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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 -471.2608 0 -471.2608 -886.5957
50 242.80799 -498.49022 0 -435.75081 -3068.7804
100 297.52413 -489.17181 0 -412.29424 1081.5258
150 295.55085 -485.52741 0 -409.15972 836.54357
200 296.16777 -482.43961 0 -405.91251 206.28743
250 301.64903 -478.61098 0 -400.66758 597.78358
300 299.28867 -480.10727 0 -402.77376 599.54569
350 296.0994 -479.16837 0 -402.65895 173.01009
400 294.04347 -477.19334 0 -401.21514 793.62301
450 295.89332 -478.12421 0 -401.66803 533.30566
500 298.82344 -479.55434 0 -402.34104 87.731289
550 299.59369 -480.36412 0 -402.9518 222.66766
600 296.5294 -480.03053 0 -403.41 297.16524
650 298.90612 -478.35103 0 -401.11637 400.4501
700 298.54399 -478.93377 0 -401.79268 61.451121
750 298.63592 -482.11576 0 -404.95092 656.56195
800 298.30109 -482.37364 0 -405.29531 184.69012
850 293.95725 -480.91258 0 -404.95667 259.52958
900 291.52175 -481.09833 0 -405.77172 584.85086
950 292.76976 -481.49152 0 -405.84244 183.46539
1000 300.06173 -479.64286 0 -402.1096 693.92444
Loop time of 13.3858 on 16 procs (8 MPI x 2 OpenMP) for 1000 steps with 3000 atoms
Pair time (%) = 9.52882 (71.1862)
Bond time (%) = 0.000897616 (0.00670575)
Kspce time (%) = 2.18095 (16.293)
Neigh time (%) = 0.584648 (4.36768)
Comm time (%) = 0.577292 (4.31273)
Outpt time (%) = 0.00103819 (0.00775595)
Other time (%) = 0.512123 (3.82588)
FFT time (% of Kspce) = 0.323606 (14.8379)
FFT Gflps 3d (1d only) = 3.12541 6.01484
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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