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lammps/examples/qeq/log.15Feb16.qeq.buck.g++.1
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LAMMPS (15 Feb 2016)
# This example demonstrates the use of various fix qeq variants with
# that defines and uses charges, in this case pair_style buck/coul/long
units metal
atom_style charge
read_data data.aC
orthogonal box = (0 0 0) to (25.1583 25.1583 28.0203)
1 by 1 by 1 MPI processor grid
reading atoms ...
1200 atoms
replicate 2 2 2
orthogonal box = (0 0 0) to (50.3166 50.3166 56.0405)
1 by 1 by 1 MPI processor grid
9600 atoms
pair_style buck/coul/long 12.0
pair_coeff 2 2 1388.77 .3623188 175.0
pair_coeff 1 2 18003 .2052124 133.5381
pair_coeff 1 1 0 .1 0
kspace_style ewald 1e-6
neighbor 1.0 bin
neigh_modify delay 0 every 1 check yes
group type1 type 1
3200 atoms in group type1
compute charge1 type1 property/atom q
compute q1 type1 reduce ave c_charge1
group type2 type 2
6400 atoms in group type2
compute charge2 type2 property/atom q
compute q2 type2 reduce ave c_charge2
variable qtot equal count(type1)*c_q1+count(type2)*c_q2
thermo_style custom step pe c_q1 c_q2 v_qtot spcpu
thermo 10
timestep 0.0001
velocity all create 300.0 1281937
fix 1 all nve
#fix 2 all qeq/point 1 10 1.0e-6 100 param.qeq2
#fix 2 all qeq/shielded 1 10 1.0e-6 100 param.qeq2
#fix 2 all qeq/slater 1 10 1.0e-6 100 param.qeq2
#fix 2 all qeq/dynamic 1 10 1.0e-4 100 param.qeq2
fix 2 all qeq/fire 1 10 1.0e-4 100 param.qeq2
run 100
Ewald initialization ...
G vector (1/distance) = 0.305064
estimated absolute RMS force accuracy = 2.07629e-05
estimated relative force accuracy = 1.44191e-06
KSpace vectors: actual max1d max3d = 13556 20 34460
kxmax kymax kzmax = 18 18 20
Neighbor list info ...
2 neighbor list requests
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 13
ghost atom cutoff = 13
binsize = 6.5 -> bins = 8 8 9
Memory usage per processor = 70.3977 Mbytes
Step PotEng q1 q2 qtot S/CPU
0 -27457.219 0.85227886 -0.42613943 -2.1827873e-10 0
10 -27626.057 0.85486228 -0.42743114 -2.14186e-10 0.65299981
20 -27975.085 0.85968531 -0.42984266 -9.5496944e-11 0.55284542
30 -28552.628 0.86755661 -0.4337783 -2.7284841e-11 0.52549773
40 -29133.643 0.87426387 -0.43713193 -1.8098945e-10 0.52418671
50 -29697.011 0.8794039 -0.43970195 -7.4578566e-11 0.51636783
60 -30342.001 0.88478594 -0.44239297 -1.200533e-10 0.52492361
70 -31081.138 0.8906973 -0.44534865 5.7752914e-11 0.56248275
80 -31792.732 0.89506635 -0.44753317 2.2782842e-10 0.59687627
90 -32424.749 0.89714841 -0.44857421 2.3510438e-10 0.58629238
100 -32998.353 0.89755721 -0.44877861 1.5006663e-11 0.60415017
Loop time of 178.066 on 1 procs for 100 steps with 9600 atoms
Performance: 0.005 ns/day, 4946.280 hours/ns, 0.562 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 15.335 | 15.335 | 15.335 | 0.0 | 8.61
Kspace | 96.45 | 96.45 | 96.45 | 0.0 | 54.17
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.022512 | 0.022512 | 0.022512 | 0.0 | 0.01
Output | 0.0019941 | 0.0019941 | 0.0019941 | 0.0 | 0.00
Modify | 66.247 | 66.247 | 66.247 | 0.0 | 37.20
Other | | 0.01012 | | | 0.01
Nlocal: 9600 ave 9600 max 9600 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 22125 ave 22125 max 22125 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 2.9408e+06 ave 2.9408e+06 max 2.9408e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 2940800
Ave neighs/atom = 306.333
Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:03:02
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