mirror of https://github.com/lammps/lammps.git
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4812 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
sjplimp
parent
ea95ee88a1
commit
91b9736e25
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LAMMPS (20 Sep 2010)
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# 3d Lennard-Jones melt
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units lj
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atom_style atomic
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atom_modify map array
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lattice fcc 0.8442
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Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
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region box block 0 4 0 4 0 4
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create_box 1 box
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Created orthogonal box = (0 0 0) to (6.71838 6.71838 6.71838)
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1 by 1 by 1 processor grid
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create_atoms 1 box
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Created 256 atoms
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mass 1 1.0
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velocity all create 1.44 87287 loop geom
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pair_style lj/cut 2.5
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pair_coeff 1 1 1.0 1.0 2.5
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neighbor 0.3 bin
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neigh_modify delay 0 every 20 check no
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fix 1 all nve
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run 10
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Memory usage per processor = 1.50139 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 1.44 -6.7733681 0 -4.6218056 -5.0244179
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10 1.1298532 -6.3095502 0 -4.6213906 -2.6058175
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Loop time of 0.00370193 on 1 procs for 10 steps with 256 atoms
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Pair time (%) = 0.00340414 (91.9559)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0.000165701 (4.47607)
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Outpt time (%) = 2.31266e-05 (0.624718)
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Other time (%) = 0.000108957 (2.94326)
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Nlocal: 256 ave 256 max 256 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 1431 ave 1431 max 1431 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 9984 ave 9984 max 9984 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 9984
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Ave neighs/atom = 39
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Neighbor list builds = 0
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Dangerous builds = 0
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run 10
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Memory usage per processor = 1.50139 Mbytes
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Step Temp E_pair E_mol TotEng Press
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10 1.1298532 -6.3095502 0 -4.6213906 -2.6058175
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20 0.6239063 -5.557644 0 -4.6254403 0.97451173
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Loop time of 0.00365806 on 1 procs for 10 steps with 256 atoms
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Pair time (%) = 0.0033741 (92.2375)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0.000161886 (4.42547)
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Outpt time (%) = 1.09673e-05 (0.299811)
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Other time (%) = 0.000111103 (3.03722)
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Nlocal: 256 ave 256 max 256 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 1431 ave 1431 max 1431 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 9952 ave 9952 max 9952 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 9952
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Ave neighs/atom = 38.875
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Neighbor list builds = 0
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Dangerous builds = 0
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run 1
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Memory usage per processor = 1.50139 Mbytes
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Step Temp E_pair E_mol TotEng Press
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20 0.6239063 -5.5404291 0 -4.6082254 1.0394285
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21 0.63845863 -5.5628733 0 -4.6089263 0.99398278
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Loop time of 0.000490904 on 1 procs for 1 steps with 256 atoms
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Pair time (%) = 0.000452042 (92.0835)
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Neigh time (%) = 0 (0)
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Comm time (%) = 1.69277e-05 (3.44828)
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Outpt time (%) = 1.00136e-05 (2.03983)
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Other time (%) = 1.19209e-05 (2.42836)
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Nlocal: 256 ave 256 max 256 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 1431 ave 1431 max 1431 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 9705 ave 9705 max 9705 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 9705
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Ave neighs/atom = 37.9102
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Neighbor list builds = 0
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Dangerous builds = 0
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@ -0,0 +1,124 @@
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LAMMPS (20 Sep 2010)
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# 3d Lennard-Jones melt
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units lj
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atom_style atomic
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atom_modify map array
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lattice fcc 0.8442
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Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
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region box block 0 4 0 4 0 4
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create_box 1 box
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Created orthogonal box = (0 0 0) to (6.71838 6.71838 6.71838)
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1 by 2 by 2 processor grid
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create_atoms 1 box
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Created 256 atoms
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mass 1 1.0
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velocity all create 1.44 87287 loop geom
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pair_style lj/cut 2.5
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pair_coeff 1 1 1.0 1.0 2.5
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neighbor 0.3 bin
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neigh_modify delay 0 every 20 check no
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fix 1 all nve
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run 10
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Memory usage per processor = 1.48354 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 1.44 -6.7733681 0 -4.6218056 -5.0244179
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10 1.1298532 -6.3095502 0 -4.6213906 -2.6058175
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Loop time of 0.00202775 on 4 procs for 10 steps with 256 atoms
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Pair time (%) = 0.00085938 (42.381)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0.00108671 (53.592)
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Outpt time (%) = 2.79546e-05 (1.3786)
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Other time (%) = 5.37038e-05 (2.64844)
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Nlocal: 64 ave 64 max 64 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Nghost: 843 ave 843 max 843 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Neighs: 2496 ave 2496 max 2496 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 9984
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Ave neighs/atom = 39
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Neighbor list builds = 0
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Dangerous builds = 0
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run 10
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Memory usage per processor = 1.48354 Mbytes
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Step Temp E_pair E_mol TotEng Press
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10 1.1298532 -6.3095502 0 -4.6213906 -2.6058175
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20 0.6239063 -5.557644 0 -4.6254403 0.97451173
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Loop time of 0.00224167 on 4 procs for 10 steps with 256 atoms
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Pair time (%) = 0.000862718 (38.4855)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0.00127524 (56.888)
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Outpt time (%) = 5.19753e-05 (2.31859)
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Other time (%) = 5.17368e-05 (2.30796)
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Nlocal: 64 ave 69 max 59 min
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Histogram: 1 0 0 0 1 0 1 0 0 1
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Nghost: 843 ave 848 max 838 min
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Histogram: 1 0 0 0 1 0 1 0 0 1
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Neighs: 2488 ave 2745 max 2319 min
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Histogram: 1 0 1 1 0 0 0 0 0 1
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Total # of neighbors = 9952
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Ave neighs/atom = 38.875
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Neighbor list builds = 0
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Dangerous builds = 0
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run 1
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Memory usage per processor = 1.48354 Mbytes
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Step Temp E_pair E_mol TotEng Press
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20 0.6239063 -5.5404291 0 -4.6082254 1.0394285
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21 0.63845863 -5.5628733 0 -4.6089263 0.99398278
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Loop time of 0.000325441 on 4 procs for 1 steps with 256 atoms
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Pair time (%) = 0.000120759 (37.1062)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0.000165045 (50.7143)
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Outpt time (%) = 2.86698e-05 (8.80952)
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Other time (%) = 1.09673e-05 (3.36996)
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Nlocal: 64 ave 70 max 58 min
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Histogram: 1 0 0 0 1 1 0 0 0 1
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Nghost: 843 ave 849 max 837 min
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Histogram: 1 0 0 0 1 1 0 0 0 1
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Neighs: 2426.25 ave 2704 max 2229 min
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Histogram: 1 0 1 1 0 0 0 0 0 1
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Total # of neighbors = 9705
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Ave neighs/atom = 37.9102
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Neighbor list builds = 0
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Dangerous builds = 0
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