forked from lijiext/lammps
90 lines
3.1 KiB
Groff
90 lines
3.1 KiB
Groff
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LAMMPS (5 Sep 2014)
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# This example demonstrates the use of various fix qeq variants with pair reax/c
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# You can comment in/out various versions below
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#
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# 1) Fix qeq/shielded generates the same results compared to fix qeq/reax when
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# used with pair_style reax/c, provided that the QEq parameters are the same.
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#
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# 2) Fix qeq/point and fix qeq/dynamic generate comparable results provided that
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# the QEq parameters are the same. These two styles can also be used with
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# pair_style reax/c.
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units real
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atom_style charge
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read_data data.CHO
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orthogonal box = (0 0 0) to (25 25 25)
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1 by 2 by 2 MPI processor grid
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reading atoms ...
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105 atoms
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pair_style reax/c NULL checkqeq no
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pair_coeff * * ffield.reax.cho H C O
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neighbor 1 bin
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neigh_modify every 1 delay 0 check yes
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group type1 type 1
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60 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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25 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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group type3 type 3
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20 atoms in group type3
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compute charge3 type3 property/atom q
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compute q3 type3 reduce ave c_charge3
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variable qtot equal count(type1)*c_q1+count(type2)*c_q2+count(type3)*c_q3
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thermo_style custom step pe c_q1 c_q2 c_q3 v_qtot
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thermo 1
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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/reax 1 0.0 10.0 1e-6 param.qeq.reax
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#fix 2 all qeq/shielded 1 10.0 1e-6 400 param.qeq1
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#fix 2 all qeq/point 1 10.0 1e-6 400 param.qeq1
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#fix 2 all qeq/dynamic 1 10.0 1e-3 100 param.qeq1
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timestep 0.25
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run 10
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Memory usage per processor = 11.1055 Mbytes
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Step PotEng q1 q2 q3 qtot
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0 -10226.557 0.095633887 -0.15658751 -0.091167271 -1.110223e-15
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1 -10225.583 0.095556773 -0.15641189 -0.09115546 -4.4408921e-16
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2 -10222.838 0.095491109 -0.15626315 -0.091144385 -1.3322676e-15
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3 -10218.529 0.095435154 -0.15613758 -0.091133492 -4.4408921e-16
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4 -10212.978 0.095388557 -0.15603363 -0.091123632 -1.7763568e-15
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5 -10206.591 0.095347386 -0.15594266 -0.091113837 1.110223e-15
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6 -10199.824 0.095311782 -0.1558644 -0.09110485 -1.110223e-15
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7 -10193.143 0.095275616 -0.15578453 -0.091096188 -4.4408921e-16
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8 -10186.982 0.09524102 -0.15570787 -0.091088227 -1.3322676e-15
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9 -10181.712 0.095199505 -0.15561531 -0.09107938 4.4408921e-16
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10 -10177.608 0.095156459 -0.15551826 -0.091071551 3.9968029e-15
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Loop time of 0.0162442 on 4 procs for 10 steps with 105 atoms
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Pair time (%) = 0.0100933 (62.1349)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0.00139159 (8.56667)
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Outpt time (%) = 0.000339925 (2.09259)
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Other time (%) = 0.00441939 (27.2059)
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Nlocal: 26.25 ave 35 max 15 min
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Histogram: 1 0 0 1 0 0 0 0 0 2
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Nghost: 300 ave 357 max 239 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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Neighs: 1025.25 ave 1468 max 405 min
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Histogram: 1 0 0 0 1 0 0 0 0 2
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Total # of neighbors = 4101
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Ave neighs/atom = 39.0571
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Neighbor list builds = 0
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Dangerous builds = 0
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Please see the log.cite file for references relevant to this simulation
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