forked from lijiext/lammps
Added boxrel example and simplified latte.in
This commit is contained in:
Christian F. A. Negre
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03a7d1cd5d
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LAMMPS Description
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32 atoms
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1 atom types
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0.0000000000000000 10.000000000000000 xlo xhi
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0.0000000000000000 8.0000000000000000 ylo yhi
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0.0000000000000000 20.000000000000000 zlo zhi
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4.8985871965894128E-016 1.2246467991473533E-015 1.2246467991473533E-015 xy xz yz
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Masses
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1 12.010000000000000
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Atoms
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1 1 1 0.0 4.93100 4.25000 0.00500
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2 1 1 0.0 8.62100 2.12100 0.14000
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3 1 1 0.0 3.70700 2.12600 0.14700
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4 1 1 0.0 7.38200 4.25400 0.07800
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5 1 1 0.0 2.47900 4.25400 0.08000
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6 1 1 0.0 6.15800 6.37400 -0.01000
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7 1 1 0.0 1.23700 6.38300 0.06600
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8 1 1 0.0 1.24000 2.12100 0.14600
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9 1 1 0.0 6.15500 2.12600 0.12900
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10 1 1 0.0 0.00700 4.25200 0.12200
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11 1 1 0.0 8.62100 6.38500 0.04100
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12 1 1 0.0 3.70000 6.37400 -0.01000
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13 1 1 0.0 0.00600 1.41600 0.13000
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14 1 1 0.0 4.93000 1.40800 0.14700
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15 1 1 0.0 8.61800 3.54600 0.11500
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16 1 1 0.0 3.70800 3.55300 0.08400
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17 1 1 0.0 7.39400 5.68000 0.03500
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18 1 1 0.0 2.46500 5.68000 0.03500
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19 1 1 0.0 6.16000 7.80500 0.02700
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20 1 1 0.0 1.23800 7.81100 0.06000
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21 1 1 0.0 2.47300 1.41800 0.16100
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22 1 1 0.0 7.38900 1.41700 0.14800
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23 1 1 0.0 1.24200 3.54700 0.12600
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24 1 1 0.0 6.15300 3.55300 0.07400
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25 1 1 0.0 0.00700 5.67800 0.09700
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26 1 1 0.0 4.93100 5.66800 -0.03100
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27 1 1 0.0 8.62000 7.81300 0.03900
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28 1 1 0.0 3.70100 7.80200 0.03700
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29 1 1 0.0 0.00700 -0.01000 0.08900
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30 1 1 0.0 4.93100 -0.01500 0.16100
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31 1 1 0.0 2.47300 -0.01200 0.14400
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32 1 1 0.0 7.38900 -0.01300 0.14800
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# Simple water model with LATTE
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units metal
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atom_style full
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atom_modify sort 0 0.0 # turn off sorting of the coordinates
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read_data data.graphene.boxrel
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# replicate system if requested
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variable x index 1
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variable y index 1
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variable z index 1
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variable nrep equal v_x*v_y*v_z
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if "${nrep} > 1" then "replicate $x $y $z"
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# initialize system
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velocity all create 0.0 87287 loop geom
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pair_style zero 1.0
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pair_coeff * *
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neighbor 1.0 bin
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neigh_modify every 1 delay 0 check yes
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timestep 0.00025
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fix 1 all box/relax iso 0.0 vmax 0.001
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fix 2 all latte NULL
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fix_modify 2 energy yes
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thermo_style custom etotal
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# minimization
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thermo 1
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fix 3 all print 1 "Total Energy ="
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min_style cg
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min_modify dmax 0.1
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min_modify line quadratic
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minimize 1.0e-4 1.0e-4 10000 10000
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@ -9,9 +9,8 @@ LATTE INPUT FILE
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#General controls
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#General controls
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CONTROL{
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CONTROL{
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xControl= 1
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XCONTROL= 1
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BASISTYPE= NONORTHO
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BASISTYPE= NONORTHO
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COORDSFILE= "./coords.dat"
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PARAMPATH= "./TBparam"
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PARAMPATH= "./TBparam"
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KBT= 0.0
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KBT= 0.0
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ENTROPYKIND= 1
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ENTROPYKIND= 1
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@ -33,8 +32,3 @@ CONTROL{
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KON= 0
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KON= 0
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}
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}
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#Controls for QMD (if using lammps MAXITER must be set to -1)
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MDCONTROL{
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MAXITER= -1
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}
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