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