forked from lijiext/lammps
236 lines
11 KiB
Groff
236 lines
11 KiB
Groff
LAMMPS (15 Feb 2016)
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units metal
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atom_style charge
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dimension 3
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boundary p p p
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read_data data.m-HfO2
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triclinic box = (0 0 0) to (25.642 25.957 26.4845) with tilt (0 -4.46691 0)
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1 by 2 by 2 MPI processor grid
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reading atoms ...
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1500 atoms
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#read_data data.t-HfO2
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#read_data data.c-HfO2
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mass 1 178.0
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group type1 type 1
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500 atoms in group type1
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compute charge1 type1 property/atom q
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compute q1 type1 reduce ave c_charge1
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mass 2 16.00
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group type2 type 2
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1000 atoms in group type2
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compute charge2 type2 property/atom q
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compute q2 type2 reduce ave c_charge2
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pair_style comb
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pair_coeff * * ffield.comb Hf O
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Reading potential file ffield.comb with DATE: 2011-02-22
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neighbor 0.5 bin
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neigh_modify every 10 delay 10 check yes
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timestep 0.00020
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thermo_style custom step temp etotal pe evdwl ecoul press vol lx ly lz xz c_q1 c_q2
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thermo_modify norm yes
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fix 1 all nvt temp 300.0 300.0 0.1
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thermo 1
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run 1
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Neighbor list info ...
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1 neighbor list requests
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update every 10 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 = 12.5
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ghost atom cutoff = 12.5
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binsize = 6.25 -> bins = 5 5 5
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Memory usage per processor = 5.96686 Mbytes
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Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz q1 q2
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0 0 -9.3995049 -9.3995049 5.256221 -14.655726 60985.254 17627.802 25.642 25.957 26.4845 -4.46691 3.6 -1.8
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1 0.039315732 -9.3995035 -9.3995086 5.2562201 -14.655729 60983.797 17627.802 25.642 25.957 26.4845 -4.46691 3.6 -1.8
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Loop time of 0.0429993 on 4 procs for 1 steps with 1500 atoms
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Performance: 0.402 ns/day, 59.721 hours/ns, 23.256 timesteps/s
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99.4% CPU use with 4 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 | 0.042339 | 0.042613 | 0.042762 | 0.1 | 99.10
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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Comm | 0.0001421 | 0.00029129 | 0.00056505 | 1.0 | 0.68
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Output | 3.7909e-05 | 4.0174e-05 | 4.6015e-05 | 0.1 | 0.09
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Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.06
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Other | | 3.028e-05 | | | 0.07
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Nlocal: 375 ave 375 max 375 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Nghost: 6075 ave 6075 max 6075 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Neighs: 0 ave 0 max 0 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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FullNghs: 259375 ave 259375 max 259375 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 1037500
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Ave neighs/atom = 691.667
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Neighbor list builds = 0
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Dangerous builds = 0
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fix 2 all qeq/comb 1 0.003 file fq.out
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run 5
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Memory usage per processor = 6.59186 Mbytes
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Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz q1 q2
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1 0.039315732 -9.3995035 -9.3995086 5.2562201 -14.655729 60983.797 17627.802 25.642 25.957 26.4845 -4.46691 3.3579959 -1.678998
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2 0.13734003 -10.041396 -10.041413 2.7214902 -12.762903 -130794.11 17627.802 25.642 25.957 26.4845 -4.46691 3.3579959 -1.678998
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3 0.2686308 -10.041388 -10.041423 2.7214912 -12.762914 -130800.39 17627.802 25.642 25.957 26.4845 -4.46691 3.3579959 -1.678998
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4 0.44445358 -10.041379 -10.041436 2.7214924 -12.762929 -130808.63 17627.802 25.642 25.957 26.4845 -4.46691 3.3579959 -1.678998
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5 0.66458606 -10.041367 -10.041453 2.7214941 -12.762947 -130818.84 17627.802 25.642 25.957 26.4845 -4.46691 3.3579959 -1.678998
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6 0.92875014 -10.041353 -10.041473 2.721496 -12.762969 -130831 17627.802 25.642 25.957 26.4845 -4.46691 3.3579959 -1.678998
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Loop time of 0.290755 on 4 procs for 5 steps with 1500 atoms
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Performance: 0.297 ns/day, 80.765 hours/ns, 17.197 timesteps/s
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99.8% CPU use with 4 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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Pair | 0.21107 | 0.21252 | 0.21354 | 0.2 | 73.09
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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Comm | 0.00075912 | 0.001812 | 0.0032141 | 2.1 | 0.62
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Output | 0.00020814 | 0.00021452 | 0.00023079 | 0.1 | 0.07
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Modify | 0.07608 | 0.076133 | 0.076177 | 0.0 | 26.18
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Other | | 7.701e-05 | | | 0.03
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Nlocal: 375 ave 375 max 375 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Nghost: 6075 ave 6075 max 6075 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Neighs: 0 ave 0 max 0 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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FullNghs: 259375 ave 259375 max 259375 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 1037500
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Ave neighs/atom = 691.667
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Neighbor list builds = 0
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Dangerous builds = 0
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unfix 1
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fix 1 all box/relax aniso 0.0 vmax 0.0002
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# should minimize to higher tolerance in practice
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#minimize 1.0e-12 1.0e-18 1000 10000
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minimize 1.0e-4 1.0e-6 1000 10000
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WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168)
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Neighbor list info ...
