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lammps/examples/USER/openmp/log.ewald-omp
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LAMMPS (1 Jun 2010-ICMS)
# 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)
2 by 2 by 2 processor grid
using 1 OpenMP thread(s) per MPI task
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
pair_style hybrid/overlay lj/cut/omp 3.5 coul/long/omp 35.0 gauss/cut/omp 3.4 coul/diel/omp 2.5
pair_modify shift yes
dielectric 0.4255
#kspace_style pppm/cg 0.0001
#kspace_style ewald/cg 0.0001
kspace_style ewald/omp 0.0001
#kspace_modify mesh 12 12 12 order 3
bond_style harmonic
angle_style harmonic
dihedral_style opls
pair_coeff 1 1 lj/cut/omp 0.5 1.775 3.268 # HG HG
pair_coeff 1 1 coul/long/omp # HG HG
pair_coeff 1 1 gauss/cut/omp 0.1 2.549 0.1525
pair_coeff 1 2 lj/cut/omp 0.31623 1.5329 1.7206 # HG CM
pair_coeff 1 3 lj/cut/omp 0.31623 1.5329 1.7206 # HG CT
pair_coeff 1 4 lj/cut/omp 0.05 1.75 4.375 # HG CI
pair_coeff 1 4 coul/long/omp # HG CI
pair_coeff 1 4 gauss/cut/omp 0.2805 1.45 0.112
pair_coeff 1 4 coul/diel/omp 78. 1.375 0.112
pair_coeff 2 2 lj/cut/omp 0.2000 1.2910 3.2275 # CM CM
pair_coeff 2 3 lj/cut/omp 0.2000 1.2910 3.2275 # CM CT
pair_coeff 2 4 lj/cut/omp 0.4472 1.1455 1.28585 # CM CI
pair_coeff 3 3 lj/cut/omp 1.95 1.291 3.2275 # CT CT
pair_coeff 3 4 lj/cut/omp 0.4472 1.1455 1.28585 # CT CI
pair_coeff 4 4 lj/cut/omp 1.0 10. 1.12246 # CI CI
pair_coeff 4 4 coul/long/omp # 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
300 atoms in group cions
group sds subtract all cions
3900 atoms in group sds
velocity all create 1. 87287 dist gaussian
neighbor 1.5 multi
communicate multi
neigh_modify exclude molecule sds
neigh_modify every 5 delay 0 check yes
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
Ewald initialization ...
G vector = 0.0780443
vectors: actual 1d max = 309 5 665
Memory usage per processor = 13.8649 Mbytes
---------------- Step 0 ----- CPU = 0.0000 (sec) ----------------
TotEng = 9.9524 KinEng = 1.4996 Temp = 1.0000
PotEng = 8.4527 E_bond = 0.0036 E_angle = 0.1237
E_dihed = 0.3185 E_impro = 0.0000 E_vdwl = 8.0100
E_coul = 0.0010 E_long = -0.0040 Press = 0.4087
---------------- Step 500 ----- CPU = 1.0841 (sec) ----------------
TotEng = 2.7443 KinEng = 1.4995 Temp = 0.9999
PotEng = 1.2448 E_bond = 0.4572 E_angle = 0.3849
E_dihed = 0.4061 E_impro = 0.0000 E_vdwl = -0.0014
E_coul = 0.0020 E_long = -0.0040 Press = 0.0019
---------------- Step 1000 ----- CPU = 2.0729 (sec) ----------------
TotEng = 2.8015 KinEng = 1.5250 Temp = 1.0169
PotEng = 1.2765 E_bond = 0.4711 E_angle = 0.3810
E_dihed = 0.4288 E_impro = 0.0000 E_vdwl = -0.0029
E_coul = 0.0024 E_long = -0.0039 Press = 0.0029
---------------- Step 1500 ----- CPU = 3.0907 (sec) ----------------
TotEng = 2.8258 KinEng = 1.5163 Temp = 1.0111
PotEng = 1.3096 E_bond = 0.4557 E_angle = 0.3876
E_dihed = 0.4712 E_impro = 0.0000 E_vdwl = -0.0031
E_coul = 0.0020 E_long = -0.0038 Press = 0.0038
---------------- Step 2000 ----- CPU = 4.0986 (sec) ----------------
TotEng = 2.8352 KinEng = 1.5008 Temp = 1.0008
PotEng = 1.3344 E_bond = 0.4684 E_angle = 0.3847
E_dihed = 0.4884 E_impro = 0.0000 E_vdwl = -0.0052
E_coul = 0.0022 E_long = -0.0040 Press = -0.0025
Loop time of 4.09867 on 8 procs / 1 threads for 2000 steps with 4200 atoms
Pair time (%) = 1.65981 (40.4962)
Bond time (%) = 0.540178 (13.1794)
Kspce time (%) = 1.33718 (32.6248)
Neigh time (%) = 0.179956 (4.39059)
Comm time (%) = 0.280787 (6.85068)
Outpt time (%) = 0.000210851 (0.00514439)
Other time (%) = 0.100548 (2.45318)
Nlocal: 525 ave 626 max 432 min
Histogram: 1 1 0 2 0 1 1 1 0 1
Nghost: 2539 ave 2635 max 2367 min
Histogram: 1 0 0 1 0 0 1 1 3 1
Neighs: 14491.6 ave 18364 max 11979 min
Histogram: 3 0 2 0 0 0 1 0 0 2
Total # of neighbors = 115933
Ave neighs/atom = 27.6031
Ave special neighs/atom = 4.71429
Neighbor list builds = 13
Dangerous builds = 2
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