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lammps/examples/qeq/log.15Feb16.qeq.reaxc.g++.4
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LAMMPS (15 Feb 2016)
# 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
Reading potential file ffield.reax.cho with DATE: 2011-02-18
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
Neighbor list info ...
2 neighbor list requests
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 11
ghost atom cutoff = 11
binsize = 5.5 -> bins = 5 5 5
Memory usage per processor = 11.1055 Mbytes
Step PotEng q1 q2 q3 qtot
0 -10226.557 0.095633919 -0.15658765 -0.091167194 1.7763568e-15
1 -10225.799 0.0956503 -0.15662357 -0.09117143 2.8865799e-15
2 -10223.656 0.095669684 -0.15666698 -0.091175327 1.110223e-15
3 -10220.276 0.095691296 -0.15671615 -0.091178696 0
4 -10215.894 0.09571384 -0.15676787 -0.091181678 8.8817842e-16
5 -10210.804 0.095734178 -0.15681468 -0.09118418 1.3322676e-15
6 -10205.342 0.095751126 -0.15685409 -0.091185769 4.4408921e-16
7 -10199.848 0.095762403 -0.15688037 -0.091186751 0
8 -10194.646 0.095766449 -0.15689014 -0.091186673 -4.4408921e-16
9 -10190.016 0.095761078 -0.15687818 -0.09118551 -4.4408921e-16
10 -10186.168 0.095747223 -0.15684634 -0.091183742 0
Loop time of 0.0712105 on 4 procs for 10 steps with 105 atoms
Performance: 3.033 ns/day, 7.912 hours/ns, 140.429 timesteps/s
72.0% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.014191 | 0.015309 | 0.016687 | 0.7 | 21.50
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.0013485 | 0.010136 | 0.018539 | 7.8 | 14.23
Output | 0.0023825 | 0.002628 | 0.0029249 | 0.4 | 3.69
Modify | 0.035412 | 0.042747 | 0.050082 | 3.5 | 60.03
Other | | 0.0003899 | | | 0.55
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
Total wall time: 0:00:00
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