94 lines
3.2 KiB
Groff
94 lines
3.2 KiB
Groff
LAMMPS (30 Apr 2015)
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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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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 = 11
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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 0.095633919 -0.15658765 -0.091167194 1.7763568e-15
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1 -10225.799 0.0956503 -0.15662357 -0.09117143 2.8865799e-15
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2 -10223.656 0.095669684 -0.15666698 -0.091175327 1.110223e-15
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3 -10220.276 0.095691296 -0.15671615 -0.091178696 0
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4 -10215.894 0.09571384 -0.15676787 -0.091181678 8.8817842e-16
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5 -10210.804 0.095734178 -0.15681468 -0.09118418 1.3322676e-15
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6 -10205.342 0.095751126 -0.15685409 -0.091185769 4.4408921e-16
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7 -10199.848 0.095762403 -0.15688037 -0.091186751 0
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8 -10194.646 0.095766449 -0.15689014 -0.091186673 -4.4408921e-16
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9 -10190.016 0.095761078 -0.15687818 -0.09118551 -4.4408921e-16
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10 -10186.168 0.095747223 -0.15684634 -0.091183742 0
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Loop time of 0.0218442 on 4 procs for 10 steps with 105 atoms
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Pair time (%) = 0.0141552 (64.8007)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0.001894 (8.67048)
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Outpt time (%) = 0.000422478 (1.93405)
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Other time (%) = 0.00537252 (24.5947)
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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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