forked from lijiext/lammps
171 lines
3.9 KiB
Groff
171 lines
3.9 KiB
Groff
LAMMPS (11 May 2018)
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# Simple water model with LATTE
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units metal
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atom_style full
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atom_modify sort 0 0.0 # turn off sorting of the coordinates
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read_data data.graphene.boxrel
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triclinic box = (0 0 0) to (10 8 20) with tilt (4.89859e-16 1.22465e-15 1.22465e-15)
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1 by 1 by 1 MPI processor grid
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reading atoms ...
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32 atoms
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0 = max # of 1-2 neighbors
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0 = max # of 1-3 neighbors
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0 = max # of 1-4 neighbors
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1 = max # of special neighbors
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# replicate system if requested
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variable x index 1
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variable y index 1
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variable z index 1
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variable nrep equal v_x*v_y*v_z
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if "${nrep} > 1" then "replicate $x $y $z"
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# initialize system
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velocity all create 0.0 87287 loop geom
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pair_style zero 1.0
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pair_coeff * *
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neighbor 1.0 bin
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neigh_modify every 1 delay 0 check yes
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timestep 0.00025
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fix 1 all box/relax iso 0.0 vmax 0.001
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fix 2 all latte NULL
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fix_modify 2 energy yes
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thermo_style custom etotal
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# minimization
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thermo 1
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fix 3 all print 1 "Total Energy ="
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min_style cg
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min_modify dmax 0.1
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min_modify line quadratic
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minimize 1.0e-4 1.0e-4 10000 10000
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Neighbor list info ...
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update every 1 steps, delay 0 steps, check yes
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 2
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ghost atom cutoff = 2
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binsize = 1, bins = 11 9 20
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1 neighbor lists, perpetual/occasional/extra = 1 0 0
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(1) pair zero, perpetual
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attributes: half, newton on
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pair build: half/bin/newton/tri
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stencil: half/bin/3d/newton/tri
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bin: standard
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Per MPI rank memory allocation (min/avg/max) = 6.779 | 6.779 | 6.779 Mbytes
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TotEng
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-247.46002
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-247.67224
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-247.87937
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-248.08148
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-248.27865
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-248.47096
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-248.65851
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-248.84137
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-249.01964
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-249.19342
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-249.36281
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-249.52791
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-249.68883
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-249.8457
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-249.99865
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-250.1478
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-250.29332
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-250.43535
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-250.57409
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-250.70972
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-250.84247
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-250.97258
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-251.10035
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-251.2261
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-251.35021
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-251.47314
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-251.59543
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-251.71776
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-251.84096
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-251.9661
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-252.09459
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-252.22833
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-252.37003
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-252.52371
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-252.69578
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-252.89752
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-253.15197
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-253.52044
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-254.31418
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-255.6175
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-256.8162
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-258.1227
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-259.38401
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-260.74831
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-262.03991
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-263.5463
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-264.70486
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-267.69144
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-267.88682
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-269.03519
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-270.60187
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-270.65382
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-270.74279
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-271.55883
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-271.81248
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-271.87529
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-273.01494
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-273.23948
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-273.28719
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-273.35272
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-273.41591
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-273.46274
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-273.54755
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-273.58318
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-273.73111
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-273.75754
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Loop time of 39.4155 on 1 procs for 65 steps with 32 atoms
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1582.4% CPU use with 1 MPI tasks x no OpenMP threads
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Minimization stats:
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Stopping criterion = energy tolerance
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Energy initial, next-to-last, final =
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-247.460020579 -273.731112592 -273.757543461
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Force two-norm initial, final = 201.608 9.43485
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Force max component initial, final = 188.924 2.41297
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Final line search alpha, max atom move = 0.000223273 0.00053875
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Iterations, force evaluations = 65 65
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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 | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.00
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Bond | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00
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Neigh | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00
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Comm | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.00
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Output | 0.0013342 | 0.0013342 | 0.0013342 | 0.0 | 0.00
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Modify | 39.412 | 39.412 | 39.412 | 0.0 | 99.99
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Other | | 0.00127 | | | 0.00
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Nlocal: 32 ave 32 max 32 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 100 ave 100 max 100 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 48 ave 48 max 48 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 48
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Ave neighs/atom = 1.5
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Ave special neighs/atom = 0
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Neighbor list builds = 1
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Dangerous builds = 0
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Total wall time: 0:00:40
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