690 lines
54 KiB
Plaintext
690 lines
54 KiB
Plaintext
LAMMPS (17 Feb 2022)
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OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
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using 1 OpenMP thread(s) per MPI task
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package gpu 0
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units real
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boundary p p p
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atom_style full
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bond_style harmonic
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angle_style harmonic
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special_bonds lj/coul 0.0 0.0 0.5
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pair_style lj/cut/coul/long 12.0 12.0
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pair_modify tail no
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kspace_style pppm 1.0e-5
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read_data data.spce # 8x8x16 SPCE molecules in a 30x30x100 box
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Reading data file ...
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orthogonal box = (0 0 0) to (30 30 100)
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1 by 1 by 1 MPI processor grid
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reading atoms ...
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3072 atoms
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scanning bonds ...
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2 = max bonds/atom
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scanning angles ...
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1 = max angles/atom
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reading bonds ...
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2048 bonds
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reading angles ...
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1024 angles
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Finding 1-2 1-3 1-4 neighbors ...
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special bond factors lj: 0 0 0.5
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special bond factors coul: 0 0 0.5
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2 = max # of 1-2 neighbors
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1 = max # of 1-3 neighbors
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1 = max # of 1-4 neighbors
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2 = max # of special neighbors
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special bonds CPU = 0.001 seconds
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read_data CPU = 0.006 seconds
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bond_coeff 1 517.630258 1.0
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angle_coeff 1 37.950526 109.47
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pair_coeff 1 1 0.1553 3.166 # O O
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pair_coeff 1 2 0.0 1.0 # O H
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pair_coeff 2 2 0.0 1.0 # H H
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# don't use fix shake with compute fep/ta
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# fix SHAKE all shake 0.0001 20 0 b 1
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neighbor 2.0 bin
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# neigh_modify delay 0 every 1 check yes
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timestep 1.0
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variable TK equal 300.0
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compute TA all fep/ta ${TK} xy 1.0005
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compute TA all fep/ta 300 xy 1.0005
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velocity all create ${TK} 12345
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velocity all create 300 12345
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thermo_style custom step temp press etotal pe c_TA[*]
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thermo 5000
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fix NVT all nvt temp ${TK} ${TK} 100
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fix NVT all nvt temp 300 ${TK} 100
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fix NVT all nvt temp 300 300 100
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run 300000
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CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
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Your simulation uses code contributions which should be cited:
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- GPU package (short-range, long-range and three-body potentials):
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@Article{Brown11,
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author = {W. M. Brown, P. Wang, S. J. Plimpton, A. N. Tharrington},
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title = {Implementing Molecular Dynamics on Hybrid High Performance Computers - Short Range Forces},
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journal = {Comp.~Phys.~Comm.},
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year = 2011,
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volume = 182,
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pages = {898--911}
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}
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@Article{Brown12,
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author = {W. M. Brown, A. Kohlmeyer, S. J. Plimpton, A. N. Tharrington},
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title = {Implementing Molecular Dynamics on Hybrid High Performance Computers - Particle-Particle Particle-Mesh},
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journal = {Comp.~Phys.~Comm.},
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year = 2012,
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volume = 183,
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pages = {449--459}
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}
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@Article{Brown13,
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author = {W. M. Brown, Y. Masako},
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title = {Implementing Molecular Dynamics on Hybrid High Performance Computers – Three-Body Potentials},
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journal = {Comp.~Phys.~Comm.},
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year = 2013,
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volume = 184,
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pages = {2785--2793}
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}
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@Article{Trung15,
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author = {T. D. Nguyen, S. J. Plimpton},
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title = {Accelerating dissipative particle dynamics simulations for soft matter systems},
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journal = {Comput.~Mater.~Sci.},
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year = 2015,
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volume = 100,
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pages = {173--180}
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}
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@Article{Trung17,
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author = {T. D. Nguyen},
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title = {GPU-accelerated Tersoff potentials for massively parallel Molecular Dynamics simulations},
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journal = {Comp.~Phys.~Comm.},
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year = 2017,
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volume = 212,
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pages = {113--122}
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}
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@Article{Nikolskiy19,
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author = {V. Nikolskiy, V. Stegailov},
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title = {GPU acceleration of four-site water models in LAMMPS},
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journal = {Proceeding of the International Conference on Parallel Computing (ParCo 2019), Prague, Czech Republic},
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year = 2019
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}
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CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
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PPPM initialization ...
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using 12-bit tables for long-range coulomb (src/kspace.cpp:340)
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G vector (1/distance) = 0.24270009
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grid = 20 20 50
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stencil order = 5
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estimated absolute RMS force accuracy = 0.0037271514
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estimated relative force accuracy = 1.1224206e-05
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using double precision FFTW3
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3d grid and FFT values/proc = 40824 20000
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generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
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FEP/TA settings ...
