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lammps/bench-accel/bench_gauss-diel/log.gauss-diel.4
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LAMMPS (29 Jan 2012-ICMS)
using 1 OpenMP thread(s) per MPI task
# Ionic surfactant system: S12S
units lj
dimension 3
atom_style full
read_data data.gauss-diel
1 = max bonds/atom
1 = max angles/atom
1 = max dihedrals/atom
orthogonal box = (-35 -35 -35) to (35 35 35)
1 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
replicate 2 2 2
orthogonal box = (-35 -35 -35) to (105 105 105)
1 by 2 by 2 MPI processor grid
33600 atoms
28800 bonds
26400 angles
24000 dihedrals
2 = max # of 1-2 neighbors
2 = max # of 1-3 neighbors
4 = max # of 1-4 neighbors
6 = max # of special neighbors
pair_style hybrid/overlay lj/cut 3.5 coul/long 18.0 gauss/cut 3.4 coul/diel 2.5
pair_modify shift yes
dielectric 0.4255
kspace_style pppm/cg 0.0003
kspace_modify mesh 25 25 25 order 3
bond_style harmonic
angle_style harmonic
dihedral_style opls
pair_coeff 1 1 lj/cut 0.5 1.775 3.268 # HG HG
pair_coeff 1 1 coul/long # HG HG
pair_coeff 1 1 gauss/cut 0.1 2.549 0.1525
pair_coeff 1 2 lj/cut 0.31623 1.5329 1.7206 # HG CM
pair_coeff 1 3 lj/cut 0.31623 1.5329 1.7206 # HG CT
pair_coeff 1 4 lj/cut 0.05 1.75 4.375 # HG CI
pair_coeff 1 4 coul/long # HG CI
pair_coeff 1 4 gauss/cut 0.2805 1.45 0.112
pair_coeff 1 4 coul/diel 78. 1.375 0.112
pair_coeff 2 2 lj/cut 0.2000 1.2910 3.2275 # CM CM
pair_coeff 2 3 lj/cut 0.2000 1.2910 3.2275 # CM CT
pair_coeff 2 4 lj/cut 0.4472 1.1455 1.28585 # CM CI
pair_coeff 3 3 lj/cut 1.95 1.291 3.2275 # CT CT
pair_coeff 3 4 lj/cut 0.4472 1.1455 1.28585 # CT CI
pair_coeff 4 4 lj/cut 1.0 10. 1.12246 # CI CI
pair_coeff 4 4 coul/long # CI CI
bond_coeff 1 12650.0000 0.7500 # HG CM FROM TOP
bond_coeff 2 12650.0000 0.5000 # CM CM FROM TOP
bond_coeff 3 12650.0000 0.5000 # CM CM FROM TOP
bond_coeff 4 12650.0000 0.5000 # CM CM FROM TOP
bond_coeff 5 12650.0000 0.5000 # CM CM FROM TOP
bond_coeff 6 12650.0000 0.5000 # CM CM FROM TOP
bond_coeff 7 12650.0000 0.5000 # CM CM FROM TOP
bond_coeff 8 12650.0000 0.5000 # CM CM FROM TOP
bond_coeff 9 12650.0000 0.5000 # CM CM FROM TOP
bond_coeff 10 12650.0000 0.5000 # CM CM FROM TOP
bond_coeff 11 12650.0000 0.5000 # CM CM FROM TOP
bond_coeff 12 12650.0000 0.5000 # CM CT FROM TOP
angle_coeff 1 85.7600 109.5000 # HG CM CM FROM TOP
angle_coeff 2 85.7600 111.0000 # CM CM CM FROM TOP
angle_coeff 3 85.7600 111.0000 # CM CM CM FROM TOP
angle_coeff 4 85.7600 111.0000 # CM CM CM FROM TOP
angle_coeff 5 85.7600 111.0000 # CM CM CM FROM TOP
angle_coeff 6 85.7600 111.0000 # CM CM CM FROM TOP
angle_coeff 7 85.7600 111.0000 # CM CM CM FROM TOP
angle_coeff 8 85.7600 111.0000 # CM CM CM FROM TOP
angle_coeff 9 85.7600 111.0000 # CM CM CM FROM TOP
angle_coeff 10 85.7600 111.0000 # CM CM CM FROM TOP
angle_coeff 11 85.7600 111.0000 # CM CM CT FROM TOP
dihedral_coeff 1 5.7431 -2.53241 5.0742 0.0 # HG CM CM CM FROM TOP
dihedral_coeff 2 5.7431 -2.53241 5.0742 0.0 # CM CM CM CM FROM TOP
dihedral_coeff 3 5.7431 -2.53241 5.0742 0.0 # CM CM CM CM FROM TOP
dihedral_coeff 4 5.7431 -2.53241 5.0742 0.0 # CM CM CM CM FROM TOP
dihedral_coeff 5 5.7431 -2.53241 5.0742 0.0 # CM CM CM CM FROM TOP
dihedral_coeff 6 5.7431 -2.53241 5.0742 0.0 # CM CM CM CM FROM TOP
dihedral_coeff 7 5.7431 -2.53241 5.0742 0.0 # CM CM CM CM FROM TOP
dihedral_coeff 8 5.7431 -2.53241 5.0742 0.0 # CM CM CM CM FROM TOP
dihedral_coeff 9 5.7431 -2.53241 5.0742 0.0 # CM CM CM CM FROM TOP
dihedral_coeff 10 5.7431 -2.53241 5.0742 0.0 # CM CM CM CT FROM TOP
timestep 0.002
reset_timestep 0
group cions type 4
2400 atoms in group cions
group sds subtract all cions
31200 atoms in group sds
velocity all create 1. 87287 dist gaussian
neighbor 1.5 multi
neigh_modify exclude molecule sds
neigh_modify every 2 delay 4 check yes
communicate multi
fix 1 all nve/limit 0.2
fix 2 all langevin 1.0 1.0 0.05 18273
thermo_style multi
thermo 500
run 2000
PPPM initialization ...
