forked from lijiext/lammps
90 lines
3.0 KiB
Groff
90 lines
3.0 KiB
Groff
LAMMPS (30 Apr 2015)
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# This example demonstrates the use of various fix qeq variants with
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# that defines and uses charges, in this case pair_style buck/coul/long
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units metal
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atom_style charge
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read_data data.aC
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orthogonal box = (0 0 0) to (25.1583 25.1583 28.0203)
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1 by 1 by 1 MPI processor grid
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reading atoms ...
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1200 atoms
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pair_style buck/coul/long 12.0
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pair_coeff 2 2 1388.77 .3623188 175.0
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pair_coeff 1 2 18003 .2052124 133.5381
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pair_coeff 1 1 0 .1 0
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kspace_style ewald 1e-6
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neighbor 1.0 bin
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neigh_modify delay 0 every 1 check yes
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group type1 type 1
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400 atoms in group type1
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compute charge1 type1 property/atom q
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compute q1 type1 reduce ave c_charge1
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group type2 type 2
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800 atoms in group type2
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compute charge2 type2 property/atom q
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compute q2 type2 reduce ave c_charge2
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variable qtot equal count(type1)*c_q1+count(type2)*c_q2
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thermo_style custom step pe c_q1 c_q2 v_qtot
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thermo 1
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timestep 0.0001
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velocity all create 300.0 1281937
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fix 1 all nve
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#fix 2 all qeq/point 1 10 1.0e-6 100 param.qeq2
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#fix 2 all qeq/shielded 1 10 1.0e-6 100 param.qeq2
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#fix 2 all qeq/slater 1 10 1.0e-6 100 param.qeq2
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fix 2 all qeq/dynamic 1 10 1.0e-2 100 param.qeq2
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run 10
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Ewald initialization ...
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G vector (1/distance) = 0.305064
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estimated absolute RMS force accuracy = 2.07629e-05
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estimated relative force accuracy = 1.44191e-06
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KSpace vectors: actual max1d max3d = 1696 10 4630
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kxmax kymax kzmax = 9 9 10
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Neighbor list info ...
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2 neighbor list requests
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update every 1 steps, delay 0 steps, check yes
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master list distance cutoff = 13
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Memory usage per processor = 11.5639 Mbytes
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Step PotEng q1 q2 qtot
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0 -3427.2912 0.85155361 -0.4257768 1.9326762e-12
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1 -3427.2952 0.85155361 -0.4257768 1.9326762e-12
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2 -3427.3702 0.85155361 -0.4257768 1.9326762e-12
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3 -3427.5147 0.85155361 -0.4257768 1.9326762e-12
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4 -3427.7293 0.85155361 -0.4257768 1.9326762e-12
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5 -3428.0139 0.85155361 -0.4257768 1.9326762e-12
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6 -3437.0197 0.85284334 -0.42642167 1.080025e-12
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7 -3439.6557 0.85317232 -0.42658616 1.1368684e-12
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8 -3442.0863 0.85345972 -0.42672986 7.9580786e-13
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9 -3446.9116 0.85409203 -0.42704601 1.3642421e-12
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10 -3447.5546 0.85409203 -0.42704601 1.3642421e-12
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Loop time of 0.45708 on 1 procs for 10 steps with 1200 atoms
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Pair time (%) = 0.221585 (48.4783)
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Kspce time (%) = 0.175467 (38.3887)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0.000458956 (0.10041)
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Outpt time (%) = 0.000310183 (0.0678618)
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Other time (%) = 0.0592589 (12.9647)
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Nlocal: 1200 ave 1200 max 1200 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 8100 ave 8100 max 8100 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 367600 ave 367600 max 367600 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 367600
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Ave neighs/atom = 306.333
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Neighbor list builds = 0
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Dangerous builds = 0
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