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LAMMPSLog.log
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LAMMPS (2 Aug 2023)
using 1 OpenMP thread(s) per MPI task
units metal
atom_style atomic
atom_modify map array sort 0 0
boundary p p p
box tilt large
The 'box' command has been removed and will be ignored
region cell prism 0 22.49933999031972 0 21.212581172502325 0 18.370634175226506 -7.499779996773238 -7.499779996773238 -10.606290586251161 units box
create_box 2 cell
Created triclinic box = (0 0 0) to (22.49934 21.212581 18.370634) with tilt (-7.49978 -7.49978 -10.606291)
WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220)
1 by 1 by 1 MPI processor grid
echo none
Created 216 atoms
using lattice units in triclinic box = (0 0 0) to (22.49934 21.212581 18.370634) with tilt (-7.49978 -7.49978 -10.606291)
create_atoms CPU = 0.001 seconds
Setting atom values ...
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pair_style meam
pair_coeff * * ../MEAM/library.meam Li Mg ../MEAM/LiMg.meam Li Mg
compute pe_peratom all pe/atom
mass 1 6.939999998214724463707625545794
mass 2 24.304999993747674835731231723912
variable pxx equal pxx
variable pyy equal pyy
variable pzz equal pzz
variable pxy equal pxy
variable pxz equal pxz
variable pyz equal pyz
thermo_style custom pe pxx emol ecoul
variable fx atom fx
variable fy atom fy
variable fz atom fz
variable pe equal pe
neigh_modify delay 0 every 1 check yes
echo none
run 0
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
Neighbor list info ...
update: every = 1 steps, delay = 0 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 7
ghost atom cutoff = 7
binsize = 3.5, bins = 11 10 6
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair meam, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(2) pair meam, perpetual, half/full from (1)
attributes: half, newton on
pair build: halffull/newton
stencil: none
bin: none
Per MPI rank memory allocation (min/avg/max) = 8.787 | 8.787 | 8.787 Mbytes
PotEng Pxx E_mol E_coul
-298.29403 -27077.343 0 0
Loop time of 1.26e-06 on 1 procs for 0 steps with 216 atoms
238.1% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0 | 0 | 0 | 0.0 | 0.00
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 1.26e-06 | | |100.00
Nlocal: 216 ave 216 max 216 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1115 ave 1115 max 1115 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 2808 ave 2808 max 2808 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 5616 ave 5616 max 5616 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 5616
Ave neighs/atom = 26
Neighbor list builds = 0
Dangerous builds = 0
set atom * x 0.0 y 0.0 z 0.0
Setting atom values ...
216 settings made for x
216 settings made for y
216 settings made for z
change_box all x final 0 19.02 y final 0 16.47180317998002 z final 0 15.419999999999998 xy final -9.51 xz final 0.0 yz final 0.0 units box
Changing box ...
WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220)
triclinic box = (0 0 0) to (19.02 21.212581 18.370634) with tilt (-7.49978 -7.49978 -10.606291)
WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220)
triclinic box = (0 0 0) to (19.02 16.471803 18.370634) with tilt (-7.49978 -7.49978 -10.606291)
WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220)
triclinic box = (0 0 0) to (19.02 16.471803 15.42) with tilt (-7.49978 -7.49978 -10.606291)
WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220)
triclinic box = (0 0 0) to (19.02 16.471803 15.42) with tilt (-9.51 -7.49978 -10.606291)
WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220)
triclinic box = (0 0 0) to (19.02 16.471803 15.42) with tilt (-9.51 0 -10.606291)
WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220)
triclinic box = (0 0 0) to (19.02 16.471803 15.42) with tilt (-9.51 0 0)
echo none
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run 0
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
Per MPI rank memory allocation (min/avg/max) = 8.986 | 8.986 | 8.986 Mbytes
PotEng Pxx E_mol E_coul
-333.90795 14362.574 0 0
Loop time of 1.152e-06 on 1 procs for 0 steps with 216 atoms
1128.5% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0 | 0 | 0 | 0.0 | 0.00
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0 | 0 | 0 | 0.0 | 0.00
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 1.152e-06 | | |100.00
Nlocal: 216 ave 216 max 216 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1115 ave 1115 max 1115 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 6048 ave 6048 max 6048 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 12096 ave 12096 max 12096 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 12096
Ave neighs/atom = 56