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 alpha phase (hcp)

units           metal
boundary        p p p

atom_style      atomic
lattice         custom 2.93093 a1 0.5 -0.866025 0 a2 0.5 0.866025 0 a3 0 0 1.596 basis 0.333333 0.666666 0.25 basis 0.666666 0.333333 0.75
Lattice spacing in x,y,z = 2.93093 5.0765173 4.6777643
region          box block 0 1 0 1 0 1
create_box              1 box
Created orthogonal box = (0 0 0) to (2.93093 5.0765173 4.6777643)
  1 by 1 by 1 MPI processor grid
create_atoms    1 box
Created 4 atoms
  using lattice units in orthogonal box = (0 0 0) to (2.93093 5.0765173 4.6777643)
  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 = 1 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) = 3.725 | 3.725 | 3.725 Mbytes
   Step          Temp          E_pair         E_mol          TotEng         Press     
         0   0             -19.324733      0             -19.324733     -214.33961    
Loop time of 1.853e-06 on 1 procs for 0 steps with 4 atoms

107.9% 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   |            | 1.853e-06  |            |       |100.00

Nlocal:              4 ave           4 max           4 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:            412 ave         412 max         412 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:            208 ave         208 max         208 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:          416 ave         416 max         416 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 416
Ave neighs/atom = 104
Neighbor list builds = 0
Dangerous builds = 0

print           "===================================================="
====================================================
print           "Calculated cohesive energy: ${cohesive_energy} eV/atom"
Calculated cohesive energy: -4.83118326640309 eV/atom
print           "Reference cohesive energy:  -4.831 eV/atom"
Reference cohesive energy:  -4.831 eV/atom
print           "===================================================="
====================================================

#dump           1 all custom 1 alpha.dump id type x y z fx fy fz
#run            0


Total wall time: 0:00:00
