122 lines
4.8 KiB
Groff
122 lines
4.8 KiB
Groff
LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-394-g03ab36a37d)
|
|
using 1 OpenMP thread(s) per MPI task
|
|
units metal
|
|
atom_style atomic
|
|
boundary p p p
|
|
|
|
lattice diamond 5.4309
|
|
Lattice spacing in x,y,z = 5.4309 5.4309 5.4309
|
|
region box block 0 10 0 10 0 10
|
|
create_box 1 box
|
|
Created orthogonal box = (0 0 0) to (54.309 54.309 54.309)
|
|
1 by 1 by 1 MPI processor grid
|
|
mass 1 28.0855
|
|
create_atoms 1 box basis 1 1 basis 2 1 basis 3 1 basis 4 1 basis 5 1 basis 6 1 basis 7 1 basis 8 1
|
|
Created 8000 atoms
|
|
using lattice units in orthogonal box = (0 0 0) to (54.309 54.309 54.309)
|
|
create_atoms CPU = 0.001 seconds
|
|
|
|
pair_style sw
|
|
pair_coeff * * Si.sw Si
|
|
Reading sw potential file Si.sw with DATE: 2007-06-11
|
|
|
|
neighbor 2.0 bin
|
|
neigh_modify every 5 delay 0 check yes
|
|
|
|
fix 1 all nve
|
|
fix twotemp all ttm/mod 1354684 Si.ttm_mod 10 10 10 set 1000.0 # outfile 100 T_out.txt
|
|
|
|
compute pe all pe/atom
|
|
compute ke all ke/atom
|
|
|
|
timestep 0.0001
|
|
thermo 100
|
|
|
|
thermo_style custom step temp etotal f_twotemp[1] f_twotemp[2]
|
|
thermo_modify format float "%20.16g"
|
|
|
|
run 1000
|
|
|
|
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
|
|
|
|
Your simulation uses code contributions which should be cited:
|
|
|
|
- fix ttm/mod command: doi:10.1088/0953-8984/26/47/475401, doi:10.1002/ctpp.201310025
|
|
|
|
@article{Pisarev2014,
|
|
author = {Pisarev, V. V. and Starikov, S. V.},
|
|
title = {Atomistic Simulation of Ion Track Formation in {UO$_2$}.},
|
|
journal = {J.~Phys.\ Condens.\ Matter},
|
|
volume = {26},
|
|
number = {47},
|
|
pages = {475401},
|
|
year = {2014}
|
|
}
|
|
|
|
@article{Norman2013,
|
|
author = {Norman, G. E. and Starikov, S. V. and Stegailov, V. V. and Saitov, I. M. and Zhilyaev, P. A.},
|
|
title = {Atomistic Modeling of Warm Dense Matter in the Two-Temperature State},
|
|
journal = {Contrib.\ Plasma Phys.},
|
|
number = {2},
|
|
volume = {53},
|
|
pages = {129--139},
|
|
year = {2013}
|
|
}
|
|
|
|
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
|
|
|
|
Neighbor list info ...
|
|
update: every = 5 steps, delay = 0 steps, check = yes
|
|
max neighbors/atom: 2000, page size: 100000
|
|
master list distance cutoff = 5.77118
|
|
ghost atom cutoff = 5.77118
|
|
binsize = 2.88559, bins = 19 19 19
|
|
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
|
(1) pair sw, perpetual
|
|
attributes: full, newton on
|
|
pair build: full/bin/atomonly
|
|
stencil: full/bin/3d
|
|
bin: standard
|
|
Per MPI rank memory allocation (min/avg/max) = 4.433 | 4.433 | 4.433 Mbytes
|
|
Step Temp TotEng f_twotemp[1] f_twotemp[2]
|
|
0 0 -34692.79996100604 -52.79390940511979 0
|
|
100 1.255921182965094 -34691.22889627319 -54.38067722556279 0.004868249873095404
|
|
200 1.858362347834853 -34689.5405389424 -56.09419523244324 0.01649190747838086
|
|
300 2.581575104085017 -34687.9650112138 -57.69350558275053 0.01683584513983131
|
|
400 3.47533128765632 -34686.2796683925 -59.40465113478642 0.005727647825729662
|
|
500 4.080137293185865 -34684.25857873315 -61.46449138661911 0.005828121949923951
|
|
600 4.816104423494803 -34682.51412688349 -63.25804498666959 0.02397283419020746
|
|
700 5.937291156573137 -34680.64941595491 -65.17152689673857 0.02604017750117964
|
|
800 6.487028971399661 -34678.87151939966 -66.99420300650799 0.009720189851817886
|
|
900 7.461479797687167 -34677.29259652842 -68.63442522233655 0.02576822683306545
|
|
1000 8.696444335455215 -34675.39247806347 -70.59264558122587 0.0147252863003017
|
|
Loop time of 5.11497 on 1 procs for 1000 steps with 8000 atoms
|
|
|
|
Performance: 1.689 ns/day, 14.208 hours/ns, 195.505 timesteps/s, 1.564 Matom-step/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 | 4.3498 | 4.3498 | 4.3498 | 0.0 | 85.04
|
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
|
Comm | 0.037981 | 0.037981 | 0.037981 | 0.0 | 0.74
|
|
Output | 0.0025641 | 0.0025641 | 0.0025641 | 0.0 | 0.05
|
|
Modify | 0.71279 | 0.71279 | 0.71279 | 0.0 | 13.94
|
|
Other | | 0.01179 | | | 0.23
|
|
|
|
Nlocal: 8000 ave 8000 max 8000 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 6725 ave 6725 max 6725 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 272000 ave 272000 max 272000 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 272000
|
|
Ave neighs/atom = 34
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
Total wall time: 0:00:05
|