LAMMPS (30 Jul 2021)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

# Using KIM Simulator Model : Sim_LAMMPS_ADP_WangXuQian_2021_AuRh__SM_066295357485_000
# For Simulator             : LAMMPS 30 Jul 2021
# Running on                : LAMMPS 30 Jul 2021
#
Lattice spacing in x,y,z = 3.8679800 3.8679800 3.8679800
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.8679800 3.8679800 3.8679800)
  1 by 1 by 1 MPI processor grid
Created 1 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.8679800 3.8679800 3.8679800)
  create_atoms CPU = 0.000 seconds

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.


CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Your simulation uses code contributions which should be cited:
- OpenKIM: https://doi.org/10.1007/s11837-011-0102-6
- OpenKIM potential: https://openkim.org/cite/SM_066295357485_000#item-citation
The log file lists these citations in BibTeX format.

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 4000, page size: 100000
  master list distance cutoff = 9.3498742
  ghost atom cutoff = 9.3498742
  binsize = 4.6749371, bins = 1 1 1
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair adp, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
Setting up Verlet run ...
  Unit style    : metal
  Current step  : 0
  Time step     : 0.001
Per MPI rank memory allocation (min/avg/max) = 7.613 | 7.613 | 7.613 Mbytes
Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 
       0        1            0      3.86798            0      3.86798            0      3.86798    -1.334562   -61364.859   -61364.859   -61364.859   -61364.859   -61364.859            0            0 -7.6843641e-13 
Loop time of 1.653e-06 on 1 procs for 0 steps with 1 atoms

121.0% 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   |            | 1.653e-06  |            |       |100.00

Nlocal:        1.00000 ave           1 max           1 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        215.000 ave         215 max         215 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        28.0000 ave          28 max          28 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 28
Ave neighs/atom = 28.000000
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -1.33456202070897 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

# Using KIM Simulator Model : Sim_LAMMPS_ADP_WangXuQian_2021_AuRh__SM_066295357485_000
# For Simulator             : LAMMPS 30 Jul 2021
# Running on                : LAMMPS 30 Jul 2021
#
Lattice spacing in x,y,z = 3.6088100 3.6088100 3.6088100
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.6088100 3.6088100 3.6088100)
  1 by 1 by 1 MPI processor grid
Created 1 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.6088100 3.6088100 3.6088100)
  create_atoms CPU = 0.000 seconds

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 4000, page size: 100000
  master list distance cutoff = 9.3498742
  ghost atom cutoff = 9.3498742
  binsize = 4.6749371, bins = 1 1 1
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair adp, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
Setting up Verlet run ...
  Unit style    : metal
  Current step  : 0
  Time step     : 0.001
Per MPI rank memory allocation (min/avg/max) = 7.613 | 7.613 | 7.613 Mbytes
Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 
       0        1            0      3.60881            0      3.60881            0      3.60881   -1.9022243   -100953.06   -100953.06   -100953.06   -100953.06   -100953.06            0            0            0 
Loop time of 7.91e-07 on 1 procs for 0 steps with 1 atoms

126.4% 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   |            | 7.91e-07   |            |       |100.00

Nlocal:        1.00000 ave           1 max           1 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        215.000 ave         215 max         215 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        40.0000 ave          40 max          40 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 40
Ave neighs/atom = 40.000000
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -1.90222430178017 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

# Using KIM Simulator Model : Sim_LAMMPS_ADP_WangXuQian_2021_AuRh__SM_066295357485_000
# For Simulator             : LAMMPS 30 Jul 2021
# Running on                : LAMMPS 30 Jul 2021
#
Lattice spacing in x,y,z = 3.4481870 3.4481870 3.4481870
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.4481870 3.4481870 3.4481870)
  1 by 1 by 1 MPI processor grid
Created 1 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.4481870 3.4481870 3.4481870)
  create_atoms CPU = 0.000 seconds

