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lammps/examples/qeq/log.qeq.reaxc.8Sep14.linux.1
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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 1 by 1 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 = 15.3036 Mbytes
Step PotEng q1 q2 q3 qtot
0 -10226.557 0.095633908 -0.15658752 -0.091167326 3.1086245e-15
1 -10225.583 0.095556852 -0.15641218 -0.091155329 -3.5527137e-15
2 -10222.838 0.095491107 -0.15626315 -0.091144387 4.6629367e-15
3 -10218.529 0.095435139 -0.15613752 -0.091133515 4.8849813e-15
4 -10212.978 0.095388552 -0.15603364 -0.091123602 -1.110223e-15
5 -10206.591 0.095347264 -0.15594222 -0.091114022 -4.8849813e-15
6 -10199.824 0.095311447 -0.15586364 -0.091104787 2.6645353e-15
7 -10193.143 0.095275939 -0.15578522 -0.091096298 -8.8817842e-16
8 -10186.982 0.095240774 -0.15570734 -0.091088152 3.1086245e-15
9 -10181.712 0.095199169 -0.15561444 -0.091079454 0
10 -10177.608 0.09515654 -0.15551833 -0.091071711 -3.1086245e-15
Loop time of 0.028862 on 1 procs for 10 steps with 105 atoms
Pair time (%) = 0.023474 (81.3318)
Neigh time (%) = 0 (0)
Comm time (%) = 4.72069e-05 (0.163561)
Outpt time (%) = 0.000179768 (0.622852)
Other time (%) = 0.00516105 (17.8818)
Nlocal: 105 ave 105 max 105 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 512 ave 512 max 512 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 3417 ave 3417 max 3417 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 3417
Ave neighs/atom = 32.5429
Neighbor list builds = 0
Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
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