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lammps/examples/USER/misc/gauss-diel/log.gauss-diel-cg
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log.gauss-diel-cg
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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 = 0.109922
grid = 12 12 12
stencil order = 3
RMS precision = 0.000349313
using single precision FFTs
brick FFT buffer size/proc = 729 288 486
PPPM/cg optimization cutoff: 1e-05
Total charged atoms: 14.3%
Min/max charged atoms/proc: 11.3% 16.9%
Memory usage per processor = 8.09396 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 = -0.0116 E_long = -0.0036 Press = 0.4086
---------------- Step 500 ----- CPU = 0.4412 (sec) ----------------
TotEng = 2.7881 KinEng = 1.5273 Temp = 1.0184
PotEng = 1.2608 E_bond = 0.4529 E_angle = 0.3844
E_dihed = 0.4277 E_impro = 0.0000 E_vdwl = -0.0022
E_coul = 0.0016 E_long = -0.0035 Press = -0.0027
---------------- Step 1000 ----- CPU = 0.8284 (sec) ----------------
TotEng = 2.7685 KinEng = 1.4797 Temp = 0.9867
PotEng = 1.2888 E_bond = 0.4669 E_angle = 0.3879
E_dihed = 0.4388 E_impro = 0.0000 E_vdwl = -0.0020
E_coul = 0.0011 E_long = -0.0038 Press = -0.0003
---------------- Step 1500 ----- CPU = 1.2143 (sec) ----------------
TotEng = 2.8092 KinEng = 1.5019 Temp = 1.0015
PotEng = 1.3073 E_bond = 0.4716 E_angle = 0.3748
E_dihed = 0.4673 E_impro = 0.0000 E_vdwl = -0.0034
E_coul = 0.0010 E_long = -0.0039 Press = -0.0056
---------------- Step 2000 ----- CPU = 1.7053 (sec) ----------------
TotEng = 2.8481 KinEng = 1.5096 Temp = 1.0066
PotEng = 1.3386 E_bond = 0.4741 E_angle = 0.3764
E_dihed = 0.4952 E_impro = 0.0000 E_vdwl = -0.0037
E_coul = 0.0005 E_long = -0.0040 Press = 0.0018
Loop time of 1.70533 on 8 procs for 2000 steps with 4200 atoms
Pair time (%) = 0.203692 (11.9444)
Bond time (%) = 0.484542 (28.4133)
Kspace time (%) = 0.45694 (26.7948)
Neigh time (%) = 0.045952 (2.6946)
Comm time (%) = 0.402121 (23.5802)
Output time (%) = 0.000266433 (0.0156235)
Modify time (%) = 0.0844524 (4.95225)
Other time (%) = 0.0273688 (1.60489)
FFT time (% of Kspce) = 0.153959 (33.6934)
FFT Gflps 3d (1d only) = 3.34681 9.67846
Nlocal: 525 ave 625 max 427 min
Histogram: 1 1 0 2 0 1 0 2 0 1
Nghost: 4466 ave 4640 max 4345 min
Histogram: 2 1 0 0 1 2 1 0 0 1
Neighs: 3141.38 ave 3956 max 2489 min
Histogram: 1 2 1 1 0 0 0 1 0 2
Total # of neighbors = 25131
Ave neighs/atom = 5.98357
Ave special neighs/atom = 4.71429
Neighbor list builds = 14
Dangerous builds = 2
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