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 4000, page size: 100000
  master list distance cutoff = 9.3498742
  ghost atom cutoff = 9.3498742
  binsize = 4.6749371, bins = 1 1 1
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair adp, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
Setting up Verlet run ...
  Unit style    : metal
  Current step  : 0
  Time step     : 0.001
Per MPI rank memory allocation (min/avg/max) = 7.613 | 7.613 | 7.613 Mbytes
Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 
       0        1            0     3.448187            0     3.448187            0     3.448187   -2.2879679   -105598.99   -105598.99   -105598.99   -105598.99   -105598.99            0            0 1.6269695e-12 
Loop time of 6.11e-07 on 1 procs for 0 steps with 1 atoms

327.3% 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   |            | 6.11e-07   |            |       |100.00

Nlocal:        1.00000 ave           1 max           1 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        215.000 ave         215 max         215 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        40.0000 ave          40 max          40 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 40
Ave neighs/atom = 40.000000
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -2.28796786038062 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

# Using KIM Simulator Model : Sim_LAMMPS_ADP_WangXuQian_2021_AuRh__SM_066295357485_000
# For Simulator             : LAMMPS 30 Jul 2021
# Running on                : LAMMPS 30 Jul 2021
#
Lattice spacing in x,y,z = 3.3314860 3.3314860 3.3314860
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.3314860 3.3314860 3.3314860)
  1 by 1 by 1 MPI processor grid
Created 1 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.3314860 3.3314860 3.3314860)
  create_atoms CPU = 0.000 seconds

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 4000, page size: 100000
  master list distance cutoff = 9.3498742
  ghost atom cutoff = 9.3498742
  binsize = 4.6749371, bins = 1 1 1
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair adp, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
Setting up Verlet run ...
  Unit style    : metal
  Current step  : 0
  Time step     : 0.001
Per MPI rank memory allocation (min/avg/max) = 7.613 | 7.613 | 7.613 Mbytes
Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 
       0        1            0     3.331486            0     3.331486            0     3.331486   -2.5733528   -126288.02   -126288.02   -126288.02   -126288.02   -126288.02            0            0 1.503338e-12 
Loop time of 6.22e-07 on 1 procs for 0 steps with 1 atoms

321.5% 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   |            | 6.22e-07   |            |       |100.00

Nlocal:        1.00000 ave           1 max           1 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        215.000 ave         215 max         215 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        40.0000 ave          40 max          40 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 40
Ave neighs/atom = 40.000000
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -2.57335275032676 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

# Using KIM Simulator Model : Sim_LAMMPS_ADP_WangXuQian_2021_AuRh__SM_066295357485_000
# For Simulator             : LAMMPS 30 Jul 2021
# Running on                : LAMMPS 30 Jul 2021
#
Lattice spacing in x,y,z = 3.2397730 3.2397730 3.2397730
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.2397730 3.2397730 3.2397730)
  1 by 1 by 1 MPI processor grid
Created 1 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.2397730 3.2397730 3.2397730)
  create_atoms CPU = 0.000 seconds

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 4000, page size: 100000
  master list distance cutoff = 9.3498742
  ghost atom cutoff = 9.3498742
  binsize = 4.6749371, bins = 1 1 1
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair adp, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
Setting up Verlet run ...
  Unit style    : metal
  Current step  : 0
  Time step     : 0.001
Per MPI rank memory allocation (min/avg/max) = 7.613 | 7.613 | 7.613 Mbytes
Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 
       0        1            0     3.239773            0     3.239773            0     3.239773   -2.8363138   -159529.39   -159529.39   -159529.39   -159529.39   -159529.39            0            0            0 
Loop time of 6.31e-07 on 1 procs for 0 steps with 1 atoms

317.0% 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   |            | 6.31e-07   |            |       |100.00

Nlocal:        1.00000 ave           1 max           1 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        215.000 ave         215 max         215 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        46.0000 ave          46 max          46 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 46
Ave neighs/atom = 46.000000
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -2.83631378294819 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

