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lammps/bench-nsf/sds/log.sds-omp-longhorn
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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 -4120.5769 99.057843
1000 -1942475.2 310.20565 -1959566.3 -4056.1418 98.698461
1500 -1952600.8 310.37745 -1969294.5 -4077.7866 98.683348
2000 -1954895.8 309.43513 -1971797.5 -4092.7948 97.504834
2500 -1948550.4 309.27349 -1965469.5 -4094.8147 94.784248
3000 -1950471.6 309.96419 -1967313.3 -4120.0008 93.565431
3500 -1953241.4 309.74259 -1969834.5 -4128.5702 93.50314
4000 -1950779.3 310.93327 -1967413.9 -4146.1917 93.540679
4500 -1950868.2 309.54229 -1967440.7 -4194.3534 92.398352
5000 -1953024.4 310.7336 -1969634.2 -4199.2862 92.923315
5500 -1951114.4 308.91512 -1967645.8 -4196.7757 91.147998
6000 -1951172.6 309.59554 -1967768.7 -4190.2237 90.681035
6500 -1951733.5 310.42583 -1968304.1 -4244.7666 90.632925
7000 -1950936.2 309.3979 -1967533.4 -4206.6782 90.447297
7500 -1951275.6 309.40956 -1967814 -4221.8673 89.554508
8000 -1951470.4 310.05013 -1968053.1 -4226.4635 89.414088
8500 -1950974.6 309.50189 -1967482.3 -4229.6044 88.774847
9000 -1950767.2 310.81573 -1967273.3 -4235.0286 89.027009
9500 -1951247.1 309.54873 -1967575.4 -4184.8122 87.151272
10000 -1951559.8 310.10943 -1968047.3 -4174.5796 87.708651
Loop time of 108.318 on 128 procs (64 MPI x 2 OpenMP) for 10000 steps with 250240 atoms
Pair time (%) = 53.9861 (49.8405)
Bond time (%) = 0.855 (0.789344)
Kspce time (%) = 14.8753 (13.7331)
Neigh time (%) = 30.3577 (28.0265)
Comm time (%) = 5.61047 (5.17964)
Outpt time (%) = 0.00229993 (0.00212332)
Other time (%) = 2.63091 (2.42889)
FFT time (% of Kspce) = 5.65924 (38.0445)
FFT Gflps 3d (1d only) = 1.20403 106.628
Nlocal: 3910 ave 4091 max 3791 min
Histogram: 3 4 11 18 11 9 4 2 1 1
Nghost: 6606.48 ave 6773 max 6465 min
Histogram: 2 6 7 12 12 10 8 1 3 3
Neighs: 425272 ave 447242 max 409657 min
Histogram: 3 4 10 12 16 10 5 3 0 1
Total # of neighbors = 27217437
Ave neighs/atom = 108.765
Ave special neighs/atom = 0.458312
Neighbor list builds = 1043
Dangerous builds = 0
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