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lammps/test-user-omp/bench_gb/log.gb.4
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LAMMPS (21 Jun 2012-ICMS)
# Gay-Berne benchmark
# biaxial ellipsoid mesogens in isotropic phase
# shape: 2 1.5 1
# cutoff 4.0 with skin 0.8
# NPT, T=2.4, P=8.0
units lj
atom_style ellipsoid
# creation
#lattice sc 0.22
#region box block 0 32 0 32 0 32
#create_box 1 box
#create_atoms 1 box
#set group all shape 1.0 1.5 2.0
#set group all quat/random 982381
#set group all mass 1.5
read_data data.gb
orthogonal box = (2.19575 2.19575 2.19575) to (50.8124 50.8124 50.8124)
1 by 2 by 2 MPI processor grid
32768 atoms
32768 velocities
32768 ellipsoids
# reset to make sure we have the correct info
set group all mass 1.5
32768 settings made for mass
set group all shape 1.0 1.5 2.0
32768 settings made for shape
compute rot all temp/asphere
group spheroid type 1
32768 atoms in group spheroid
variable dof equal count(spheroid)+3
compute_modify rot extra ${dof}
compute_modify rot extra 32771
velocity all create 2.4 41787 loop geom
pair_style gayberne 1.0 3.0 1.0 4.0
pair_coeff 1 1 1.0 1.0 1.0 0.5 0.2 1.0 0.5 0.2
neighbor 0.75 bin
timestep 0.0015
thermo 10
# equilibration run
#fix 1 all npt/asphere temp 2.4 2.4 0.1 iso 5.0 8.0 0.1
#compute_modify 1_temp extra ${dof}
#run 100
#write_restart tmp.restart
fix 1 all npt/asphere temp 2.4 2.4 0.2 iso 8.0 8.0 0.2
run 100
Memory usage per processor = 10.0385 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 2.4 0.50438568 0 4.1042758 6.7818168 114909.09
10 2.4984092 0.36410408 0 4.1116036 6.6571443 114014.62
20 2.6635551 0.27469255 0 4.2699032 6.7304527 112550.66
30 2.790303 0.24621961 0 4.4315465 6.8695422 111313.19
40 2.8708739 0.25131255 0 4.557492 7.0195652 110363.44
50 2.92739 0.22873634 0 4.6196874 7.061658 109720.57
60 2.9759143 0.19727969 0 4.661015 7.0638513 109202.68
70 3.0078174 0.19077408 0 4.7023624 7.1132302 108738.77
80 3.0288421 0.18068151 0 4.7238061 7.1401831 108369.76
90 3.0422538 0.16980989 0 4.7330514 7.1599217 108082.78
100 3.0374421 0.17722427 0 4.7332484 7.2053371 107875.22
Loop time of 24.0366 on 4 procs for 100 steps with 32768 atoms
Pair time (%) = 22.0399 (91.6932)
Neigh time (%) = 0.134387 (0.559093)
Comm time (%) = 1.54458 (6.42595)
Output time (%) = 0.000648439 (0.00269772)
Modify time (%) = 0.294701 (1.22605)
Other time (%) = 0.0223566 (0.0930106)
Nlocal: 8192 ave 8197 max 8184 min
Histogram: 1 0 0 0 0 0 1 0 1 1
Nghost: 11839.2 ave 11856 max 11819 min
Histogram: 1 1 0 0 0 0 0 0 0 2
Neighs: 555103 ave 555731 max 554394 min
Histogram: 1 0 0 0 1 0 0 1 0 1
Total # of neighbors = 2220413
Ave neighs/atom = 67.7616
Neighbor list builds = 6
Dangerous builds = 0
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