# Using KIM Simulator Model : Sim_LAMMPS_ADP_WangXuQian_2021_AuRh__SM_066295357485_000
# For Simulator             : LAMMPS 30 Jul 2021
# Running on                : LAMMPS 30 Jul 2021
#
Lattice spacing in x,y,z = 3.1642120 3.1642120 3.1642120
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.1642120 3.1642120 3.1642120)
  1 by 1 by 1 MPI processor grid
Created 1 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.1642120 3.1642120 3.1642120)
  create_atoms CPU = 0.000 seconds

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 4000, page size: 100000
  master list distance cutoff = 9.3498742
  ghost atom cutoff = 9.3498742
  binsize = 4.6749371, bins = 1 1 1
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair adp, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
Setting up Verlet run ...
  Unit style    : metal
  Current step  : 0
  Time step     : 0.001
Per MPI rank memory allocation (min/avg/max) = 7.613 | 7.613 | 7.613 Mbytes
Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 
       0        1            0     3.164212            0     3.164212            0     3.164212   -3.0901531   -190835.49   -190835.49   -190835.49   -190835.49   -190835.49            0            0            0 
Loop time of 6.01e-07 on 1 procs for 0 steps with 1 atoms

332.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 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   |            | 6.01e-07   |            |       |100.00

Nlocal:        1.00000 ave           1 max           1 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        215.000 ave         215 max         215 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        46.0000 ave          46 max          46 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 46
Ave neighs/atom = 46.000000
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -3.09015311863542 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

# Using KIM Simulator Model : Sim_LAMMPS_ADP_WangXuQian_2021_AuRh__SM_066295357485_000
# For Simulator             : LAMMPS 30 Jul 2021
# Running on                : LAMMPS 30 Jul 2021
#
Lattice spacing in x,y,z = 3.0999570 3.0999570 3.0999570
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.0999570 3.0999570 3.0999570)
  1 by 1 by 1 MPI processor grid
Created 1 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.0999570 3.0999570 3.0999570)
  create_atoms CPU = 0.000 seconds

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 4000, page size: 100000
  master list distance cutoff = 9.3498742
  ghost atom cutoff = 9.3498742
  binsize = 4.6749371, bins = 1 1 1
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair adp, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
Setting up Verlet run ...
  Unit style    : metal
  Current step  : 0
  Time step     : 0.001
Per MPI rank memory allocation (min/avg/max) = 7.649 | 7.649 | 7.649 Mbytes
Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 
       0        1            0     3.099957            0     3.099957            0     3.099957   -3.3313219   -218028.92   -218028.92   -218028.92   -218028.92   -218028.92            0            0 1.4927724e-12 
Loop time of 7.41e-07 on 1 procs for 0 steps with 1 atoms

269.9% 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   |            | 7.41e-07   |            |       |100.00

Nlocal:        1.00000 ave           1 max           1 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        511.000 ave         511 max         511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        61.0000 ave          61 max          61 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 61
Ave neighs/atom = 61.000000
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -3.33132193470956 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

# Using KIM Simulator Model : Sim_LAMMPS_ADP_WangXuQian_2021_AuRh__SM_066295357485_000
# For Simulator             : LAMMPS 30 Jul 2021
# Running on                : LAMMPS 30 Jul 2021
#
Lattice spacing in x,y,z = 3.0440600 3.0440600 3.0440600
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.0440600 3.0440600 3.0440600)
  1 by 1 by 1 MPI processor grid
Created 1 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (3.0440600 3.0440600 3.0440600)
  create_atoms CPU = 0.000 seconds

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 4000, page size: 100000
  master list distance cutoff = 9.3498742
  ghost atom cutoff = 9.3498742
  binsize = 4.6749371, bins = 1 1 1
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair adp, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
Setting up Verlet run ...
  Unit style    : metal
  Current step  : 0
  Time step     : 0.001
Per MPI rank memory allocation (min/avg/max) = 7.649 | 7.649 | 7.649 Mbytes
Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 
       0        1            0      3.04406            0      3.04406            0      3.04406   -3.5581748   -241247.98   -241247.98   -241247.98   -241247.98   -241247.98            0            0 1.5765254e-12 
Loop time of 6.01e-07 on 1 procs for 0 steps with 1 atoms

