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lammps/examples/qeq/log.qeq.reaxc.8Sep14.linux.4
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LAMMPS (5 Sep 2014)
# This example demonstrates the use of various fix qeq variants with pair reax/c
# You can comment in/out various versions below
#
# 1) Fix qeq/shielded generates the same results compared to fix qeq/reax when
# used with pair_style reax/c, provided that the QEq parameters are the same.
#
# 2) Fix qeq/point and fix qeq/dynamic generate comparable results provided that
# the QEq parameters are the same. These two styles can also be used with
# pair_style reax/c.
units real
atom_style charge
read_data data.CHO
orthogonal box = (0 0 0) to (25 25 25)
1 by 2 by 2 MPI processor grid
reading atoms ...
105 atoms
pair_style reax/c NULL checkqeq no
pair_coeff * * ffield.reax.cho H C O
neighbor 1 bin
neigh_modify every 1 delay 0 check yes
group type1 type 1
60 atoms in group type1
compute charge1 type1 property/atom q
compute q1 type1 reduce ave c_charge1
group type2 type 2
25 atoms in group type2
compute charge2 type2 property/atom q
compute q2 type2 reduce ave c_charge2
group type3 type 3
20 atoms in group type3
compute charge3 type3 property/atom q
compute q3 type3 reduce ave c_charge3
variable qtot equal count(type1)*c_q1+count(type2)*c_q2+count(type3)*c_q3
thermo_style custom step pe c_q1 c_q2 c_q3 v_qtot
thermo 1
velocity all create 300.0 1281937
fix 1 all nve
fix 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq.reax
#fix 2 all qeq/shielded 1 10.0 1e-6 400 param.qeq1
#fix 2 all qeq/point 1 10.0 1e-6 400 param.qeq1
#fix 2 all qeq/dynamic 1 10.0 1e-3 100 param.qeq1
timestep 0.25
run 10
Memory usage per processor = 11.1055 Mbytes
Step PotEng q1 q2 q3 qtot
0 -10226.557 0.095633887 -0.15658751 -0.091167271 -1.110223e-15
1 -10225.583 0.095556773 -0.15641189 -0.09115546 -4.4408921e-16
2 -10222.838 0.095491109 -0.15626315 -0.091144385 -1.3322676e-15
3 -10218.529 0.095435154 -0.15613758 -0.091133492 -4.4408921e-16
4 -10212.978 0.095388557 -0.15603363 -0.091123632 -1.7763568e-15
5 -10206.591 0.095347386 -0.15594266 -0.091113837 1.110223e-15
6 -10199.824 0.095311782 -0.1558644 -0.09110485 -1.110223e-15
7 -10193.143 0.095275616 -0.15578453 -0.091096188 -4.4408921e-16
8 -10186.982 0.09524102 -0.15570787 -0.091088227 -1.3322676e-15
9 -10181.712 0.095199505 -0.15561531 -0.09107938 4.4408921e-16
10 -10177.608 0.095156459 -0.15551826 -0.091071551 3.9968029e-15
Loop time of 0.0162442 on 4 procs for 10 steps with 105 atoms
Pair time (%) = 0.0100933 (62.1349)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00139159 (8.56667)
Outpt time (%) = 0.000339925 (2.09259)
Other time (%) = 0.00441939 (27.2059)
Nlocal: 26.25 ave 35 max 15 min
Histogram: 1 0 0 1 0 0 0 0 0 2
Nghost: 300 ave 357 max 239 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Neighs: 1025.25 ave 1468 max 405 min
Histogram: 1 0 0 0 1 0 0 0 0 2
Total # of neighbors = 4101
Ave neighs/atom = 39.0571
Neighbor list builds = 0
Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
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