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temperature = 300.000000
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scale factor = 1.000500
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tail no
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Per MPI rank memory allocation (min/avg/max) = 10.59 | 10.59 | 10.59 Mbytes
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Step Temp Press TotEng PotEng c_TA[1] c_TA[2] c_TA[3]
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0 300 5742.8831 8061.6965 5315.4762 -10.940045 93249708 0.45
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5000 301.43029 -118.64017 -7888.4723 -10647.786 -0.13617205 1.2566061 0.45
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10000 294.49018 -301.44062 -8063.3808 -10759.164 -0.14897537 1.2838851 0.45
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15000 294.36123 -407.07728 -8189.2912 -10883.894 0.34568257 0.55998421 0.45
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20000 300.95171 111.50248 -8104.1193 -10859.052 0.11293291 0.82742794 0.45
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25000 300.28473 388.00598 -8147.8655 -10896.692 0.11270184 0.82774872 0.45
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30000 306.62229 -113.93849 -8191.7529 -10998.594 0.26068823 0.6457922 0.45
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35000 303.66349 -426.81556 -8269.8364 -11049.593 0.78191631 0.26939311 0.45
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40000 291.70214 -50.50854 -8368.0775 -11038.339 0.20120788 0.71354814 0.45
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45000 299.74326 -289.18081 -8346.2716 -11090.142 0.4163404 0.49739645 0.45
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50000 300.53193 36.834691 -8367.5726 -11118.662 0.20517137 0.70881996 0.45
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55000 298.20207 -107.76906 -8274.386 -11004.148 0.7409946 0.2885342 0.45
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60000 298.32558 -65.20542 -8433.4884 -11164.381 0.16210976 0.76191344 0.45
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65000 297.3149 -102.87381 -8379.2515 -11100.892 0.21193701 0.70082127 0.45
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70000 300.78423 -463.75811 -8381.3317 -11134.731 0.32109349 0.58356406 0.45
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75000 299.53099 -53.264996 -8495.159 -11237.086 0.44828935 0.47144212 0.45
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80000 295.55879 -590.1244 -8432.3435 -11137.909 0.28788374 0.61699451 0.45
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85000 298.73289 -234.73297 -8473.8721 -11208.493 -0.11723275 1.2173128 0.45
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90000 307.02709 -264.9035 -8303.7625 -11114.309 -0.098959935 1.1805672 0.45
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95000 304.79112 199.8891 -8364.2553 -11154.334 0.036986735 0.93984396 0.45
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100000 295.49748 -743.18974 -8453.8066 -11158.811 0.249981 0.65749559 0.45
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105000 303.11352 -163.70166 -8324.4846 -11099.206 -0.012286442 1.0208231 0.45
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110000 294.30278 -33.731015 -8512.8168 -11206.884 -0.0129379 1.0219392 0.45
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115000 293.65421 393.24871 -8481.1933 -11169.324 0.75255277 0.28299408 0.45
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120000 300.56448 16.832298 -8507.3819 -11258.769 0.13389897 0.79883437 0.45
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125000 297.92506 -398.77893 -8576.4403 -11303.666 0.07292658 0.88485917 0.45
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130000 303.007 -589.11865 -8560.7259 -11334.472 0.42876446 0.48713794 0.45
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135000 310.82674 -203.4991 -8565.3181 -11410.647 0.075268046 0.88139064 0.45
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140000 303.68345 -710.20709 -8570.895 -11350.834 -0.1023741 1.1873476 0.45
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145000 293.86825 129.05781 -8457.0747 -11147.165 0.39475138 0.51573896 0.45
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150000 296.93136 -734.03863 -8577.2763 -11295.406 0.73600373 0.29095985 0.45
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155000 296.67522 -290.20206 -8631.0579 -11346.843 -0.30049664 1.6554154 0.45
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160000 301.5685 -656.03394 -8646.3196 -11406.898 0.08494101 0.86720512 0.45