332.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 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   |            | 6.01e-07   |            |       |100.00

Nlocal:        1.00000 ave           1 max           1 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        511.000 ave         511 max         511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        61.0000 ave          61 max          61 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 61
Ave neighs/atom = 61.000000
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -3.55817480458289 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

# Using KIM Simulator Model : Sim_LAMMPS_ADP_WangXuQian_2021_AuRh__SM_066295357485_000
# For Simulator             : LAMMPS 30 Jul 2021
# Running on                : LAMMPS 30 Jul 2021
#
Lattice spacing in x,y,z = 2.9945950 2.9945950 2.9945950
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.9945950 2.9945950 2.9945950)
  1 by 1 by 1 MPI processor grid
Created 1 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.9945950 2.9945950 2.9945950)
  create_atoms CPU = 0.000 seconds

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 4000, page size: 100000
  master list distance cutoff = 9.3498742
  ghost atom cutoff = 9.3498742
  binsize = 4.6749371, bins = 1 1 1
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair adp, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
Setting up Verlet run ...
  Unit style    : metal
  Current step  : 0
  Time step     : 0.001
Per MPI rank memory allocation (min/avg/max) = 7.649 | 7.649 | 7.649 Mbytes
Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 
       0        1            0     2.994595            0     2.994595            0     2.994595   -3.7699378   -259984.08   -259984.08   -259984.08   -259984.08   -259984.08            0            0 1.6559465e-12 
Loop time of 6.41e-07 on 1 procs for 0 steps with 1 atoms

0.0% 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   |            | 6.41e-07   |            |       |100.00

Nlocal:        1.00000 ave           1 max           1 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        511.000 ave         511 max         511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        61.0000 ave          61 max          61 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 61
Ave neighs/atom = 61.000000
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -3.76993781856471 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

# Using KIM Simulator Model : Sim_LAMMPS_ADP_WangXuQian_2021_AuRh__SM_066295357485_000
# For Simulator             : LAMMPS 30 Jul 2021
# Running on                : LAMMPS 30 Jul 2021
#
Lattice spacing in x,y,z = 2.9502340 2.9502340 2.9502340
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.9502340 2.9502340 2.9502340)
  1 by 1 by 1 MPI processor grid
Created 1 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.9502340 2.9502340 2.9502340)
  create_atoms CPU = 0.000 seconds

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 4000, page size: 100000
  master list distance cutoff = 9.3498742
  ghost atom cutoff = 9.3498742
  binsize = 4.6749371, bins = 1 1 1
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair adp, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
Setting up Verlet run ...
  Unit style    : metal
  Current step  : 0
  Time step     : 0.001
Per MPI rank memory allocation (min/avg/max) = 7.649 | 7.649 | 7.649 Mbytes
Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 
       0        1            0     2.950234            0     2.950234            0     2.950234   -3.9659192   -273450.73   -273450.73   -273450.73   -273450.73   -273450.73            0            0 -4.3088764e-12 
Loop time of 6.31e-07 on 1 procs for 0 steps with 1 atoms

317.0% 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   |            | 6.31e-07   |            |       |100.00

Nlocal:        1.00000 ave           1 max           1 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        511.000 ave         511 max         511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        73.0000 ave          73 max          73 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 73
Ave neighs/atom = 73.000000
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -3.96591917223239 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

# Using KIM Simulator Model : Sim_LAMMPS_ADP_WangXuQian_2021_AuRh__SM_066295357485_000
# For Simulator             : LAMMPS 30 Jul 2021
# Running on                : LAMMPS 30 Jul 2021
#
Lattice spacing in x,y,z = 2.9100210 2.9100210 2.9100210
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.9100210 2.9100210 2.9100210)
  1 by 1 by 1 MPI processor grid
Created 1 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.9100210 2.9100210 2.9100210)
  create_atoms CPU = 0.000 seconds