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1 neighbor list requests
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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 = 12.5
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ghost atom cutoff = 12.5
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binsize = 6.25 -> bins = 5 5 5
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Memory usage per processor = 7.71686 Mbytes
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Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz q1 q2
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6 0.92875014 -10.041353 -10.041473 2.721496 -12.762969 -130831 17627.802 25.642 25.957 26.4845 -4.46691 3.3579959 -1.678998
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7 0.92875014 -10.041833 -10.041953 2.7196698 -12.761623 -130754.01 17619.854 25.636872 25.952628 26.482314 -4.4665414 3.3577845 -1.6788923
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Loop time of 0.161507 on 4 procs for 1 steps with 1500 atoms
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100.0% CPU use with 4 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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-10.0414727016 -10.0414727016 -10.0419532985
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Force two-norm initial, final = 2625.99 2625.45
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Force max component initial, final = 1915.33 1916.61
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Final line search alpha, max atom move = 1.04421e-07 0.000200134
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Iterations, force evaluations = 1 1
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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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Pair | 0.084314 | 0.085016 | 0.085468 | 0.2 | 52.64
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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Comm | 0.00030208 | 0.00076222 | 0.0014489 | 1.7 | 0.47
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Output | 0 | 0 | 0 | 0.0 | 0.00
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Modify | 0.075456 | 0.075471 | 0.07548 | 0.0 | 46.73
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Other | | 0.0002575 | | | 0.16
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Nlocal: 375 ave 375 max 375 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Nghost: 6075 ave 6075 max 6075 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Neighs: 0 ave 0 max 0 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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FullNghs: 259375 ave 259375 max 259375 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 1037500
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Ave neighs/atom = 691.667
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Neighbor list builds = 0
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Dangerous builds = 0
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min_modify dmax 0.005 line quadratic
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#dump 1 all cfg 10 *.cfg id type xs ys zs q vx vy vz fx fy fz
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#dump_modify 1 element Hf O
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#dump 2 all image 10 image.*.jpg element element # axes yes 0.8 0.02 view 60 -30
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#dump_modify 2 pad 2 element Hf O
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#dump 3 all movie 10 movie.mpg element element # axes yes 0.8 0.02 view 60 -30
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#dump_modify 3 pad 2 element Hf O
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velocity all create 300.1 2398378
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run 10
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Neighbor list info ...
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1 neighbor list requests
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update every 10 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 = 12.5
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ghost atom cutoff = 12.5
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binsize = 6.25 -> bins = 5 5 5
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Memory usage per processor = 6.59186 Mbytes
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Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz q1 q2
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7 300.1 -10.003188 -10.041953 2.7196698 -12.761623 -127240 17619.854 25.636872 25.952628 26.482314 -4.4665414 3.3577845 -1.6788923
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8 300.1 -10.003188 -10.041953 2.7196698 -12.761623 -127240 17619.854 25.636872 25.952628 26.482314 -4.4665414 3.3577845 -1.6788923
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9 300.1 -10.003188 -10.041953 2.7196698 -12.761623 -127240 17619.854 25.636872 25.952628 26.482314 -4.4665414 3.3577845 -1.6788923
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10 300.1 -10.003188 -10.041953 2.7196698 -12.761623 -127240 17619.854 25.636872 25.952628 26.482314 -4.4665414 3.3577845 -1.6788923
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11 300.1 -10.003188 -10.041953 2.7196698 -12.761623 -127240 17619.854 25.636872 25.952628 26.482314 -4.4665414 3.3577845 -1.6788923
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12 300.1 -10.003188 -10.041953 2.7196698 -12.761623 -127240 17619.854 25.636872 25.952628 26.482314 -4.4665414 3.3577845 -1.6788923
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13 300.1 -10.003188 -10.041953 2.7196698 -12.761623 -127240 17619.854 25.636872 25.952628 26.482314 -4.4665414 3.3577845 -1.6788923
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14 300.1 -10.003188 -10.041953 2.7196698 -12.761623 -127240 17619.854 25.636872 25.952628 26.482314 -4.4665414 3.3577845 -1.6788923
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15 300.1 -10.003188 -10.041953 2.7196698 -12.761623 -127240 17619.854 25.636872 25.952628 26.482314 -4.4665414 3.3577845 -1.6788923
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16 300.1 -10.003188 -10.041953 2.7196698 -12.761623 -127240 17619.854 25.636872 25.952628 26.482314 -4.4665414 3.3577845 -1.6788923
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17 300.1 -10.003188 -10.041953 2.7196698 -12.761623 -127240 17619.854 25.636872 25.952628 26.482314 -4.4665414 3.3577845 -1.6788923
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Loop time of 0.581787 on 4 procs for 10 steps with 1500 atoms
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Performance: 0.297 ns/day, 80.804 hours/ns, 17.188 timesteps/s
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99.8% CPU use with 4 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 | 0.42265 | 0.42528 | 0.42704 | 0.2 | 73.10
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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Comm | 0.0015607 | 0.0033906 | 0.0059152 | 2.7 | 0.58
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Output | 0.00046325 | 0.00046599 | 0.00046873 | 0.0 | 0.08
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Modify | 0.1524 | 0.15252 | 0.1526 | 0.0 | 26.22
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Other | | 0.0001305 | | | 0.02
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Nlocal: 375 ave 375 max 375 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Nghost: 6075 ave 6075 max 6075 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Neighs: 0 ave 0 max 0 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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FullNghs: 259375 ave 259375 max 259375 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 1037500
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Ave neighs/atom = 691.667
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Neighbor list builds = 0
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Dangerous builds = 0
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Total wall time: 0:00:02
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