105 lines
3.6 KiB
Plaintext
105 lines
3.6 KiB
Plaintext
LAMMPS (21 Jul 2010-ICMS)
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# water
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atom_style full
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newton on on
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units metal
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dimension 3
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boundary p p p
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read_data data.tip4p
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2 = max bonds/atom
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1 = max angles/atom
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orthogonal box = (-15.6967 -15.8901 -15.7781) to (15.1861 14.9927 15.1046)
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2 by 2 by 4 processor grid
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using 1 OpenMP thread(s) per MPI task
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3000 atoms
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2000 bonds
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1000 angles
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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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# Define interaction parameters
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pair_style lj/cut/coul/long/tip4p 2 1 1 1 0.1250 12.000
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bond_style harmonic
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angle_style harmonic
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pair_coeff * * 0.0 0.0 12.0
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pair_coeff 2 2 0.00705684 3.16435 12.0
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kspace_style pppm/tip4p 1.0e-4
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kspace_modify order 4
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bond_style harmonic
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angle_style harmonic
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bond_coeff 1 19.51 0.9572
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angle_coeff 1 2.39 104.52
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fix 1 all shake 0.0001 20 0 b 1 a 1
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0 = # of size 2 clusters
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0 = # of size 3 clusters
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0 = # of size 4 clusters
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1000 = # of frozen angles
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# initialize
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thermo 50
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fix NPT all nvt temp 298.3 298.3 0.01 drag 0.5
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run 1000
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PPPM initialization ...
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G vector = 0.225047
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grid = 18 18 18
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stencil order = 4
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RMS precision = 6.88864e-05
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using double precision FFTs
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brick FFT buffer size/proc = 1960 648 2352
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Memory usage per processor = 3.68117 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 0 -471.2608 0 -471.2608 -886.5957
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50 242.80799 -498.49022 0 -435.75081 -3068.7804
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100 297.52413 -489.17181 0 -412.29424 1081.5258
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150 295.55085 -485.52741 0 -409.15972 836.54363
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200 296.16777 -482.43961 0 -405.91252 206.2874
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250 301.64903 -478.61098 0 -400.66757 597.78397
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300 299.28868 -480.10728 0 -402.77377 599.54498
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350 296.09939 -479.16838 0 -402.65895 173.00856
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400 294.04345 -477.19333 0 -401.21514 793.62248
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450 295.89331 -478.12412 0 -401.66795 533.32878
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500 298.82309 -479.55413 0 -402.34092 87.74918
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550 299.59401 -480.36424 0 -402.95184 222.66687
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600 296.52949 -480.03031 0 -403.40975 297.24081
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650 298.90671 -478.35102 0 -401.11621 400.45777
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700 298.54242 -478.93234 0 -401.79166 61.608116
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750 298.63892 -482.11381 0 -404.9482 656.40946
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800 298.27595 -482.37397 0 -405.30214 183.11963
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850 293.94062 -480.90329 0 -404.95167 260.59154
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900 291.53314 -481.07803 0 -405.74848 585.35638
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950 292.72786 -481.51089 0 -405.87263 171.92351
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1000 300.03406 -479.64937 0 -402.12326 688.96095
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Loop time of 14.1889 on 16 procs (16 MPI x 1 OpenMP) for 1000 steps with 3000 atoms
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Pair time (%) = 9.97511 (70.3023)
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Bond time (%) = 0.000850827 (0.00599644)
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Kspce time (%) = 2.12685 (14.9896)
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Neigh time (%) = 0.288404 (2.03261)
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Comm time (%) = 0.990719 (6.98237)
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Outpt time (%) = 0.0013084 (0.00922129)
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Other time (%) = 0.805626 (5.67787)
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FFT time (% of Kspce) = 37.3546 (1756.34)
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FFT Gflps 3d (1d only) = 0.0270756 10.0676
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Nlocal: 187.5 ave 201 max 177 min
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Histogram: 4 1 2 1 1 1 1 3 0 2
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Nghost: 6693.19 ave 6738 max 6658 min
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Histogram: 2 3 1 2 1 1 3 0 1 2
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Neighs: 109694 ave 121614 max 100938 min
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Histogram: 2 1 2 3 1 4 1 1 0 1
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Total # of neighbors = 1755098
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Ave neighs/atom = 585.033
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Ave special neighs/atom = 2
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Neighbor list builds = 45
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Dangerous builds = 0
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