forked from lijiext/lammps
107 lines
4.0 KiB
Groff
107 lines
4.0 KiB
Groff
|
LAMMPS (5 Oct 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 2 by 2 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 2 by 2 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 ...
|
||
|
|
WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:316)
|
||
|
|
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 = 46.867 Mbytes
|
||
|
|
Step PotEng c_q1 c_q2 v_qtot S/CPU
|
||
|
|
0 -27457.215 0.85227886 -0.42613943 2.1373125e-11 0
|
||
|
|
10 -27626.057 0.85486228 -0.42743114 3.0468073e-11 2.561772
|
||
|
|
20 -27975.085 0.85968531 -0.42984266 9.777068e-11 2.1470405
|
||
|
|
30 -28552.627 0.86755661 -0.4337783 1.2823875e-10 2.0585052
|
||
|
|
40 -29133.643 0.87426387 -0.43713193 1.5506885e-10 2.0319632
|
||
|
|
50 -29697.01 0.8794039 -0.43970195 2.1873348e-10 2.0350244
|
||
|
|
60 -30342 0.88478594 -0.44239297 1.891749e-10 2.0793976
|
||
|
|
70 -31081.139 0.89069733 -0.44534866 1.4688339e-10 2.1759002
|
||
|
|
80 -31792.732 0.89506635 -0.44753317 1.4142643e-10 2.3320978
|
||
|
|
90 -32424.752 0.89714841 -0.44857421 9.9134922e-11 2.2673305
|
||
|
|
100 -32998.353 0.89755721 -0.44877861 1.5097612e-10 2.3389389
|
||
|
|
Loop time of 45.6331 on 4 procs for 100 steps with 9600 atoms
|
||
|
|
|
||
|
|
Performance: 0.019 ns/day, 1267.586 hours/ns, 2.191 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 | 3.8297 | 3.8983 | 3.938 | 2.1 | 8.54
|
||
|
|
Kspace | 24.434 | 24.579 | 24.78 | 2.9 | 53.86
|
||
|
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Comm | 0.078239 | 0.31795 | 0.53069 | 30.8 | 0.70
|
||
|
|
Output | 0.00097322 | 0.0010365 | 0.0011294 | 0.2 | 0.00
|
||
|
|
Modify | 16.831 | 16.832 | 16.832 | 0.0 | 36.88
|
||
|
|
Other | | 0.005259 | | | 0.01
|
||
|
|
|
||
|
|
Nlocal: 2400 ave 2400 max 2400 min
|
||
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||
|
|
Nghost: 11550 ave 11550 max 11550 min
|
||
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||
|
|
Neighs: 735200 ave 740758 max 729642 min
|
||
|
|
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||
|
|
|
||
|
|
Total # of neighbors = 2940800
|
||
|
|
Ave neighs/atom = 306.333
|
||
|
|
Neighbor list builds = 0
|
||
|
|
Dangerous builds = 0
|
||
|
|
Total wall time: 0:00:46
|