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165000 295.8808 342.45206 -8602.0309 -11310.544 -0.30873864 1.6784606 0.45
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170000 303.33048 -64.144957 -8580.8446 -11357.552 0.13622456 0.79572423 0.45
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175000 300.75245 -908.44969 -8566.8005 -11319.909 0.15795135 0.76724659 0.45
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180000 301.34603 -350.00512 -8489.0111 -11247.553 0.21089487 0.70204744 0.45
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185000 305.96254 62.840515 -8458.0542 -11258.856 -0.050029338 1.0875408 0.45
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190000 300.14392 256.935 -8684.6591 -11432.197 0.40144188 0.50998337 0.45
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195000 299.32366 -218.70113 -8505.3328 -11245.362 -0.19428451 1.3852659 0.45
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200000 307.89424 -569.89954 -8615.1541 -11433.639 0.55121888 0.39668508 0.45
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205000 299.34873 334.69765 -8657.6353 -11397.894 0.17751997 0.74247109 0.45
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210000 298.54619 -261.12193 -8601.2439 -11334.156 0.74219016 0.28795615 0.45
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215000 304.02395 -306.81112 -8531.9913 -11315.047 0.86987192 0.23244073 0.45
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220000 299.95916 278.60921 -8682.394 -11428.24 -0.26474202 1.559051 0.45
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225000 302.839 -226.36906 -8515.0815 -11287.29 0.060381353 0.90367684 0.45
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230000 299.54085 240.08589 -8636.8991 -11378.916 -0.46699438 2.1887589 0.45
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235000 297.62792 -138.20813 -8627.0888 -11351.595 -0.035013312 1.0604901 0.45
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240000 299.15558 442.88999 -8749.2731 -11487.763 0.14696819 0.78151268 0.45
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245000 291.76323 174.70322 -8597.8808 -11268.701 -0.3979188 1.9492946 0.45
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250000 308.21961 37.282506 -8603.7127 -11425.176 0.021882894 0.96395922 0.45
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255000 307.18484 -493.77408 -8459.5942 -11271.585 0.16914044 0.75298079 0.45
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260000 294.17364 -238.05366 -8677.8379 -11370.723 -0.35710078 1.8202968 0.45
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265000 289.14461 -304.12454 -8727.2613 -11374.111 0.18045129 0.73882932 0.45
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270000 301.51228 -255.75558 -8640.9577 -11401.022 0.49252861 0.43772444 0.45
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275000 294.98349 -351.00974 -8678.3965 -11378.695 -0.31576914 1.6983718 0.45
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280000 294.37376 279.87325 -8668.9575 -11363.675 0.26328091 0.64298978 0.45
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285000 295.68351 249.3086 -8748.533 -11455.24 0.6820904 0.31849899 0.45
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290000 298.74266 -749.43024 -8583.8679 -11318.578 0.030414997 0.95026156 0.45
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295000 292.67215 -573.39647 -8713.3223 -11392.463 0.25656615 0.65027291 0.45
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300000 302.48853 186.71329 -8655.8918 -11424.892 0.20319721 0.71117107 0.45
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Loop time of 706.805 on 1 procs for 300000 steps with 3072 atoms
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Performance: 36.672 ns/day, 0.654 hours/ns, 424.445 timesteps/s
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95.4% CPU use with 1 MPI tasks x 1 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 | 149.88 | 149.88 | 149.88 | 0.0 | 21.21
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Bond | 17.824 | 17.824 | 17.824 | 0.0 | 2.52
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Kspace | 517.46 | 517.46 | 517.46 | 0.0 | 73.21
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Neigh | 1.3789 | 1.3789 | 1.3789 | 0.0 | 0.20
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Comm | 9.412 | 9.412 | 9.412 | 0.0 | 1.33
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Output | 0.092 | 0.092 | 0.092 | 0.0 | 0.01
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Modify | 8.3026 | 8.3026 | 8.3026 | 0.0 | 1.17
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Other | | 2.458 | | | 0.35