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 4000, page size: 100000
  master list distance cutoff = 9.3498742
  ghost atom cutoff = 9.3498742
  binsize = 4.6749371, bins = 1 1 1
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair adp, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
Setting up Verlet run ...
  Unit style    : metal
  Current step  : 0
  Time step     : 0.001
Per MPI rank memory allocation (min/avg/max) = 7.649 | 7.649 | 7.649 Mbytes
Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 
       0        1            0     2.910021            0     2.910021            0     2.910021   -4.1455276    -281619.9    -281619.9    -281619.9    -281619.9    -281619.9            0            0 -6.2031879e-12 
Loop time of 7.71e-07 on 1 procs for 0 steps with 1 atoms

259.4% 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   |            | 7.71e-07   |            |       |100.00

Nlocal:        1.00000 ave           1 max           1 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        511.000 ave         511 max         511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        73.0000 ave          73 max          73 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 73
Ave neighs/atom = 73.000000
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -4.14552756550027 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

# Using KIM Simulator Model : Sim_LAMMPS_ADP_WangXuQian_2021_AuRh__SM_066295357485_000
# For Simulator             : LAMMPS 30 Jul 2021
# Running on                : LAMMPS 30 Jul 2021
#
Lattice spacing in x,y,z = 2.8732470 2.8732470 2.8732470
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.8732470 2.8732470 2.8732470)
  1 by 1 by 1 MPI processor grid
Created 1 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.8732470 2.8732470 2.8732470)
  create_atoms CPU = 0.000 seconds

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 4000, page size: 100000
  master list distance cutoff = 9.3498742
  ghost atom cutoff = 9.3498742
  binsize = 4.6749371, bins = 1 1 1
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair adp, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
Setting up Verlet run ...
  Unit style    : metal
  Current step  : 0
  Time step     : 0.001
Per MPI rank memory allocation (min/avg/max) = 7.649 | 7.649 | 7.649 Mbytes
Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 
       0        1            0     2.873247            0     2.873247            0     2.873247   -4.3090479   -285796.11   -285796.11   -285796.11   -285796.11   -285796.11            0            0 1.5232286e-12 
Loop time of 6.11e-07 on 1 procs for 0 steps with 1 atoms

327.3% 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   |            | 6.11e-07   |            |       |100.00

Nlocal:        1.00000 ave           1 max           1 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        511.000 ave         511 max         511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        73.0000 ave          73 max          73 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 73
Ave neighs/atom = 73.000000
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -4.3090479319198 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

# Using KIM Simulator Model : Sim_LAMMPS_ADP_WangXuQian_2021_AuRh__SM_066295357485_000
# For Simulator             : LAMMPS 30 Jul 2021
# Running on                : LAMMPS 30 Jul 2021
#
Lattice spacing in x,y,z = 2.8393680 2.8393680 2.8393680
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.8393680 2.8393680 2.8393680)
  1 by 1 by 1 MPI processor grid
Created 1 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.8393680 2.8393680 2.8393680)
  create_atoms CPU = 0.000 seconds

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 4000, page size: 100000
  master list distance cutoff = 9.3498742
  ghost atom cutoff = 9.3498742
  binsize = 4.6749371, bins = 1 1 1
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair adp, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
Setting up Verlet run ...
  Unit style    : metal
  Current step  : 0
  Time step     : 0.001
Per MPI rank memory allocation (min/avg/max) = 7.649 | 7.649 | 7.649 Mbytes
Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 
       0        1            0     2.839368            0     2.839368            0     2.839368   -4.4570954   -285506.76   -285506.76   -285506.76   -285506.76   -285506.76            0            0 -2.1854862e-12 
Loop time of 6.21e-07 on 1 procs for 0 steps with 1 atoms

322.1% 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   |            | 6.21e-07   |            |       |100.00

Nlocal:        1.00000 ave           1 max           1 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        511.000 ave         511 max         511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        73.0000 ave          73 max          73 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 73
Ave neighs/atom = 73.000000
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -4.45709542688483 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

