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lammps/bench-nsf/sds/log.sds-omp2-ranger
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LAMMPS (19 Nov 2010-ICMS)
# lammps input script
units real
dimension 3
atom_style full
processors * * 1
read_data DATA.FILE
1 = max bonds/atom
1 = max angles/atom
0 = max impropers/atom
orthogonal box = (-27.713 -27.713 -200) to (27.713 27.713 200)
8 by 8 by 1 processor grid
using 2 OpenMP thread(s) per MPI task
3910 atoms
512 bonds
384 angles
0 impropers
2 = max # of 1-2 neighbors
2 = max # of 1-3 neighbors
2 = max # of 1-4 neighbors
4 = max # of special neighbors
include PARM.FILE-omp
# Generated by setup_lammps
pair_style hybrid/overlay cg/cmm/omp 15.0 coul/long/omp 25.0
bond_style harmonic
angle_style cg/cmm
special_bonds lj/coul 0.0 0.0 1.0
2 = max # of 1-2 neighbors
2 = max # of 1-3 neighbors
4 = max # of special neighbors
mass 1 96.0576 # SO4
mass 2 42.0804 # CM
mass 3 43.0883 # CT
mass 4 77.0342 # SOD
mass 5 54.0460 # W
pair_coeff 1 1 coul/long/omp # SO4 SO4
pair_coeff 1 4 coul/long/omp # SO4 SOD
pair_coeff 4 4 coul/long/omp # SOD SOD
pair_coeff 1 1 cg/cmm/omp lj9_6 0.7000 4.3210 # SO4 SO4
pair_coeff 1 2 cg/cmm/omp lj9_6 0.3830 4.4135 # SO4 CM
pair_coeff 1 3 cg/cmm/omp lj9_6 0.4050 4.4530 # SO4 CT
pair_coeff 1 4 cg/cmm/omp lj12_4 1.1000 4.1000 # SO4 SOD
pair_coeff 1 5 cg/cmm/omp lj12_4 1.1000 4.1000 # SO4 W
pair_coeff 2 2 cg/cmm/omp lj9_6 0.4200 4.5060 # CM CM
pair_coeff 2 3 cg/cmm/omp lj9_6 0.4440 4.5455 # CT CM
pair_coeff 2 4 cg/cmm/omp lj12_4 0.3400 4.4385 # SOD CM
pair_coeff 2 5 cg/cmm/omp lj12_4 0.3400 4.4385 # W CM
pair_coeff 3 3 cg/cmm/omp lj9_6 0.4690 4.5850 # CT CT
pair_coeff 3 4 cg/cmm/omp lj12_4 0.3600 4.4780 # SOD CT
pair_coeff 3 5 cg/cmm/omp lj12_4 0.3600 4.4780 # W CT
pair_coeff 4 4 cg/cmm/omp lj12_4 0.3500 4.3710 # SOD SOD
pair_coeff 4 5 cg/cmm/omp lj12_4 0.8950 4.3710 # SOD W
pair_coeff 5 5 cg/cmm/omp lj12_4 0.8950 4.3710 # W W
bond_coeff 1 11.0000 3.6300 # SO4 CM
bond_coeff 2 6.1600 3.6400 # CM CM
bond_coeff 3 6.1600 3.6500 # CM CT
angle_coeff 1 1.1000 178.0000 lj9_6 0.3830 4.4135 # SO4 CM CM
angle_coeff 2 1.1900 173.0000 lj9_6 0.4200 4.5060 # CM CM CM
angle_coeff 3 1.1900 175.0000 lj9_6 0.4440 4.5455 # CM CM CT
replicate 8 8 1
orthogonal box = (-27.713 -27.713 -200) to (415.695 415.695 200)
8 by 8 by 1 processor grid
using 2 OpenMP thread(s) per MPI task
250240 atoms
32768 bonds
24576 angles
2 = max # of 1-2 neighbors
2 = max # of 1-3 neighbors
4 = max # of special neighbors
group charged type 1 4
16384 atoms in group charged
atom_modify first charged
kspace_style pppm/cg 0.00001
kspace_modify order 3
communicate multi
neighbor 2.0 multi
neigh_modify delay 4 every 2 check yes
timestep 10.0
fix 1 all nvt temp 310.0 310.0 100.0 drag 0.1
thermo_style custom step pe temp evdwl ecoul spcpu
thermo 500
velocity all create 325.0 63443
run 10000
PPPM initialization ...