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Nlocal: 3072 ave 3072 max 3072 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 8370 ave 8370 max 8370 min
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Histogram: 1 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: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = -1
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Ave neighs/atom = -0.00032552083
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Ave special neighs/atom = 2
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Neighbor list builds = 14698
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Dangerous builds = 21
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reset_timestep 0
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variable gamma_v equal 100*(pzz-0.5*(pxx+pyy))/2/100 # surface tension via the mechanical route
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fix FEP all ave/time 100 1000 100000 c_TA[*] v_gamma_v ave running file spce.fep.ta
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run 2000000
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PPPM initialization ...
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using 12-bit tables for long-range coulomb (src/kspace.cpp:340)
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G vector (1/distance) = 0.24270009
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grid = 20 20 50
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stencil order = 5
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estimated absolute RMS force accuracy = 0.0037271514
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estimated relative force accuracy = 1.1224206e-05
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using double precision FFTW3
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3d grid and FFT values/proc = 40824 20000
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generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
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Per MPI rank memory allocation (min/avg/max) = 10.61 | 10.61 | 10.61 Mbytes
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Step Temp Press TotEng PotEng c_TA[1] c_TA[2] c_TA[3]
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0 302.48853 186.71327 -8655.8918 -11424.892 0.20325452 0.71110271 0.45
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5000 296.71986 -573.544 -8510.0832 -11226.277 0.43636365 0.48096787 0.45
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10000 302.58189 314.36295 -8636.8139 -11406.669 0.005932853 0.99009761 0.45
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15000 296.98096 -950.66627 -8635.9066 -11354.49 0.48058674 0.44658101 0.45
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20000 297.11923 -474.65836 -8666.9864 -11386.836 0.27933535 0.62590536 0.45
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25000 302.26474 -621.83271 -8655.4227 -11422.375 0.01931686 0.96811729 0.45
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30000 300.37645 -358.95128 -8568.7732 -11318.44 0.25415456 0.65290873 0.45
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35000 296.5436 179.71411 -8665.0335 -11379.614 0.1911473 0.72569185 0.45
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40000 300.79459 92.193193 -8617.7807 -11371.275 0.27587113 0.629553 0.45
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45000 298.87827 220.06674 -8695.83 -11431.782 0.28715816 0.61774591 0.45
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50000 304.4095 -375.31266 -8614.4396 -11401.025 -0.18683272 1.3680584 0.45
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55000 305.11287 128.51602 -8559.8245 -11352.848 0.24122754 0.66722084 0.45
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60000 296.56241 302.30371 -8725.6357 -11440.388 -0.27104279 1.5756158 0.45
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65000 295.78468 -393.18931 -8716.4616 -11424.095 0.39132466 0.51871194 0.45
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70000 297.67504 155.75977 -8641.2451 -11366.182 0.031194864 0.94901929 0.45
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75000 298.81381 -207.51201 -8622.9859 -11358.348 -0.11330086 1.2093106 0.45
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80000 296.17928 -360.65589 -8679.0048 -11390.25 0.68794433 0.31538684 0.45
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85000 303.90294 488.01134 -8643.2028 -11425.151 0.41330713 0.49993365 0.45
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90000 296.49425 14.901201 -8636.0539 -11350.182 -0.21538319 1.4351695 0.45
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95000 308.63505 137.10659 -8570.395 -11395.661 0.51407684 0.42218544 0.45
