forked from lijiext/lammps
76 lines
3.3 KiB
Plaintext
76 lines
3.3 KiB
Plaintext
LAMMPS (29 Nov 2011)
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1 = max bonds/atom
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1 = max angles/atom
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1 = max dihedrals/atom
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orthogonal box = (-35 -35 -35) to (35 35 35)
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2 by 2 by 2 MPI processor grid
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4200 atoms
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3600 bonds
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3300 angles
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3000 dihedrals
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2 = max # of 1-2 neighbors
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2 = max # of 1-3 neighbors
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4 = max # of 1-4 neighbors
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6 = max # of special neighbors
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300 atoms in group cions
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3900 atoms in group sds
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PPPM initialization ...
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G vector = 0.25544
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grid = 30 30 30
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stencil order = 3
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RMS precision = 0.000403643
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using single precision FFTs
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brick FFT buffer size/proc = 5832 3600 1944
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Memory usage per processor = 6.84746 Mbytes
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---------------- Step 0 ----- CPU = 0.0000 (sec) ----------------
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TotEng = 9.9401 KinEng = 1.4996 Temp = 1.0000
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PotEng = 8.4405 E_bond = 0.0036 E_angle = 0.1237
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E_dihed = 0.3185 E_impro = 0.0000 E_vdwl = 8.0100
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E_coul = -0.0127 E_long = -0.0025 Press = 0.4086
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---------------- Step 500 ----- CPU = 1.0851 (sec) ----------------
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TotEng = 2.7534 KinEng = 1.4930 Temp = 0.9956
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PotEng = 1.2604 E_bond = 0.4577 E_angle = 0.3876
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E_dihed = 0.4193 E_impro = 0.0000 E_vdwl = -0.0025
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E_coul = 0.0004 E_long = -0.0021 Press = 0.0065
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---------------- Step 1000 ----- CPU = 2.1498 (sec) ----------------
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TotEng = 2.7370 KinEng = 1.4592 Temp = 0.9731
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PotEng = 1.2778 E_bond = 0.4499 E_angle = 0.3944
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E_dihed = 0.4387 E_impro = 0.0000 E_vdwl = -0.0032
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E_coul = 0.0004 E_long = -0.0023 Press = 0.0181
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---------------- Step 1500 ----- CPU = 3.2197 (sec) ----------------
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TotEng = 2.8177 KinEng = 1.4932 Temp = 0.9957
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PotEng = 1.3245 E_bond = 0.4712 E_angle = 0.3840
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E_dihed = 0.4761 E_impro = 0.0000 E_vdwl = -0.0048
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E_coul = 0.0002 E_long = -0.0024 Press = 0.0038
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---------------- Step 2000 ----- CPU = 4.2883 (sec) ----------------
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TotEng = 2.8437 KinEng = 1.5229 Temp = 1.0155
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PotEng = 1.3208 E_bond = 0.4463 E_angle = 0.3939
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E_dihed = 0.4881 E_impro = 0.0000 E_vdwl = -0.0051
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E_coul = 0.0002 E_long = -0.0027 Press = -0.0019
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Loop time of 4.28834 on 8 procs for 2000 steps with 4200 atoms
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Pair time (%) = 0.0716868 (1.67167)
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Bond time (%) = 0.527554 (12.302)
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Kspace time (%) = 3.19648 (74.5388)
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Neigh time (%) = 0.0167304 (0.390136)
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Comm time (%) = 0.359536 (8.38402)
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Output time (%) = 0.000303894 (0.00708652)
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Modify time (%) = 0.0936236 (2.18321)
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Other time (%) = 0.022429 (0.523024)
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FFT time (% of Kspce) = 2.18 (68.2001)
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FFT Gflps 3d (1d only) = 5.05498 7.6769
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Nlocal: 525 ave 625 max 428 min
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Histogram: 1 1 0 2 0 1 1 1 0 1
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Nghost: 1405.5 ave 1627 max 1279 min
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Histogram: 2 0 1 3 1 0 0 0 0 1
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Neighs: 1338.88 ave 1773 max 916 min
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Histogram: 1 1 1 1 0 0 1 1 1 1
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Total # of neighbors = 10711
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Ave neighs/atom = 2.55024
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Ave special neighs/atom = 4.71429
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Neighbor list builds = 14
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Dangerous builds = 2
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