G vector = 0.0449352
grid = 15 15 15
stencil order = 3
RMS precision = 5.22732e-06
using single precision FFTs
WARNING: Reducing PPPM order b/c stencil extends beyond neighbor processor
G vector = 0.0443745
grid = 15 15 15
stencil order = 2
RMS precision = 5.39734e-06
using single precision FFTs
WARNING: Reducing PPPM order b/c stencil extends beyond neighbor processor
G vector = 0.0327087
grid = 16 16 16
stencil order = 1
RMS precision = 9.46139e-06
using single precision FFTs
brick FFT buffer size/proc = 153 64 153
Using pppm/cg optimization. Cutoff: 1e-05.
Total charged: 6.5%. Max. charged / proc: 6.5%.
Memory usage per processor = 6.69162 Mbytes
Step PotEng Temp E_vdwl E_coul S/CPU
0 -1981859.4 325 -1997095.2 -4150.0182 0
500 -1954302.1 309.66325 -1971222.6 -4120.6181 52.743595
1000 -1942509.7 310.12865 -1959593.4 -4057.7007 54.175894
1500 -1952485.7 309.22044 -1969187.9 -4108.5511 54.40504
2000 -1955184.4 309.58223 -1971974.1 -4132.6035 53.603081
2500 -1949637.9 310.11218 -1966470.3 -4111.1263 52.294396
3000 -1951892.7 310.3455 -1968760.8 -4086.8116 53.176442
3500 -1953978.6 310.28887 -1970774.4 -4142.2793 52.315106
4000 -1950516.4 309.41807 -1967226.4 -4127.5759 52.61591
4500 -1950337 309.71173 -1967026.3 -4154.7335 51.236558
5000 -1953628.5 309.74907 -1970223.5 -4137.3186 51.067953
5500 -1952109.1 310.21612 -1968798.5 -4150.4555 50.622556
6000 -1950438.2 309.79179 -1966929.6 -4185.2219 50.938833
6500 -1951978.1 309.32495 -1968646.4 -4161.3055 50.928793
7000 -1952718.2 309.02578 -1969291.8 -4166.8296 50.558832
7500 -1951231.5 309.81344 -1967750.7 -4166.2475 49.946547
8000 -1950759.8 310.91025 -1967425.8 -4151.178 51.035729
8500 -1952185.8 309.95077 -1968535.4 -4204.5846 50.701619
9000 -1950999.8 309.71 -1967527.7 -4164.3402 50.850671
9500 -1952332.4 310.57637 -1968865.3 -4183.7545 50.947678
10000 -1951431 309.47362 -1968134.8 -4197.0604 50.197689
Loop time of 193.477 on 128 procs (64 MPI x 2 OpenMP) for 10000 steps with 250240 atoms
Pair time (%) = 99.4999 (51.4272)
Bond time (%) = 1.91821 (0.991438)
Kspce time (%) = 20.4607 (10.5753)
Neigh time (%) = 41.7914 (21.6002)
Comm time (%) = 23.0663 (11.922)
Outpt time (%) = 0.00362598 (0.00187411)
Other time (%) = 6.73716 (3.48215)
FFT time (% of Kspce) = 6.55444 (32.0342)
FFT Gflps 3d (1d only) = 1.03959 0.200848
Nlocal: 3910 ave 4027 max 3813 min
Histogram: 5 4 5 14 12 8 4 6 5 1
Nghost: 6602.88 ave 6777 max 6464 min
Histogram: 1 8 11 7 14 9 5 6 1 2
Neighs: 425433 ave 440254 max 413854 min
Histogram: 6 6 9 7 11 8 6 8 1 2
Total # of neighbors = 27227718
Ave neighs/atom = 108.806
Ave special neighs/atom = 0.458312
Neighbor list builds = 1051
Dangerous builds = 0
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