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100000 302.56638 -402.80803 -8635.0157 -11404.729 0.1552006 0.77079493 0.45
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105000 293.79289 -417.74599 -8626.2538 -11315.654 -0.13491963 1.253969 0.45
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110000 293.52504 -808.94658 -8684.9259 -11371.874 0.20573374 0.70815164 0.45
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115000 307.6821 132.78071 -8639.817 -11456.36 -0.67060193 3.0798018 0.45
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120000 303.22974 121.87128 -8714.7295 -11490.515 0.3675961 0.5397742 0.45
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125000 303.8202 -34.518279 -8625.1384 -11406.329 0.17151619 0.74998608 0.45
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130000 294.5718 -508.86133 -8684.9608 -11381.491 0.23323323 0.67622827 0.45
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135000 302.79866 -445.99091 -8627.6163 -11399.456 0.3300839 0.57482965 0.45
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140000 297.84052 -78.442467 -8621.5234 -11347.976 0.39157424 0.51849484 0.45
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145000 303.64247 463.89678 -8673.8591 -11453.423 0.39692857 0.51385891 0.45
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150000 288.38239 28.567607 -8789.6464 -11429.518 -0.045509865 1.0793274 0.45
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155000 296.02581 -111.35664 -8674.295 -11384.135 0.23313764 0.67633671 0.45
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160000 307.72004 -410.73956 -8578.8169 -11395.707 0.28485416 0.62013794 0.45
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165000 300.42279 -483.56039 -8598.0354 -11348.126 0.38342507 0.52563101 0.45
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170000 302.51326 -150.99512 -8626.2426 -11395.469 0.2439355 0.66419697 0.45
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175000 295.41161 -554.9058 -8760.0201 -11464.238 0.38186652 0.52700696 0.45
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180000 296.21987 -194.97724 -8645.4143 -11357.031 0.098453456 0.84777037 0.45
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185000 296.52352 -186.85833 -8690.0538 -11404.45 0.6348999 0.34473516 0.45
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190000 304.72799 -60.2868 -8667.2005 -11456.701 0.1885985 0.72880108 0.45
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195000 306.65221 -871.17267 -8679.3434 -11486.458 0.56138735 0.38997638 0.45
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200000 301.07509 362.96369 -8616.9867 -11373.048 -0.53126323 2.4379049 0.45
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205000 303.65587 -216.8767 -8564.3182 -11344.005 0.11046546 0.83085967 0.45
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210000 296.20891 -474.08356 -8698.3778 -11409.894 -0.11237476 1.2074335 0.45
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215000 295.37276 422.46284 -8714.4636 -11418.326 0.042757549 0.93079022 0.45
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220000 301.20663 -202.20616 -8577.1827 -11334.449 0.30387837 0.60066105 0.45
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225000 306.20481 -90.566175 -8503.5134 -11306.533 0.29188403 0.6128683 0.45
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230000 303.54253 -24.255163 -8641.8724 -11420.521 -0.38522168 1.9082173 0.45
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235000 300.29265 -572.08074 -8664.2779 -11413.177 0.48055356 0.44660587 0.45
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||
240000 302.90712 -226.88617 -8636.6962 -11409.528 -0.15295452 1.2924832 0.45
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1165000 294.72276 -192.71028 -8637.3451 -11335.257 -0.00048188528 1.0008086 0.45
|
||
1170000 301.23614 -213.88646 -8482.7135 -11240.25 0.71933969 0.29920755 0.45
|
||
1175000 300.44993 375.9896 -8633.2248 -11383.564 0.30232015 0.60223308 0.45
|
||
1180000 300.16377 118.10917 -8654.5233 -11402.243 0.12296714 0.81361774 0.45
|
||
1185000 293.70358 210.30955 -8646.4181 -11335.001 0.30210616 0.6024493 0.45
|
||
1190000 304.75915 -651.08053 -8575.2958 -11365.082 -0.02759447 1.0473748 0.45
|
||
1195000 297.70391 95.378065 -8731.319 -11456.521 0.52250206 0.41626089 0.45
|
||
1200000 293.90642 -733.78695 -8697.185 -11387.624 0.13079675 0.80300207 0.45
|
||
1205000 303.05224 -511.38179 -8632.6207 -11406.781 -0.20143249 1.4019752 0.45
|
||
1210000 293.80664 245.08881 -8756.1441 -11445.67 0.37969913 0.52892642 0.45
|
||
1215000 296.59811 308.46776 -8624.2865 -11339.366 0.14440905 0.78487467 0.45
|
