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lammps/examples/streitz/log.5Oct16.streitz.ewald.g++.4
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LAMMPS (5 Oct 2016)
# 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 2 by 2 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 ewald 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
Ewald initialization ...
WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:316)
G vector (1/distance) = 0.310132
estimated absolute RMS force accuracy = 1.9688e-05
estimated relative force accuracy = 1.36725e-06
KSpace vectors: actual max1d max3d = 2541 11 6083
kxmax kymax kzmax = 10 11 10
Neighbor list info ...
3 neighbor list requests
update every 10 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 13
ghost atom cutoff = 13
binsize = 6.5 -> bins = 4 5 4
Memory usage per processor = 32.3255 Mbytes
Step Temp TotEng PotEng E_vdwl E_coul E_long c_q1 c_q2 v_qsum Press S/CPU
0 300 -6.3402658 -6.3790259 -2.7952901 10.218189 -13.801925 2.8665317 -1.9110211 4.5474735e-13 -26072.6 0
10 272.45429 -6.340306 -6.3755071 -2.790294 10.191122 -13.776335 2.8636996 -1.9091331 4.5474735e-13 -21774.214 3.7998441
20 219.94295 -6.3402438 -6.3686605 -2.7790335 10.192018 -13.781645 2.8638746 -1.9092497 -4.5474735e-13 -16694.015 4.0421334
30 179.36109 -6.3401905 -6.363364 -2.7689124 10.190566 -13.785018 2.8639192 -1.9092795 9.094947e-13 -12974.238 4.1358956
40 162.68485 -6.340179 -6.3611979 -2.7652026 10.173296 -13.769291 2.8621763 -1.9081175 -4.5474735e-13 -12735.472 4.1616104
50 152.76249 -6.3401898 -6.3599268 -2.7673924 10.132267 -13.724801 2.8575297 -1.9050198 4.5474735e-13 -14532.583 4.052378
60 138.38062 -6.340206 -6.3580848 -2.7714511 10.085334 -13.671968 2.851958 -1.9013053 4.5474735e-13 -15656.298 4.1601628
70 134.9572 -6.3401907 -6.3576272 -2.7740776 10.063527 -13.647077 2.8492769 -1.8995179 -1.3642421e-12 -14160.655 4.1215986
80 161.55082 -6.3401305 -6.3610029 -2.7741365 10.086553 -13.673419 2.8520585 -1.9013723 0 -9666.5793 4.1226863
90 207.3301 -6.3400321 -6.3668192 -2.7713864 10.144722 -13.740155 2.8591985 -1.9061323 0 -2530.8682 4.1248222
100 233.80619 -6.3399378 -6.3701456 -2.7659477 10.207141 -13.811339 2.8668082 -1.9112055 -4.5474735e-13 6120.8881 4.1438288
Loop time of 24.4873 on 4 procs for 100 steps with 2160 atoms
Performance: 0.141 ns/day, 170.051 hours/ns, 4.084 timesteps/s
99.8% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 10.566 | 10.569 | 10.572 | 0.1 | 43.16
Kspace | 1.2451 | 1.2531 | 1.2593 | 0.5 | 5.12
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.032611 | 0.037556 | 0.042452 | 1.8 | 0.15
Output | 0.00079513 | 0.00084209 | 0.00089383 | 0.1 | 0.00
Modify | 12.626 | 12.626 | 12.626 | 0.0 | 51.56
Other | | 0.001517 | | | 0.01
Nlocal: 540 ave 540 max 540 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 8994 ave 8994 max 8994 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs: 294732 ave 294732 max 294732 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 589464 ave 589464 max 589464 min
Histogram: 4 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
Total wall time: 0:00:24
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