101 lines
3.8 KiB
Groff
101 lines
3.8 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
|
|
# Si dc phase
|
|
|
|
units metal
|
|
boundary p p p
|
|
|
|
atom_style atomic
|
|
lattice diamond 5.431
|
|
Lattice spacing in x,y,z = 5.431 5.431 5.431
|
|
region box block 0 1 0 1 0 1
|
|
create_box 1 box
|
|
Created orthogonal box = (0 0 0) to (5.431 5.431 5.431)
|
|
1 by 1 by 1 MPI processor grid
|
|
create_atoms 1 box
|
|
Created 8 atoms
|
|
using lattice units in orthogonal box = (0 0 0) to (5.431 5.431 5.431)
|
|
create_atoms CPU = 0.000 seconds
|
|
|
|
pair_style meam/sw/spline
|
|
pair_coeff * * Si.b.meam.sw.spline Si
|
|
Reading meam/sw/spline potential file Si.b.meam.sw.spline with DATE: 2012-10-26
|
|
mass * 28.085
|
|
|
|
variable cohesive_energy equal pe/atoms
|
|
variable atmVol equal vol/atoms
|
|
variable aLatt equal (8*vol/atoms)^0.33333333333
|
|
|
|
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 = 6.4
|
|
ghost atom cutoff = 6.4
|
|
binsize = 3.2, 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) = 3.715 | 3.715 | 3.715 Mbytes
|
|
Step Temp E_pair E_mol TotEng Press
|
|
0 0 -37.039999 0 -37.039999 -32.742245
|
|
Loop time of 1.31e-06 on 1 procs for 0 steps with 8 atoms
|
|
|
|
76.3% 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 | | 1.31e-06 | | |100.00
|
|
|
|
Nlocal: 8 ave 8 max 8 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 272 ave 272 max 272 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 184 ave 184 max 184 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 368 ave 368 max 368 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 368
|
|
Ave neighs/atom = 46
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
|
|
print "===================================================="
|
|
====================================================
|
|
print "Calculated cohesive energy: ${cohesive_energy} eV/atom"
|
|
Calculated cohesive energy: -4.62999988298102 eV/atom
|
|
print "Reference cohesive energy: -4.63 eV/atom"
|
|
Reference cohesive energy: -4.63 eV/atom
|
|
print "Atomic volume ${atmVol} A^3"
|
|
Atomic volume 20.023934748875 A^3
|
|
print "Lattice constant ${aLatt} A"
|
|
Lattice constant 5.4309999999081 A
|
|
print "Reference lattice constant 5.431 A"
|
|
Reference lattice constant 5.431 A
|
|
print "===================================================="
|
|
====================================================
|
|
|
|
|
|
#dump 1 all custom 1 dc.dump id type x y z fx fy fz
|
|
#run 0
|
|
|
|
|
|
Total wall time: 0:00:00
|