||
1220000 303.74266 188.84272 -8605.9211 -11386.402 -0.092746405 1.1683266 0.45
|
||
1225000 299.9013 -466.73438 -8576.203 -11321.52 0.27417371 0.63134804 0.45
|
||
1230000 299.66611 -174.43092 -8604.5105 -11347.674 0.47991062 0.44708777 0.45
|
||
1235000 295.89844 394.40733 -8789.3714 -11498.046 0.088629157 0.86185673 0.45
|
||
1240000 298.78384 419.34789 -8688.5635 -11423.651 0.22218371 0.68887865 0.45
|
||
1245000 299.90866 183.59906 -8698.2559 -11443.64 1.1590193 0.143111 0.45
|
||
1250000 296.01051 196.22426 -8831.5506 -11541.251 -0.04226137 1.0734621 0.45
|
||
1255000 292.09199 -163.44863 -8711.8649 -11385.695 0.57648767 0.38022263 0.45
|
||
1260000 298.83471 -194.96215 -8646.8698 -11382.423 0.10966149 0.83198091 0.45
|
||
1265000 302.24158 163.34413 -8653.0984 -11419.838 0.51878502 0.41886437 0.45
|
||
1270000 298.29186 -765.77064 -8697.9423 -11428.526 -0.40185995 1.9622238 0.45
|
||
1275000 300.55952 -162.42423 -8614.8996 -11366.242 -0.43706076 2.0815736 0.45
|
||
1280000 294.52892 156.17026 -8718.8337 -11414.971 0.010263439 0.98293149 0.45
|
||
1285000 301.40565 -778.44393 -8670.527 -11429.615 0.025111338 0.95875312 0.45
|
||
1290000 294.20057 -918.07774 -8683.4672 -11376.599 0.046386022 0.92514227 0.45
|
||
1295000 301.09196 -665.75324 -8687.0149 -11443.231 0.11169829 0.82914327 0.45
|
||
1300000 294.16167 -297.06724 -8708.7055 -11401.481 0.11765896 0.82089447 0.45
|
||
1305000 303.07886 -538.32897 -8514.6586 -11289.063 -0.047420749 1.0827925 0.45
|
||
1310000 302.36674 -40.952458 -8536.8784 -11304.764 -0.42539639 2.0412418 0.45
|
||
1315000 302.05477 -60.391628 -8662.9591 -11427.989 0.13452485 0.79799615 0.45
|
||
1320000 303.48158 71.63406 -8661.3057 -11439.397 -0.039130791 1.0678399 0.45
|
||
1325000 296.35737 -261.05768 -8561.6568 -11274.532 0.44670407 0.47269742 0.45
|
||
1330000 296.29207 -147.71061 -8543.8084 -11256.086 0.2909439 0.61383553 0.45
|
||
1335000 301.48737 453.77169 -8648.236 -11408.072 0.078354877 0.87683873 0.45
|
||
1340000 300.90975 -596.76946 -8621.8298 -11376.378 0.49429189 0.43643168 0.45
|
||
1345000 295.08431 -540.90158 -8694.8895 -11396.111 0.17025999 0.75156807 0.45
|
||
1350000 296.63006 -197.97304 -8632.9441 -11348.316 -0.29504955 1.6403589 0.45
|
||
1355000 305.25857 -242.97453 -8473.9923 -11268.35 0.069838933 0.88945392 0.45
|
||
1360000 296.22833 -151.24398 -8660.529 -11372.223 -0.28031505 1.6003133 0.45
|
||
1365000 301.25457 -383.71973 -8610.3716 -11368.076 -0.18330657 1.3599906 0.45
|
||
1370000 300.8142 -179.49364 -8641.5538 -11395.227 0.23629239 0.67276715 0.45
|
||
1375000 307.62118 -82.315057 -8464.9289 -11280.914 0.024560511 0.95963938 0.45
|
||
1380000 303.12816 -335.58742 -8512.0211 -11286.877 0.30238814 0.60216441 0.45
|
||
1385000 304.36118 711.2159 -8577.0597 -11363.203 0.34444857 0.56114453 0.45
|
||
1390000 294.15072 406.74931 -8678.8526 -11371.528 0.29195829 0.61279196 0.45
|
||
1395000 300.50629 -164.22554 -8592.1543 -11343.009 0.098759052 0.84733591 0.45
|
||
1400000 297.37345 -98.001104 -8741.5121 -11463.689 0.27444766 0.63105799 0.45
|
||
1405000 294.17572 -86.526127 -8712.3447 -11405.249 0.4297415 0.48634023 0.45
|
||
1410000 310.48104 141.84417 -8647.4854 -11489.65 0.86645808 0.23377559 0.45
|
||
1415000 310.06801 -433.29574 -8486.7744 -11325.158 -0.21510676 1.4345042 0.45
|
||
1420000 303.98547 -69.701496 -8551.8036 -11334.507 0.16419779 0.75924955 0.45
|
||
1425000 301.40096 -115.67827 -8639.4818 -11398.527 0.20161321 0.71306316 0.45
|
||
1430000 299.1258 -79.769416 -8721.6844 -11459.902 0.36298014 0.54396978 0.45
|
||
1435000 298.45349 180.92871 -8700.7025 -11432.766 0.43843749 0.47929766 0.45
|
||
1440000 299.14006 146.72026 -8675.5643 -11413.913 0.50244279 0.43050527 0.45
|
||
1445000 299.98035 -404.81666 -8725.6961 -11471.737 0.49995597 0.43230482 0.45
|
||
1450000 295.10222 59.166328 -8728.5327 -11429.918 0.04154017 0.93269286 0.45
|
||
1455000 292.52514 144.30376 -8743.1245 -11420.919 0.04910241 0.92093649 0.45
|
||
1460000 303.68948 -264.34132 -8631.6334 -11411.627 0.23528019 0.67391039 0.45
|
||
1465000 302.97467 98.874471 -8689.2883 -11462.739 0.21805801 0.69366252 0.45
|
||
1470000 294.50716 133.30708 -8625.4721 -11321.411 0.98143982 0.19276882 0.45
|
||
1475000 302.04729 -120.74445 -8637.7677 -11402.729 0.4707242 0.45403042 0.45
|
||
1480000 305.16876 -436.598 -8614.8793 -11408.415 0.27111226 0.63459852 0.45
|
||
1485000 297.20205 -166.62152 -8598.691 -11319.299 -0.24681532 1.5128679 0.45
|
||
1490000 299.73617 -126.47006 -8649.4834 -11393.289 0.47833671 0.44826968 0.45
|
||
1495000 295.64416 481.3869 -8697.4378 -11403.784 0.1128182 0.82758717 0.45
|
||
1500000 301.34876 -64.948239 -8570.0291 -11328.596 0.10524924 0.83816132 0.45
|
||
