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lammps/examples/streitz/log.streitz.ewald.19Feb15.linux.1
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LAMMPS (16 Feb 2015)
# Streitz-Mintmire potential with alpha-alumina
# option to use with Ewald or Wolf sum
# EAM (AlO.eam.alloy) includes 1994 SM and 2004 Zhou versions
# Streitz Mintmire (coul/streitz) does not include 2004 Zhou modifications
# Contributing authors: Ray Shan, Chris Weinberger (Sandia)
units metal
atom_style charge
dimension 3
boundary p p p
read_data data.streitz
orthogonal box = (0 0 0) to (24.7337 28.56 25.9798)
1 by 1 by 1 MPI processor grid
reading atoms ...
2160 atoms
group type1 type 1
864 atoms in group type1
compute charge1 type1 property/atom q
compute q1 type1 reduce ave c_charge1
group type2 type 2
1296 atoms in group type2
compute charge2 type2 property/atom q
compute q2 type2 reduce ave c_charge2
variable qcat equal 2.8
variable qani equal -${qcat}*count(type1)/count(type2)
variable qani equal -2.8*count(type1)/count(type2)
set group type1 charge ${qcat}
set group type1 charge 2.8
864 settings made for charge
set group type2 charge ${qani}
set group type2 charge -1.86666666666667
1296 settings made for charge
variable qsum equal count(type1)*c_q1+count(type2)*c_q2
# Ewald sum for coul/streitz
pair_style hybrid/overlay coul/streitz 12.0 ewald eam/alloy
kspace_style pppm 1e-6
# Wolf sum for coul/streitz
#pair_style hybrid/overlay coul/streitz 12.0 wolf 0.31 eam/alloy
pair_coeff * * coul/streitz AlO.streitz Al O
pair_coeff * * eam/alloy AlO.eam.alloy Al O
Reading potential file AlO.eam.alloy with DATE: 2015-02-19
neighbor 1.0 bin
neigh_modify every 10 delay 0 check yes
timestep 0.0004
thermo_style custom step temp etotal pe evdwl ecoul elong c_q1 c_q2 v_qsum press spcpu
thermo_modify norm yes
thermo 10
velocity all create 300.0 42128
fix 1 all qeq/slater 1 12.0 1.0e-6 100 coul/streitz
fix 2 all nve
run 100
PPPM initialization ...
WARNING: For better accuracy use 'pair_modify table 0' (../kspace.cpp:325)
G vector (1/distance) = 0.312067
grid = 54 60 54
stencil order = 5
estimated absolute RMS force accuracy = 2.14637e-05
estimated relative force accuracy = 1.49057e-06
using double precision FFTs
3d grid and FFT values/proc = 249307 174960
Neighbor list info ...
3 neighbor list requests
update every 10 steps, delay 0 steps, check yes
master list distance cutoff = 13
Memory usage per processor = 68.0137 Mbytes
Step Temp TotEng PotEng E_vdwl E_coul E_long q1 q2 qsum Press S/CPU
0 300 -6.3402648 -6.3790249 -2.7952901 10.304302 -13.888037 2.8665317 -1.9110211 2.7284841e-12 -26072.38 0
10 272.45438 -6.3403051 -6.3755063 -2.790294 10.277076 -13.862288 2.8636996 -1.9091331 -2.2737368e-12 -21774.248 1.0258776
20 219.94332 -6.340243 -6.3686598 -2.7790336 10.278005 -13.867631 2.8638745 -1.9092497 2.2737368e-12 -16694.093 1.0991882
30 179.36166 -6.3401897 -6.3633633 -2.7689124 10.276578 -13.871029 2.8639192 -1.9092795 4.5474735e-13 -12974.446 1.0985568
40 162.6854 -6.3401782 -6.3611972 -2.7652026 10.259213 -13.855207 2.8621763 -1.9081176 2.2737368e-12 -12735.742 1.099401
50 152.76284 -6.340189 -6.359926 -2.7673923 10.217907 -13.810441 2.8575296 -1.9050197 2.7284841e-12 -14532.815 1.1011081
60 138.38078 -6.3402052 -6.3580841 -2.7714511 10.170646 -13.757279 2.8519579 -1.9013052 -7.730705e-12 -15656.516 1.1002124
70 134.95726 -6.3401899 -6.3576264 -2.7740776 10.148683 -13.732232 2.8492767 -1.8995178 3.1832315e-12 -14160.756 1.1022792
80 161.55091 -6.3401297 -6.3610022 -2.7741364 10.171874 -13.75874 2.8520584 -1.9013723 -5.9117156e-12 -9666.7511 1.0962745
90 207.33026 -6.3400313 -6.3668184 -2.7713862 10.230461 -13.825893 2.8591985 -1.9061323 3.1832315e-12 -2531.0201 1.09851
100 233.80643 -6.339937 -6.3701448 -2.7659476 10.293322 -13.897519 2.8668083 -1.9112055 -3.6379788e-12 6120.7834 1.0938448
Loop time of 91.6543 on 1 procs for 100 steps with 2160 atoms
Pair time (%) = 40.669 (44.3721)
Kspce time (%) = 3.11322 (3.3967)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0146234 (0.015955)
Outpt time (%) = 0.000924826 (0.00100904)
Other time (%) = 47.8566 (52.2142)
Nlocal: 2160 ave 2160 max 2160 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 14994 ave 14994 max 14994 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 1.17893e+06 ave 1.17893e+06 max 1.17893e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 2.35786e+06 ave 2.35786e+06 max 2.35786e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 2357856
Ave neighs/atom = 1091.6
Neighbor list builds = 0
Dangerous builds = 0
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