# Using KIM Simulator Model : Sim_LAMMPS_ADP_WangXuQian_2021_AuRh__SM_066295357485_000
# For Simulator             : LAMMPS 30 Jul 2021
# Running on                : LAMMPS 30 Jul 2021
#
Lattice spacing in x,y,z = 2.8079630 2.8079630 2.8079630
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.8079630 2.8079630 2.8079630)
  1 by 1 by 1 MPI processor grid
Created 1 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.8079630 2.8079630 2.8079630)
  create_atoms CPU = 0.000 seconds

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 4000, page size: 100000
  master list distance cutoff = 9.3498742
  ghost atom cutoff = 9.3498742
  binsize = 4.6749371, bins = 1 1 1
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair adp, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
Setting up Verlet run ...
  Unit style    : metal
  Current step  : 0
  Time step     : 0.001
Per MPI rank memory allocation (min/avg/max) = 7.649 | 7.649 | 7.649 Mbytes
Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 
       0        1            0     2.807963            0     2.807963            0     2.807963    -4.589955    -280321.7    -280321.7    -280321.7    -280321.7    -280321.7            0            0 -1.0042838e-12 
Loop time of 1.263e-06 on 1 procs for 0 steps with 1 atoms

237.5% 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   |            | 1.263e-06  |            |       |100.00

Nlocal:        1.00000 ave           1 max           1 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        511.000 ave         511 max         511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        85.0000 ave          85 max          85 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 85
Ave neighs/atom = 85.000000
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -4.58995496018179 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

# Using KIM Simulator Model : Sim_LAMMPS_ADP_WangXuQian_2021_AuRh__SM_066295357485_000
# For Simulator             : LAMMPS 30 Jul 2021
# Running on                : LAMMPS 30 Jul 2021
#
Lattice spacing in x,y,z = 2.7786950 2.7786950 2.7786950
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.7786950 2.7786950 2.7786950)
  1 by 1 by 1 MPI processor grid
Created 1 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.7786950 2.7786950 2.7786950)
  create_atoms CPU = 0.000 seconds

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 4000, page size: 100000
  master list distance cutoff = 9.3498742
  ghost atom cutoff = 9.3498742
  binsize = 4.6749371, bins = 1 1 1
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair adp, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
Setting up Verlet run ...
  Unit style    : metal
  Current step  : 0
  Time step     : 0.001
Per MPI rank memory allocation (min/avg/max) = 7.649 | 7.649 | 7.649 Mbytes
Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 
       0        1            0     2.778695            0     2.778695            0     2.778695   -4.7078684   -270213.91   -270213.91   -270213.91   -270213.91   -270213.91            0            0 4.1454144e-12 
Loop time of 6.11e-07 on 1 procs for 0 steps with 1 atoms

163.7% 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   |            | 6.11e-07   |            |       |100.00

Nlocal:        1.00000 ave           1 max           1 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        511.000 ave         511 max         511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        85.0000 ave          85 max          85 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 85
Ave neighs/atom = 85.000000
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -4.70786836664913 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

# Using KIM Simulator Model : Sim_LAMMPS_ADP_WangXuQian_2021_AuRh__SM_066295357485_000
# For Simulator             : LAMMPS 30 Jul 2021
# Running on                : LAMMPS 30 Jul 2021
#
Lattice spacing in x,y,z = 2.7512900 2.7512900 2.7512900
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.7512900 2.7512900 2.7512900)
  1 by 1 by 1 MPI processor grid
Created 1 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.7512900 2.7512900 2.7512900)
  create_atoms CPU = 0.000 seconds

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 4000, page size: 100000
  master list distance cutoff = 9.3498742
  ghost atom cutoff = 9.3498742
  binsize = 4.6749371, bins = 1 1 1
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair adp, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
Setting up Verlet run ...
  Unit style    : metal
  Current step  : 0
  Time step     : 0.001
Per MPI rank memory allocation (min/avg/max) = 7.649 | 7.649 | 7.649 Mbytes
Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 
       0        1            0      2.75129            0      2.75129            0      2.75129   -4.8111558   -255364.68   -255364.68   -255364.68   -255364.68   -255364.68            0            0 6.4057907e-12 
Loop time of 6.12e-07 on 1 procs for 0 steps with 1 atoms

