92 lines
3.4 KiB
Groff
92 lines
3.4 KiB
Groff
LAMMPS (3 Nov 2022)
|
|
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
|
|
using 1 OpenMP thread(s) per MPI task
|
|
# Ti fcc phase
|
|
|
|
units metal
|
|
boundary p p p
|
|
|
|
atom_style atomic
|
|
lattice fcc 4.147029
|
|
Lattice spacing in x,y,z = 4.147029 4.147029 4.147029
|
|
region box block 0 1 0 1 0 1
|
|
create_box 1 box
|
|
Created orthogonal box = (0 0 0) to (4.147029 4.147029 4.147029)
|
|
1 by 2 by 2 MPI processor grid
|
|
create_atoms 1 box
|
|
Created 4 atoms
|
|
using lattice units in orthogonal box = (0 0 0) to (4.147029 4.147029 4.147029)
|
|
create_atoms CPU = 0.000 seconds
|
|
|
|
pair_style meam/sw/spline
|
|
pair_coeff * * Ti.meam.sw.spline Ti
|
|
Reading meam/sw/spline potential file Ti.meam.sw.spline with DATE: 2012-02-01
|
|
mass * 47.90
|
|
|
|
variable cohesive_energy equal pe/atoms
|
|
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 = 7.5
|
|
ghost atom cutoff = 7.5
|
|
binsize = 3.75, bins = 2 2 2
|
|
2 neighbor lists, perpetual/occasional/extra = 2 0 0
|
|
(1) pair meam/sw/spline, perpetual
|
|
attributes: full, newton on
|
|
pair build: full/bin/atomonly
|
|
stencil: full/bin/3d
|
|
bin: standard
|
|
(2) pair meam/sw/spline, 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) = 3.746 | 3.746 | 3.746 Mbytes
|
|
Step Temp E_pair E_mol TotEng Press
|
|
0 0 -19.169864 0 -19.169864 -239.58594
|
|
Loop time of 3.42925e-06 on 4 procs for 0 steps with 4 atoms
|
|
|
|
87.5% CPU use with 4 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 | | 3.429e-06 | | |100.00
|
|
|
|
Nlocal: 1 ave 1 max 1 min
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
|
Nghost: 287 ave 287 max 287 min
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
|
Neighs: 43 ave 43 max 43 min
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 86 ave 86 max 86 min
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 344
|
|
Ave neighs/atom = 86
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
|
|
print "===================================================="
|
|
====================================================
|
|
print "Calculated cohesive energy: ${cohesive_energy} eV/atom"
|
|
Calculated cohesive energy: -4.79246596281896 eV/atom
|
|
print "Reference cohesive energy: -4.792 eV/atom"
|
|
Reference cohesive energy: -4.792 eV/atom
|
|
print "===================================================="
|
|
====================================================
|
|
|
|
|
|
#dump 1 all custom 1 fcc.dump id type x y z fx fy fz
|
|
#run 0
|
|
|
|
|
|
Total wall time: 0:00:00
|