Homec4science
Diffusion lammps (master) Browse

lammps/examples/streitz/log.5Oct16.streitz.wolf.g++.4
3214d639aa2emaster

Last Change
Raw File

log.5Oct16.streitz.wolf.g++.4
View Options

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
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 = 13.9811 Mbytes
Step Temp TotEng PotEng E_vdwl E_coul E_long c_q1 c_q2 v_qsum Press S/CPU
0 300 -6.3403863 -6.3791464 -2.7952901 -3.5838563 0 2.8665317 -1.9110211 4.5474735e-13 -25874.956 0
10 272.66671 -6.3403993 -6.375628 -2.7902909 -3.5853371 0 2.8636914 -1.9091276 -1.3642421e-12 -21564.555 3.1498495
20 220.54623 -6.3402616 -6.3687562 -2.7790072 -3.589749 0 2.863852 -1.9092346 -1.3642421e-12 -16449.483 3.2884449
30 180.22123 -6.3401053 -6.36339 -2.768798 -3.5945919 0 2.8639472 -1.9092981 1.3642421e-12 -12688.521 3.3407498
40 163.64074 -6.3399908 -6.3611332 -2.7648763 -3.5962569 0 2.8623043 -1.9082029 -9.094947e-13 -12334.216 3.2513632
50 153.73807 -6.3399173 -6.3597803 -2.7667004 -3.5930799 0 2.8578231 -1.9052154 4.5474735e-13 -13908.735 3.2545821
60 139.12639 -6.3398818 -6.357857 -2.7702921 -3.5875649 0 2.8524119 -1.901608 0 -14717.582 3.3020584
70 134.93296 -6.3398533 -6.3572867 -2.7724725 -3.5848142 0 2.849924 -1.8999493 -4.5474735e-13 -12982.152 3.3300311
80 160.3429 -6.3398152 -6.3605315 -2.7722306 -3.5883009 0 2.8528608 -1.9019072 -4.5474735e-13 -8388.9691 3.3716067
90 205.15418 -6.3397713 -6.3662773 -2.7693832 -3.596894 0 2.8599384 -1.9066256 -1.3642421e-12 -1208.0315 3.2650044
100 231.50843 -6.339741 -6.369652 -2.7640167 -3.6056353 0 2.8675276 -1.9116851 0 7331.4547 3.2807764
Loop time of 30.4655 on 4 procs for 100 steps with 2160 atoms
Performance: 0.113 ns/day, 211.566 hours/ns, 3.282 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 | 17.774 | 17.778 | 17.783 | 0.1 | 58.35
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.033262 | 0.037797 | 0.041712 | 1.9 | 0.12
Output | 0.0010474 | 0.0010778 | 0.0011182 | 0.1 | 0.00
Modify | 12.647 | 12.647 | 12.647 | 0.0 | 41.51
Other | | 0.001517 | | | 0.00
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: 0:00:30
c4science · Help