1505000 297.45753 538.92423 -8678.9073 -11401.854 0.15764246 0.76764423 0.45
|
||
1510000 304.47978 -609.79308 -8491.9652 -11279.194 0.40940159 0.50321953 0.45
|
||
1515000 301.26466 -130.2245 -8572.0691 -11329.866 0.89811777 0.22168463 0.45
|
||
1520000 306.33064 472.83128 -8553.0557 -11357.227 -0.3949103 1.9394824 0.45
|
||
1525000 303.77309 446.96086 -8658.8797 -11439.639 0.23907939 0.66962936 0.45
|
||
1530000 305.94257 -462.96121 -8683.4501 -11484.069 -0.29365623 1.6365296 0.45
|
||
1535000 296.45268 -725.6647 -8564.4464 -11278.194 0.031785638 0.94807932 0.45
|
||
1540000 297.90338 -418.20316 -8566.3092 -11293.337 0.50491901 0.42872083 0.45
|
||
1545000 304.3796 -281.11491 -8571.3965 -11357.708 0.26286914 0.64343405 0.45
|
||
1550000 296.71481 -62.772449 -8680.9078 -11397.055 0.15669974 0.76885909 0.45
|
||
1555000 297.50225 148.74592 -8754.0913 -11477.447 0.14286636 0.78690833 0.45
|
||
1560000 300.52393 373.85791 -8638.4601 -11389.477 0.089292836 0.8608978 0.45
|
||
1565000 295.18741 -197.82529 -8603.6291 -11305.795 0.36113621 0.54565489 0.45
|
||
1570000 295.50662 -297.43989 -8727.7936 -11432.881 0.24895806 0.65862474 0.45
|
||
1575000 306.12787 745.92559 -8609.3706 -11411.686 0.42705392 0.48853767 0.45
|
||
1580000 300.84367 544.00229 -8635.6029 -11389.546 -0.20268104 1.4049145 0.45
|
||
1585000 293.01964 208.25986 -8624.1146 -11306.436 -0.013645123 1.0231522 0.45
|
||
1590000 304.09 110.80761 -8602.177 -11385.837 -0.39136115 1.9279703 0.45
|
||
1595000 289.74205 -521.57012 -8666.417 -11318.735 0.30601242 0.59851474 0.45
|
||
1600000 297.3494 368.04946 -8684.986 -11406.943 0.079346518 0.87538143 0.45
|
||
1605000 301.19957 -293.44562 -8521.9202 -11279.121 0.49408391 0.43658396 0.45
|
||
1610000 299.66627 -592.72965 -8750.1489 -11493.314 -0.20726596 1.415761 0.45
|
||
1615000 301.32181 329.96166 -8575.077 -11333.397 0.21514479 0.69706049 0.45
|
||
1620000 297.46259 -575.7077 -8604.3396 -11327.332 0.051950054 0.91654801 0.45
|
||
1625000 301.143 -578.27016 -8622.6936 -11379.377 0.33929754 0.566014 0.45
|
||
1630000 301.9449 119.02272 -8744.8752 -11508.899 0.25690123 0.64990753 0.45
|
||
1635000 292.31769 -256.96526 -8729.3974 -11405.293 0.2041501 0.71003527 0.45
|
||
1640000 305.17316 -224.04815 -8619.2426 -11412.818 0.61612842 0.35576261 0.45
|
||
1645000 299.82547 -453.0871 -8601.8345 -11346.457 0.44515417 0.47392794 0.45
|
||
1650000 300.70213 -184.15313 -8604.5269 -11357.175 0.40413562 0.50768423 0.45
|
||
1655000 298.34797 241.12842 -8736.9407 -11468.038 0.2219039 0.68920205 0.45
|
||
1660000 305.65546 522.2866 -8702.2765 -11500.267 -0.093142651 1.1691034 0.45
|
||
1665000 296.92311 -22.202256 -8648.9808 -11367.035 0.21695848 0.69494306 0.45
|
||
1670000 293.71721 -216.98365 -8726.8596 -11415.567 0.062675713 0.90020567 0.45
|
||
1675000 302.06866 69.039243 -8665.567 -11430.724 0.0012561112 0.99789522 0.45
|
||
1680000 292.51483 -764.83087 -8759.3069 -11437.007 0.0022259364 0.99627318 0.45
|
||
1685000 300.70748 -239.98915 -8682.5295 -11435.226 0.21854685 0.69309397 0.45
|
||
1690000 303.31754 36.443117 -8554.7105 -11331.3 0.18904617 0.72825402 0.45
|
||
1695000 300.96783 -365.40002 -8606.9996 -11362.08 0.21317894 0.69936284 0.45
|
||
1700000 301.78038 -460.56572 -8703.0763 -11465.594 -0.074311844 1.1327524 0.45
|
||
1705000 299.08328 224.74817 -8680.6969 -11418.526 0.14954235 0.77814547 0.45
|
||
1710000 303.24064 298.73582 -8637.4191 -11413.304 -0.11628651 1.2153822 0.45
|
||
1715000 299.1988 535.86954 -8722.2318 -11461.118 0.51289768 0.42302132 0.45
|
||
1720000 300.88716 -11.654893 -8624.0905 -11378.432 0.62281958 0.35179195 0.45
|
||
1725000 306.59581 -286.69581 -8574.7957 -11381.394 0.3964476 0.51427364 0.45
|
||
1730000 302.58784 590.55523 -8670.9964 -11440.906 -0.28655798 1.6171597 0.45
|
||
1735000 295.17235 -60.036989 -8631.671 -11333.699 0.72231294 0.29771902 0.45
|
||
1740000 290.06228 -254.79282 -8715.6619 -11370.912 0.35583392 0.55052961 0.45
|
||
1745000 306.47487 418.58552 -8590.4226 -11395.914 -0.04975774 1.0870455 0.45
|
||
1750000 296.74674 -73.367187 -8727.0183 -11443.458 -0.27066543 1.5746188 0.45
|
||
1755000 299.03541 551.77198 -8712.6905 -11450.081 -0.35865936 1.8250619 0.45
|
||
1760000 288.98684 -380.17132 -8775.8546 -11421.26 -0.17754854 1.3469184 0.45
|
||
1765000 300.76459 -662.80282 -8671.5414 -11424.761 0.078118597 0.87718632 0.45
|
||
1770000 301.47287 -498.34628 -8675.582 -11435.285 0.57886218 0.37871122 0.45
|
||
1775000 307.18565 -70.676548 -8554.9531 -11366.951 0.38766498 0.52190597 0.45
|
||
1780000 302.58164 -329.49774 -8638.9781 -11408.831 0.53149245 0.41003059 0.45
|
||
1785000 307.4086 294.59322 -8586.4793 -11400.518 0.34963097 0.55628768 0.45
|
||
1790000 295.81491 -366.57154 -8756.8143 -11464.724 0.61653346 0.35552098 0.45
