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lammps/bench/log.15Feb16.rhodo.fixed.icc.4
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LAMMPS (15 Feb 2016)
# Rhodopsin model
units real
neigh_modify delay 5 every 1
atom_style full
bond_style harmonic
angle_style charmm
dihedral_style charmm
improper_style harmonic
pair_style lj/charmm/coul/long 8.0 10.0
pair_modify mix arithmetic
kspace_style pppm 1e-4
read_data data.rhodo
orthogonal box = (-27.5 -38.5 -36.3646) to (27.5 38.5 36.3615)
1 by 2 by 2 MPI processor grid
reading atoms ...
32000 atoms
reading velocities ...
32000 velocities
scanning bonds ...
4 = max bonds/atom
scanning angles ...
8 = max angles/atom
scanning dihedrals ...
18 = max dihedrals/atom
scanning impropers ...
2 = max impropers/atom
reading bonds ...
27723 bonds
reading angles ...
40467 angles
reading dihedrals ...
56829 dihedrals
reading impropers ...
1034 impropers
4 = max # of 1-2 neighbors
12 = max # of 1-3 neighbors
24 = max # of 1-4 neighbors
26 = max # of special neighbors
fix 1 all shake 0.0001 5 0 m 1.0 a 232
1617 = # of size 2 clusters
3633 = # of size 3 clusters
747 = # of size 4 clusters
4233 = # of frozen angles
fix 2 all npt temp 300.0 300.0 100.0 z 0.0 0.0 1000.0 mtk no pchain 0 tchain 1
special_bonds charmm
thermo 50
thermo_style multi
timestep 2.0
run 100
PPPM initialization ...
G vector (1/distance) = 0.248835
grid = 25 32 32
stencil order = 5
estimated absolute RMS force accuracy = 0.0355478
estimated relative force accuracy = 0.000107051
using double precision FFTs
3d grid and FFT values/proc = 13230 6400
Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 5 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 12
ghost atom cutoff = 12
binsize = 6 -> bins = 10 13 13
Memory usage per processor = 36.629 Mbytes
---------------- Step 0 ----- CPU = 0.0000 (sec) ----------------
TotEng = -25356.2064 KinEng = 21444.8313 Temp = 299.0397
PotEng = -46801.0377 E_bond = 2537.9940 E_angle = 10921.3742
E_dihed = 5211.7865 E_impro = 213.5116 E_vdwl = -2307.8634
E_coul = 207025.8927 E_long = -270403.7333 Press = -142.6035
Volume = 307995.0335
---------------- Step 50 ----- CPU = 4.7461 (sec) ----------------
TotEng = -25330.0828 KinEng = 21501.0029 Temp = 299.8230
PotEng = -46831.0857 E_bond = 2471.7004 E_angle = 10836.4975
E_dihed = 5239.6299 E_impro = 227.1218 E_vdwl = -1993.2754
E_coul = 206797.6331 E_long = -270410.3930 Press = 237.6701
Volume = 308031.5639
---------------- Step 100 ----- CPU = 9.6332 (sec) ----------------
TotEng = -25290.7591 KinEng = 21592.0117 Temp = 301.0920
PotEng = -46882.7708 E_bond = 2567.9807 E_angle = 10781.9408
E_dihed = 5198.7432 E_impro = 216.7834 E_vdwl = -1902.4783
E_coul = 206659.2327 E_long = -270404.9733 Press = 6.9960
Volume = 308133.9888
Loop time of 9.63322 on 4 procs for 100 steps with 32000 atoms
Performance: 1.794 ns/day, 13.379 hours/ns, 10.381 timesteps/s
99.9% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 6.4364 | 6.5993 | 6.7208 | 4.7 | 68.51
Bond | 0.30755 | 0.32435 | 0.35704 | 3.4 | 3.37
Kspace | 0.92248 | 1.0782 | 1.2597 | 13.0 | 11.19
Neigh | 1.1669 | 1.1672 | 1.1675 | 0.0 | 12.12
Comm | 0.094674 | 0.098065 | 0.10543 | 1.4 | 1.02
Output | 0.00015521 | 0.00016224 | 0.00018215 | 0.1 | 0.00
Modify | 0.32982 | 0.34654 | 0.35365 | 1.6 | 3.60
Other | | 0.01943 | | | 0.20
Nlocal: 8000 ave 8143 max 7933 min
Histogram: 1 2 0 0 0 0 0 0 0 1
Nghost: 22733.5 ave 22769 max 22693 min
Histogram: 1 0 0 0 0 2 0 0 0 1
Neighs: 3.00703e+06 ave 3.0975e+06 max 2.96493e+06 min
Histogram: 1 2 0 0 0 0 0 0 0 1
Total # of neighbors = 12028107
Ave neighs/atom = 375.878
Ave special neighs/atom = 7.43187
Neighbor list builds = 11
Dangerous builds = 0
Total wall time: 0:00:10
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