forked from lijiext/lammps
136 lines
5.9 KiB
Groff
136 lines
5.9 KiB
Groff
|
LAMMPS (27 Nov 2018)
|
||
|
|
using 1 OpenMP thread(s) per MPI task
|
||
|
|
# 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
|
||
|
|
Ewald initialization ...
|
||
|
|
using 12-bit tables for long-range coulomb (src/kspace.cpp:321)
|
||
|
|
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 ...
|
||
|
|
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
|
||
|
|
3 neighbor lists, perpetual/occasional/extra = 3 0 0
|
||
|
|
(1) pair coul/streitz, perpetual
|
||
|
|
attributes: full, newton on
|
||
|
|
pair build: full/bin/atomonly
|
||
|
|
stencil: full/bin/3d
|
||
|
|
bin: standard
|
||
|
|
(2) pair eam/alloy, perpetual, half/full from (1)
|
||
|
|
attributes: half, newton on
|
||
|
|
pair build: halffull/newton
|
||
|
|
stencil: none
|
||
|
|
bin: none
|
||
|
|
(3) fix qeq/slater, perpetual, copy from (1)
|
||
|
|
attributes: full, newton on
|
||
|
|
pair build: copy
|
||
|
|
stencil: none
|
||
|
|
bin: none
|
||
|
|
Per MPI rank memory allocation (min/avg/max) = 102.8 | 102.8 | 102.8 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 -13.801924 2.8665317 -1.9110211 -2.7284841e-12 -26072.585 0
|
||
|
|
10 272.45428 -6.340306 -6.3755071 -2.790294 10.191122 -13.776335 2.8636996 -1.9091331 -3.6379788e-12 -21774.211 1.4901869
|
||
|
|
20 219.94294 -6.3402438 -6.3686605 -2.7790336 10.192017 -13.781644 2.8638745 -1.9092497 -2.7284841e-12 -16693.959 1.6439654
|
||
|
|
30 179.36108 -6.3401905 -6.363364 -2.7689124 10.190565 -13.785017 2.8639191 -1.9092794 -9.094947e-13 -12974.155 1.6560994
|
||
|
|
40 162.68484 -6.340179 -6.3611979 -2.7652026 10.173296 -13.769291 2.8621763 -1.9081175 3.1832315e-12 -12735.479 1.6506831
|
||
|
|
50 152.76247 -6.3401898 -6.3599268 -2.7673924 10.132267 -13.724801 2.8575297 -1.9050198 -3.6379788e-12 -14532.607 1.6531952
|
||
|
|
60 138.38062 -6.340206 -6.3580848 -2.7714511 10.085334 -13.671967 2.851958 -1.9013053 1.3642421e-12 -15656.298 1.6555081
|
||
|
|
70 134.9572 -6.3401907 -6.3576272 -2.7740776 10.063527 -13.647077 2.8492769 -1.8995179 -2.7284841e-12 -14160.663 1.6525548
|
||
|
|
80 161.55081 -6.3401305 -6.3610029 -2.7741365 10.086552 -13.673419 2.8520584 -1.9013723 -4.5474735e-13 -9666.5594 1.6525076
|
||
|
|
90 207.33009 -6.3400321 -6.3668192 -2.7713864 10.144722 -13.740155 2.8591985 -1.9061323 4.0927262e-12 -2530.8853 1.6448945
|
||
|
|
100 233.80619 -6.3399378 -6.3701456 -2.7659477 10.207141 -13.811339 2.8668083 -1.9112055 -4.0927262e-12 6120.8481 1.635231
|
||
|
|
Loop time of 61.2766 on 1 procs for 100 steps with 2160 atoms
|
||
|
|
|
||
|
|
Performance: 0.056 ns/day, 425.532 hours/ns, 1.632 timesteps/s
|
||
|
|
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
|
||
|
|
|
||
|
|
MPI task timing breakdown:
|
||
|
|
Section | min time | avg time | max time |%varavg| %total
|
||
|
|
---------------------------------------------------------------
|
||
|
|
Pair | 22.617 | 22.617 | 22.617 | 0.0 | 36.91
|
||
|
|
Kspace | 5.3519 | 5.3519 | 5.3519 | 0.0 | 8.73
|
||
|
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||
|
|
Comm | 0.01263 | 0.01263 | 0.01263 | 0.0 | 0.02
|
||
|
|
Output | 0.00089216 | 0.00089216 | 0.00089216 | 0.0 | 0.00
|
||
|
|
Modify | 33.292 | 33.292 | 33.292 | 0.0 | 54.33
|
||
|
|
Other | | 0.001862 | | | 0.00
|
||
|
|
|
||
|
|
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
|
||
|
|
Total wall time: 0:01:01
|