G vector = 0.111328
grid = 25 25 25
stencil order = 3
RMS precision = 0.0003158
using single precision FFTs
brick FFT buffer size/proc = 7168 4375 4032
PPPM/cg optimization cutoff: 1e-05
Total charged atoms: 14.3%
Min/max charged atoms/proc: 14.3% 14.3%
Memory usage per processor = 15.4745 Mbytes
---------------- Step 0 ----- CPU = 0.0000 (sec) ----------------
TotEng = 9.9404 KinEng = 1.5000 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 = 4.2877 (sec) ----------------
TotEng = 2.7513 KinEng = 1.4956 Temp = 0.9971
PotEng = 1.2557 E_bond = 0.4590 E_angle = 0.3907
E_dihed = 0.4104 E_impro = 0.0000 E_vdwl = -0.0026
E_coul = 0.0016 E_long = -0.0034 Press = 0.0029
---------------- Step 1000 ----- CPU = 8.8273 (sec) ----------------
TotEng = 2.7879 KinEng = 1.4953 Temp = 0.9969
PotEng = 1.2926 E_bond = 0.4644 E_angle = 0.3918
E_dihed = 0.4420 E_impro = 0.0000 E_vdwl = -0.0036
E_coul = 0.0014 E_long = -0.0034 Press = -0.0008
---------------- Step 1500 ----- CPU = 13.1377 (sec) ----------------
TotEng = 2.8253 KinEng = 1.4986 Temp = 0.9991
PotEng = 1.3267 E_bond = 0.4767 E_angle = 0.3936
E_dihed = 0.4632 E_impro = 0.0000 E_vdwl = -0.0045
E_coul = 0.0011 E_long = -0.0035 Press = 0.0007
---------------- Step 2000 ----- CPU = 17.4228 (sec) ----------------
TotEng = 2.8308 KinEng = 1.4937 Temp = 0.9958
PotEng = 1.3371 E_bond = 0.4673 E_angle = 0.3907
E_dihed = 0.4872 E_impro = 0.0000 E_vdwl = -0.0052
E_coul = 0.0007 E_long = -0.0036 Press = 0.0001
Loop time of 17.4229 on 4 procs (4 MPI x 1 OpenMP) for 2000 steps with 33600 atoms
Section | min time | avg time | max time |%total | #Thr
--------------------------------------------------------------
Pair | 3.687 | 3.732 | 3.768 | 21.42 | 1.0x
Bond | 7.378 | 7.451 | 7.595 | 42.76 | 1.0x
Kspace | 2.698 | 2.895 | 2.972 | 16.62 | 1.0x
Neigh | 1.585 | 1.596 | 1.623 | 9.16 | 1.0x
Comm | 0.3404 | 0.3606 | 0.3733 | 2.07 | 1.1x
Output | 0.0003409 | 0.0004067 | 0.0004342 | 0.00 | 1.0x
Modify | 1.25 | 1.26 | 1.283 | 7.23 | 1.0x
Other | | 0.1282 | | 0.74 |
FFT time (% of Kspce) = 1.35689 (46.8719)
FFT Gflps 3d (1d only) = 4.44797 6.56797
Nlocal: 8400 ave 8403 max 8396 min
Histogram: 1 0 1 0 0 0 0 0 0 2
Nghost: 4387.5 ave 4398 max 4367 min
Histogram: 1 0 0 0 0 0 0 0 2 1
Neighs: 50498 ave 50957 max 50160 min
Histogram: 1 0 1 0 1 0 0 0 0 1
Total # of neighbors = 201992
Ave neighs/atom = 6.01167
Ave special neighs/atom = 4.71429
Neighbor list builds = 36
Dangerous builds = 1
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