326.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 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   |            | 6.12e-07   |            |       |100.00

Nlocal:        1.00000 ave           1 max           1 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        511.000 ave         511 max         511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        85.0000 ave          85 max          85 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 85
Ave neighs/atom = 85.000000
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -4.81115576134046 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

# Using KIM Simulator Model : Sim_LAMMPS_ADP_WangXuQian_2021_AuRh__SM_066295357485_000
# For Simulator             : LAMMPS 30 Jul 2021
# Running on                : LAMMPS 30 Jul 2021
#
Lattice spacing in x,y,z = 2.7255270 2.7255270 2.7255270
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.7255270 2.7255270 2.7255270)
  1 by 1 by 1 MPI processor grid
Created 1 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.7255270 2.7255270 2.7255270)
  create_atoms CPU = 0.000 seconds

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 4000, page size: 100000
  master list distance cutoff = 9.3498742
  ghost atom cutoff = 9.3498742
  binsize = 4.6749371, bins = 1 1 1
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair adp, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
Setting up Verlet run ...
  Unit style    : metal
  Current step  : 0
  Time step     : 0.001
Per MPI rank memory allocation (min/avg/max) = 7.649 | 7.649 | 7.649 Mbytes
Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 
       0        1            0     2.725527            0     2.725527            0     2.725527   -4.9002138    -236032.1    -236032.1    -236032.1    -236032.1    -236032.1            0            0 -2.1963883e-12 
Loop time of 6.31e-07 on 1 procs for 0 steps with 1 atoms

475.4% 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   |            | 6.31e-07   |            |       |100.00

Nlocal:        1.00000 ave           1 max           1 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        511.000 ave         511 max         511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        85.0000 ave          85 max          85 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 85
Ave neighs/atom = 85.000000
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -4.90021379384114 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

# Using KIM Simulator Model : Sim_LAMMPS_ADP_WangXuQian_2021_AuRh__SM_066295357485_000
# For Simulator             : LAMMPS 30 Jul 2021
# Running on                : LAMMPS 30 Jul 2021
#
Lattice spacing in x,y,z = 2.7012190 2.7012190 2.7012190
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.7012190 2.7012190 2.7012190)
  1 by 1 by 1 MPI processor grid
Created 1 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.7012190 2.7012190 2.7012190)
  create_atoms CPU = 0.000 seconds

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 4000, page size: 100000
  master list distance cutoff = 9.3498742
  ghost atom cutoff = 9.3498742
  binsize = 4.6749371, bins = 1 1 1
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair adp, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
Setting up Verlet run ...
  Unit style    : metal
  Current step  : 0
  Time step     : 0.001
Per MPI rank memory allocation (min/avg/max) = 7.649 | 7.649 | 7.649 Mbytes
Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 
       0        1            0     2.701219            0     2.701219            0     2.701219   -4.9755294   -212505.33   -212505.33   -212505.33   -212505.33   -212505.33            0            0 2.2562188e-12 
Loop time of 6.21e-07 on 1 procs for 0 steps with 1 atoms

161.0% 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   |            | 6.21e-07   |            |       |100.00

Nlocal:        1.00000 ave           1 max           1 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        511.000 ave         511 max         511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        85.0000 ave          85 max          85 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 85
Ave neighs/atom = 85.000000
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -4.97552941841646 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

# Using KIM Simulator Model : Sim_LAMMPS_ADP_WangXuQian_2021_AuRh__SM_066295357485_000
# For Simulator             : LAMMPS 30 Jul 2021
# Running on                : LAMMPS 30 Jul 2021
#
Lattice spacing in x,y,z = 2.6782110 2.6782110 2.6782110
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.6782110 2.6782110 2.6782110)
  1 by 1 by 1 MPI processor grid
Created 1 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.6782110 2.6782110 2.6782110)
  create_atoms CPU = 0.000 seconds