|
||
1795000 296.46712 18.92361 -8640.9928 -11354.873 0.21158778 0.70123194 0.45
|
||
1800000 290.9851 -805.74081 -8636.1049 -11299.802 0.36361854 0.54338759 0.45
|
||
1805000 291.6313 -58.207903 -8707.0768 -11376.689 0.2659117 0.6401586 0.45
|
||
1810000 299.14324 327.45026 -8613.3385 -11351.716 0.58264334 0.37631684 0.45
|
||
1815000 295.3441 37.594139 -8747.5577 -11451.158 0.10312363 0.84115511 0.45
|
||
1820000 297.19616 596.87014 -8601.4315 -11321.985 0.11690702 0.82193051 0.45
|
||
1825000 305.23709 -229.45704 -8586.9328 -11381.094 -0.070794327 1.1260885 0.45
|
||
1830000 308.48265 -50.225625 -8595.8609 -11419.732 0.28577292 0.61918297 0.45
|
||
1835000 301.67215 30.600339 -8561.9509 -11323.478 0.67464985 0.32249901 0.45
|
||
1840000 297.44022 -46.915689 -8760.5329 -11483.321 0.20308399 0.71130615 0.45
|
||
1845000 294.56439 121.7989 -8819.2766 -11515.739 -0.13859762 1.2617292 0.45
|
||
1850000 303.92475 63.511256 -8655.7131 -11437.861 -0.064617898 1.1144821 0.45
|
||
1855000 302.36347 -403.0262 -8663.1963 -11431.052 0.63223295 0.34628081 0.45
|
||
1860000 292.88227 124.53259 -8622.4528 -11303.517 0.21782313 0.69393587 0.45
|
||
1865000 299.49141 1.3922328 -8592.8243 -11334.389 0.024359522 0.95996296 0.45
|
||
1870000 295.36403 -1.848842 -8534.7607 -11238.543 0.53331666 0.40877784 0.45
|
||
1875000 299.5254 -303.35635 -8642.4199 -11384.296 0.12049946 0.8169925 0.45
|
||
1880000 302.15027 -233.4192 -8607.1984 -11373.102 0.42967343 0.48639576 0.45
|
||
1885000 293.78387 -312.31798 -8576.6303 -11265.948 0.62050206 0.35316217 0.45
|
||
1890000 296.33987 227.42925 -8675.0988 -11387.814 -0.2387251 1.4924762 0.45
|
||
1895000 296.4116 -297.41585 -8695.6693 -11409.041 0.1899345 0.72716967 0.45
|
||
1900000 305.04631 -744.8928 -8495.6073 -11288.022 -0.092917858 1.1686627 0.45
|
||
1905000 299.13767 -233.05542 -8771.8955 -11510.222 -0.053515786 1.0939196 0.45
|
||
1910000 301.18529 391.32364 -8594.238 -11351.309 0.17761387 0.74235415 0.45
|
||
1915000 304.53139 -205.26743 -8615.1863 -11402.887 -0.65441918 2.9973254 0.45
|
||
1920000 304.46794 75.506851 -8696.0461 -11483.166 0.28757039 0.6173189 0.45
|
||
1925000 295.83229 -40.226799 -8677.0683 -11385.137 0.34338584 0.56214572 0.45
|
||
1930000 298.91694 72.305481 -8662.7622 -11399.068 -0.45255095 2.1363683 0.45
|
||
1935000 297.28693 -277.78411 -8678.223 -11399.608 0.32165864 0.58301111 0.45
|
||
1940000 295.22194 -153.48885 -8737.0529 -11439.534 0.47753767 0.4488709 0.45
|
||
1945000 298.41366 0.98105216 -8615.733 -11347.432 0.061208942 0.90242323 0.45
|
||
1950000 298.47932 -461.39566 -8587.8993 -11320.199 0.41883297 0.49532116 0.45
|
||
1955000 293.30456 -530.72887 -8712.242 -11397.172 -0.052983042 1.0929425 0.45
|
||
1960000 307.27812 -609.68084 -8563.1295 -11375.974 0.10863685 0.83341209 0.45
|
||
1965000 309.21876 -661.65884 -8619.5376 -11450.147 -0.00074060514 1.0012431 0.45
|
||
1970000 294.16474 130.9219 -8662.5966 -11355.4 -0.048761848 1.0852311 0.45
|
||
1975000 293.87023 -652.42226 -8587.2681 -11277.376 -0.42701916 2.0468057 0.45
|
||
1980000 302.66906 -396.94893 -8576.3291 -11346.982 0.55938449 0.39128874 0.45
|
||
1985000 304.00863 167.22102 -8525.9503 -11308.866 -0.12417188 1.2315647 0.45
|
||
1990000 299.53376 -234.11494 -8528.8821 -11270.834 0.58392743 0.37550715 0.45
|
||
1995000 296.20959 -99.022727 -8599.3854 -11310.908 0.10920765 0.83261451 0.45
|
||
2000000 307.40367 -179.44965 -8545.6064 -11359.6 0.485016 0.44327537 0.45
|
||
Loop time of 4787.7 on 1 procs for 2000000 steps with 3072 atoms
|
||
|
||
Performance: 36.092 ns/day, 0.665 hours/ns, 417.737 timesteps/s
|
||
95.4% CPU use with 1 MPI tasks x 1 OpenMP threads
|
||
|
||
MPI task timing breakdown:
|
||
Section | min time | avg time | max time |%varavg| %total
|
||
---------------------------------------------------------------
|
||
Pair | 1015.1 | 1015.1 | 1015.1 | 0.0 | 21.20
|
||
Bond | 121.19 | 121.19 | 121.19 | 0.0 | 2.53
|
||
Kspace | 3455.1 | 3455.1 | 3455.1 | 0.0 | 72.17
|
||
Neigh | 8.7475 | 8.7475 | 8.7475 | 0.0 | 0.18
|
||
Comm | 58.679 | 58.679 | 58.679 | 0.0 | 1.23
|
||
Output | 0.60209 | 0.60209 | 0.60209 | 0.0 | 0.01
|
||
Modify | 81.328 | 81.328 | 81.328 | 0.0 | 1.70
|
||
Other | | 46.88 | | | 0.98
|
||
|
||
Nlocal: 3072 ave 3072 max 3072 min
|
||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||
Nghost: 8395 ave 8395 max 8395 min
|
||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||
Neighs: 0 ave 0 max 0 min
|
||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||
|
||
Total # of neighbors = -1
|
||
Ave neighs/atom = -0.00032552083
|
||
Ave special neighs/atom = 2
|
||
Neighbor list builds = 93794
|
||
Dangerous builds = 0
|
||
|
||
Total wall time: 1:31:34
|