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lammps/examples/qeq/log.qeq.buck.8Sep14.linux.1
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LAMMPS (5 Sep 2014)
# 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
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
400 atoms in group type1
compute charge1 type1 property/atom q
compute q1 type1 reduce ave c_charge1
group type2 type 2
800 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
thermo 1
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-2 100 param.qeq2
run 10
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 = 1696 10 4630
kxmax kymax kzmax = 9 9 10
Memory usage per processor = 11.8158 Mbytes
Step PotEng q1 q2 qtot
0 -15435.276 0.85155361 -0.4257768 1.9326762e-12
1 -15435.28 0.85155361 -0.4257768 1.9326762e-12
2 -15435.356 0.85155361 -0.4257768 1.9326762e-12
3 -15435.5 0.85155361 -0.4257768 1.9326762e-12
4 -15435.714 0.85155361 -0.4257768 1.9326762e-12
5 -15437.489 0.85191124 -0.42595562 1.4210855e-12
6 -15439.474 0.8523022 -0.4261511 1.1937118e-12
7 -15444.065 0.85330143 -0.42665072 1.5347723e-12
8 -15445.582 0.85354575 -0.42677288 1.4210855e-12
9 -15447.225 0.8538033 -0.42690165 1.6484591e-12
10 -15450.727 0.85448844 -0.42724422 1.6484591e-12
Loop time of 0.551397 on 1 procs for 10 steps with 1200 atoms
Pair time (%) = 0.190656 (34.5769)
Kspce time (%) = 0.293027 (53.1427)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000636339 (0.115405)
Outpt time (%) = 0.000331879 (0.0601887)
Other time (%) = 0.0667453 (12.1048)
Nlocal: 1200 ave 1200 max 1200 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 8100 ave 8100 max 8100 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 367600 ave 367600 max 367600 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 367600
Ave neighs/atom = 306.333
Neighbor list builds = 0
Dangerous builds = 0
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