forked from lijiext/lammps
79 lines
3.4 KiB
Plaintext
79 lines
3.4 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 = 0.109922
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grid = 12 12 12
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stencil order = 3
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RMS precision = 0.000349313
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using single precision FFTs
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brick FFT buffer size/proc = 729 288 486
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PPPM/cg optimization cutoff: 1e-05
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Total charged atoms: 14.3%
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Min/max charged atoms/proc: 11.3% 16.9%
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Memory usage per processor = 8.09396 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 = -0.0116 E_long = -0.0036 Press = 0.4086
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---------------- Step 500 ----- CPU = 0.4412 (sec) ----------------
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TotEng = 2.7881 KinEng = 1.5273 Temp = 1.0184
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PotEng = 1.2608 E_bond = 0.4529 E_angle = 0.3844
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E_dihed = 0.4277 E_impro = 0.0000 E_vdwl = -0.0022
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E_coul = 0.0016 E_long = -0.0035 Press = -0.0027
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---------------- Step 1000 ----- CPU = 0.8284 (sec) ----------------
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TotEng = 2.7685 KinEng = 1.4797 Temp = 0.9867
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PotEng = 1.2888 E_bond = 0.4669 E_angle = 0.3879
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E_dihed = 0.4388 E_impro = 0.0000 E_vdwl = -0.0020
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E_coul = 0.0011 E_long = -0.0038 Press = -0.0003
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---------------- Step 1500 ----- CPU = 1.2143 (sec) ----------------
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TotEng = 2.8092 KinEng = 1.5019 Temp = 1.0015
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PotEng = 1.3073 E_bond = 0.4716 E_angle = 0.3748
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E_dihed = 0.4673 E_impro = 0.0000 E_vdwl = -0.0034
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E_coul = 0.0010 E_long = -0.0039 Press = -0.0056
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---------------- Step 2000 ----- CPU = 1.7053 (sec) ----------------
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TotEng = 2.8481 KinEng = 1.5096 Temp = 1.0066
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PotEng = 1.3386 E_bond = 0.4741 E_angle = 0.3764
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E_dihed = 0.4952 E_impro = 0.0000 E_vdwl = -0.0037
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E_coul = 0.0005 E_long = -0.0040 Press = 0.0018
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Loop time of 1.70533 on 8 procs for 2000 steps with 4200 atoms
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Pair time (%) = 0.203692 (11.9444)
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Bond time (%) = 0.484542 (28.4133)
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Kspace time (%) = 0.45694 (26.7948)
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Neigh time (%) = 0.045952 (2.6946)
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Comm time (%) = 0.402121 (23.5802)
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Output time (%) = 0.000266433 (0.0156235)
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Modify time (%) = 0.0844524 (4.95225)
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Other time (%) = 0.0273688 (1.60489)
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FFT time (% of Kspce) = 0.153959 (33.6934)
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FFT Gflps 3d (1d only) = 3.34681 9.67846
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Nlocal: 525 ave 625 max 427 min
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Histogram: 1 1 0 2 0 1 0 2 0 1
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Nghost: 4466 ave 4640 max 4345 min
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Histogram: 2 1 0 0 1 2 1 0 0 1
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Neighs: 3141.38 ave 3956 max 2489 min
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Histogram: 1 2 1 1 0 0 0 1 0 2
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Total # of neighbors = 25131
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Ave neighs/atom = 5.98357
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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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