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lammps/examples/USER/openmp/log.tip4p-long-omp
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LAMMPS (21 Jul 2010-ICMS)
# water
atom_style full
newton on on
units metal
dimension 3
boundary p p p
read_data data.tip4p
2 = max bonds/atom
1 = max angles/atom
orthogonal box = (-15.6967 -15.8901 -15.7781) to (15.1861 14.9927 15.1046)
2 by 2 by 2 processor grid
using 2 OpenMP thread(s) per MPI task
3000 atoms
2000 bonds
1000 angles
2 = max # of 1-2 neighbors
1 = max # of 1-3 neighbors
1 = max # of 1-4 neighbors
2 = max # of special neighbors
# Define interaction parameters
pair_style lj/cut/coul/long/tip4p/omp 2 1 1 1 0.1250 12.000
bond_style harmonic
angle_style harmonic
pair_coeff * * 0.0 0.0 12.0
pair_coeff 2 2 0.00705684 3.16435 12.0
kspace_style pppm/tip4p 1.0e-4
kspace_modify order 4
bond_style harmonic
angle_style harmonic
bond_coeff 1 19.51 0.9572
angle_coeff 1 2.39 104.52
fix 1 all shake 0.0001 20 0 b 1 a 1
0 = # of size 2 clusters
0 = # of size 3 clusters
0 = # of size 4 clusters
1000 = # of frozen angles
# initialize
thermo 50
fix NPT all nvt temp 298.3 298.3 0.01 drag 0.5
run 1000
PPPM initialization ...
G vector = 0.225047
grid = 18 18 18
stencil order = 4
RMS precision = 6.88864e-05
using double precision FFTs
brick FFT buffer size/proc = 2744 972 1764
Memory usage per processor = 4.39906 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 -399.63824 0 -399.63824 -886.5957
50 242.80799 -422.99839 0 -360.25899 -3068.7804
100 297.52413 -475.32858 0 -398.45102 1081.5258
150 295.55085 -468.47265 0 -392.10496 836.54357
200 296.16777 -474.17515 0 -397.64806 206.28743
250 301.64903 -443.1708 0 -365.22739 597.78358
300 299.28867 -433.34795 0 -356.01444 599.54569
350 296.0994 -482.00346 0 -405.49403 173.01009
400 294.04347 -413.5946 0 -337.61641 793.62301
450 295.89332 -429.45867 0 -353.00249 533.30566
500 298.82344 -457.08558 0 -379.87228 87.731289
550 299.59369 -442.80935 0 -365.39703 222.66766
600 296.5294 -492.30457 0 -415.68403 297.16524
650 298.90612 -474.17196 0 -396.9373 400.4501
700 298.54399 -515.81975 0 -438.67866 61.451121
750 298.63592 -479.71747 0 -402.55263 656.56195
800 298.30109 -460.34824 0 -383.26992 184.69012
850 293.95725 -478.08445 0 -402.12854 259.52958
900 291.52175 -443.95549 0 -368.62888 584.85086
950 292.76976 -438.43759 0 -362.78851 183.46539
1000 300.06173 -399.91224 0 -322.37898 693.92444
Loop time of 12.7723 on 16 procs (8 MPI x 2 OpenMP) for 1000 steps with 3000 atoms
Pair time (%) = 9.15942 (71.7132)
Bond time (%) = 0.00085938 (0.00672847)
Kspce time (%) = 2.12119 (16.6078)
Neigh time (%) = 0.491474 (3.84797)
Comm time (%) = 0.527556 (4.13047)
Outpt time (%) = 0.000991642 (0.00776401)
Other time (%) = 0.470807 (3.68616)
FFT time (% of Kspce) = 0.318903 (15.0341)
FFT Gflps 3d (1d only) = 3.1715 6.03731
Nlocal: 375 ave 392 max 355 min
Histogram: 1 0 0 1 1 2 1 0 1 1
Nghost: 7976.75 ave 8012 max 7938 min
Histogram: 2 0 0 0 3 0 0 0 1 2
Neighs: 219382 ave 230523 max 206436 min
Histogram: 1 0 0 0 3 1 1 0 1 1
Total # of neighbors = 1755057
Ave neighs/atom = 585.019
Ave special neighs/atom = 2
Neighbor list builds = 45
Dangerous builds = 0
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