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lammps/examples/streitz/log.15May15.streitz.wolf.g++.1
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LAMMPS (30 Apr 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 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
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 = 42.889 Mbytes
Step Temp TotEng PotEng E_vdwl E_coul E_long q1 q2 qsum Press S/CPU
0 300 -6.3403863 -6.3791464 -2.7952901 -3.5838563 0 2.8665317 -1.9110211 2.7284841e-12 -25874.942 0
10 272.66671 -6.3403993 -6.375628 -2.7902909 -3.5853371 0 2.8636914 -1.9091276 -5.9117156e-12 -21564.556 0.79014232
20 220.54622 -6.3402616 -6.3687562 -2.7790072 -3.589749 0 2.863852 -1.9092346 -2.7284841e-12 -16449.483 0.84057877
30 180.22122 -6.3401053 -6.36339 -2.768798 -3.5945919 0 2.8639472 -1.9092981 -4.0927262e-12 -12688.515 0.84274547
40 163.64074 -6.3399908 -6.3611332 -2.7648763 -3.5962569 0 2.8623043 -1.9082029 5.9117156e-12 -12334.208 0.84878532
50 153.73808 -6.3399173 -6.3597803 -2.7667004 -3.5930799 0 2.8578231 -1.9052154 -1.3642421e-12 -13908.747 0.85943981
60 139.1264 -6.3398818 -6.357857 -2.7702921 -3.5875649 0 2.8524119 -1.9016079 -2.7284841e-12 -14717.564 0.85509172
70 134.93296 -6.3398533 -6.3572867 -2.7724725 -3.5848142 0 2.849924 -1.8999493 4.5474735e-13 -12982.145 0.86774431
80 160.3429 -6.3398152 -6.3605315 -2.7722306 -3.5883009 0 2.8528608 -1.9019072 9.094947e-13 -8388.9494 0.86931953
90 205.15419 -6.3397713 -6.3662773 -2.7693832 -3.596894 0 2.8599384 -1.9066256 -9.094947e-13 -1208.0269 0.86601389
100 231.50843 -6.339741 -6.369652 -2.7640167 -3.6056353 0 2.8675277 -1.9116851 -1.8189894e-12 7331.3742 0.86512974
Loop time of 117.664 on 1 procs for 100 steps with 2160 atoms
Pair time (%) = 69.2619 (58.8643)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0104871 (0.00891276)
Outpt time (%) = 0.00073719 (0.000626523)
Other time (%) = 48.3906 (41.1262)
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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