0.082879112 -2.7956634 -7.0824881
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160 303.34119 914.64996 -1066.2388 96.4602 96.4602 96.122673 8388.3438 8360.5024 8428.751 -151.58881 1.0977647 -151.64553 0.097975827 -3.353839 -10.033902
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170 304.87769 919.28288 -1070.961 96.4602 96.4602 96.072088 8408.8694 8333.4337 8449.5665 -151.67812 1.044322 -201.80899 0.11265931 -3.9117174 -12.897768
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180 304.99 919.62151 -1071.3588 96.4602 96.4602 96.022824 8461.5542 8343.1436 8484.9824 -151.73733 0.99203387 -235.51793 0.12695926 -4.4693063 -15.685622
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190 305.1148 919.99782 -1071.7807 96.4602 96.4602 95.9748 8498.7562 8371.4217 8514.4473 -151.78288 0.93937416 -273.43964 0.1408996 -5.0266132 -18.403999
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200 306.45829 924.0488 -1075.8787 96.4602 96.4602 95.927931 8488.9509 8385.2408 8529.6443 -151.82991 0.88654815 -324.00777 0.15450451 -5.583645 -21.055149
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Loop time of 4.74363 on 1 procs for 100 steps with 23328 atoms
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Performance: 3.643 ns/day, 6.588 hours/ns, 21.081 timesteps/s
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99.9% CPU use with 1 MPI tasks x no OpenMP threads
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MPI task timing breakdown:
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Section | min time | avg time | max time |%varavg| %total
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---------------------------------------------------------------
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Pair | 3.366 | 3.366 | 3.366 | 0.0 | 70.96
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Neigh | 0.13476 | 0.13476 | 0.13476 | 0.0 | 2.84
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Comm | 0.017403 | 0.017403 | 0.017403 | 0.0 | 0.37
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Output | 0.011465 | 0.011465 | 0.011465 | 0.0 | 0.24
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Modify | 1.1866 | 1.1866 | 1.1866 | 0.0 | 25.01
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Other | | 0.02743 | | | 0.58
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Nlocal: 23328 ave 23328 max 23328 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 22205 ave 22205 max 22205 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 2.18349e+06 ave 2.18349e+06 max 2.18349e+06 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 2183494
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Ave neighs/atom = 93.5997
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Neighbor list builds = 2
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Dangerous builds = 0
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Total wall time: 0:00:08
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