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lammps/examples/USER/tally/log.21Aug15.pe.1
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LAMMPS (21 Aug 2015-ICMS)
using 1 OpenMP thread(s) per MPI task
units real
atom_style full
read_data data.spce
orthogonal box = (0.02645 0.02645 0.02641) to (35.5328 35.5328 35.4736)
1 by 1 by 1 MPI processor grid
reading atoms ...
4500 atoms
scanning bonds ...
2 = max bonds/atom
scanning angles ...
1 = max angles/atom
reading bonds ...
3000 bonds
reading angles ...
1500 angles
2 = max # of 1-2 neighbors
1 = max # of 1-3 neighbors
1 = max # of 1-4 neighbors
2 = max # of special neighbors
pair_style lj/cut/coul/long 12.0 12.0
kspace_style pppm 1.0e-4
pair_coeff 1 1 0.15535 3.166
pair_coeff * 2 0.0000 0.0000
bond_style harmonic
angle_style harmonic
dihedral_style none
improper_style none
bond_coeff 1 1000.00 1.000
angle_coeff 1 100.0 109.47
special_bonds lj/coul 0.0 0.0 1.0
2 = max # of 1-2 neighbors
1 = max # of 1-3 neighbors
2 = max # of special neighbors
neighbor 2.0 bin
fix 1 all shake 0.0001 20 0 b 1 a 1
0 = # of size 2 clusters
0 = # of size 3 clusters
0 = # of size 4 clusters
1500 = # of frozen angles
fix 2 all nvt temp 300.0 300.0 100.0
group oxy type 1
1500 atoms in group oxy
group hyd type 2
3000 atoms in group hyd
# the following section shows equivalences between using the pe/tally compute and other computes and thermo keywords
# compute pairwise energy between all oxygen and all hydrogen
compute epa oxy group/group hyd pair yes kspace no boundary no
# tally pairwise energy between all oygen and all hydrogen
compute c1 oxy pe/tally hyd
# tally pairwise energy beween all atoms to compare with globals
compute c2 all pe/tally all
# collect per atom energies
compute c3 all pe/atom pair
# reduce over the first group only the per-atom data is storing VDW and Coulomb separately...
compute oxy oxy reduce sum c_c1[1] c_c1[2]
compute red all reduce sum c_c2[1] c_c2[2] c_c3
# ... thus to get the same as compute group/group, we need to add the two
# ... and multiply by 2.0 since compute group/group sums the pair energy, while we collect only for the first group.
variable epa equal 2.0*(c_oxy[1]+c_oxy[2])
# compute equivalent values to globals
variable vdwl equal c_red[1]
variable coul equal c_red[2]
variable pe equal c_red[3]
variable pair equal v_vdwl+v_coul
variable eref equal epair-elong
velocity all create 300 432567 dist uniform
timestep 2.0
# c_epa and v_epa, evdwl and v_vdwl, ecoul and v_coul, and the last 4 columns each should have identical value
thermo_style custom step c_epa v_epa evdwl v_vdwl ecoul v_coul v_eref v_pe c_c2 v_pair
thermo 10
run 50
PPPM initialization ...
G vector (1/distance) = 0.218482
grid = 15 15 15
stencil order = 5
estimated absolute RMS force accuracy = 0.0319435
estimated relative force accuracy = 9.61968e-05
using double precision FFTs
3d grid and FFT values/proc = 8000 3375
WARNING: Compute pe/tally only called from pair style (../compute_pe_tally.cpp:75)
WARNING: Compute pe/tally only called from pair style (../compute_pe_tally.cpp:75)
Neighbor list info ...
2 neighbor list requests
update every 1 steps, delay 10 steps, check yes
master list distance cutoff = 14
ghost atom cutoff = 14
binsize = 7 -> bins = 6 6 6
Memory usage per processor = 17.381 Mbytes
Step epa epa E_vdwl vdwl E_coul coul eref pe c2 pair
0 -516632.19 -516632.19 3169.9382 3169.9382 46213.889 46213.889 49383.827 49383.827 49383.827 49383.827
10 -517027.36 -517027.36 3099.1322 3099.1322 45891.84 45891.84 48990.972 48990.972 48990.972 48990.972
20 -516828.06 -516828.06 3101.4321 3101.4321 45884.14 45884.14 48985.572 48985.572 48985.572 48985.572
30 -517032.1 -517032.1 3198.5939 3198.5939 45793.571 45793.571 48992.165 48992.165 48992.165 48992.165
40 -517095.56 -517095.56 3244.0797 3244.0797 45715.265 45715.265 48959.345 48959.345 48959.345 48959.345
50 -517273.54 -517273.54 3274.9142 3274.9142 45665.997 45665.997 48940.911 48940.911 48940.911 48940.911
Loop time of 4.31105 on 1 procs for 50 steps with 4500 atoms
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads
Performance: 2.004 ns/day 11.975 hours/ns 11.598 timesteps/s
MPI task timings breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 3.5071 | 3.5071 | 3.5071 | 0.0 | 81.35
Bond | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.01
Kspace | 0.19991 | 0.19991 | 0.19991 | 0.0 | 4.64
Neigh | 0.31459 | 0.31459 | 0.31459 | 0.0 | 7.30
Comm | 0.010338 | 0.010338 | 0.010338 | 0.0 | 0.24
Output | 0.24722 | 0.24722 | 0.24722 | 0.0 | 5.73
Modify | 0.029466 | 0.029466 | 0.029466 | 0.0 | 0.68
Other | | 0.002182 | | | 0.05
Nlocal: 4500 ave 4500 max 4500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 21131 ave 21131 max 21131 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 2.60198e+06 ave 2.60198e+06 max 2.60198e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 2601984
Ave neighs/atom = 578.219
Ave special neighs/atom = 2
Neighbor list builds = 4
Dangerous builds = 1
Total wall time: 0:00:04
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