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 4000, page size: 100000
  master list distance cutoff = 9.3498742
  ghost atom cutoff = 9.3498742
  binsize = 4.6749371, bins = 1 1 1
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair adp, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
Setting up Verlet run ...
  Unit style    : metal
  Current step  : 0
  Time step     : 0.001
Per MPI rank memory allocation (min/avg/max) = 7.649 | 7.649 | 7.649 Mbytes
Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 
       0        1            0     2.678211            0     2.678211            0     2.678211    -5.037638   -185096.88   -185096.88   -185096.88   -185096.88   -185096.88            0            0 -2.314868e-12 
Loop time of 5.81e-07 on 1 procs for 0 steps with 1 atoms

172.1% 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   |            | 5.81e-07   |            |       |100.00

Nlocal:        1.00000 ave           1 max           1 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        511.000 ave         511 max         511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        89.0000 ave          89 max          89 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 89
Ave neighs/atom = 89.000000
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -5.03763795949258 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

# Using KIM Simulator Model : Sim_LAMMPS_ADP_WangXuQian_2021_AuRh__SM_066295357485_000
# For Simulator             : LAMMPS 30 Jul 2021
# Running on                : LAMMPS 30 Jul 2021
#
Lattice spacing in x,y,z = 2.6563710 2.6563710 2.6563710
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.6563710 2.6563710 2.6563710)
  1 by 1 by 1 MPI processor grid
Created 1 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.6563710 2.6563710 2.6563710)
  create_atoms CPU = 0.000 seconds

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 4000, page size: 100000
  master list distance cutoff = 9.3498742
  ghost atom cutoff = 9.3498742
  binsize = 4.6749371, bins = 1 1 1
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair adp, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
Setting up Verlet run ...
  Unit style    : metal
  Current step  : 0
  Time step     : 0.001
Per MPI rank memory allocation (min/avg/max) = 7.649 | 7.649 | 7.649 Mbytes
Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 
       0        1            0     2.656371            0     2.656371            0     2.656371   -5.0871191   -154138.42   -154138.42   -154138.42   -154138.42   -154138.42            0            0            0 
Loop time of 5.01e-07 on 1 procs for 0 steps with 1 atoms

199.6% 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   |            | 5.01e-07   |            |       |100.00

Nlocal:        1.00000 ave           1 max           1 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        511.000 ave         511 max         511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        89.0000 ave          89 max          89 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 89
Ave neighs/atom = 89.000000
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -5.08711907344368 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

# Using KIM Simulator Model : Sim_LAMMPS_ADP_WangXuQian_2021_AuRh__SM_066295357485_000
# For Simulator             : LAMMPS 30 Jul 2021
# Running on                : LAMMPS 30 Jul 2021
#
Lattice spacing in x,y,z = 2.6355860 2.6355860 2.6355860
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.6355860 2.6355860 2.6355860)
  1 by 1 by 1 MPI processor grid
Created 1 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.6355860 2.6355860 2.6355860)
  create_atoms CPU = 0.000 seconds

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 4000, page size: 100000
  master list distance cutoff = 9.3498742
  ghost atom cutoff = 9.3498742
  binsize = 4.6749371, bins = 1 1 1
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair adp, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
Setting up Verlet run ...
  Unit style    : metal
  Current step  : 0
  Time step     : 0.001
Per MPI rank memory allocation (min/avg/max) = 7.649 | 7.649 | 7.649 Mbytes
Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 
       0        1            0     2.635586            0     2.635586            0     2.635586   -5.1245828   -119967.22   -119967.22   -119967.22   -119967.22   -119967.22            0            0 7.2870253e-12 
Loop time of 5.21e-07 on 1 procs for 0 steps with 1 atoms

191.9% 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   |            | 5.21e-07   |            |       |100.00

Nlocal:        1.00000 ave           1 max           1 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        511.000 ave         511 max         511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        89.0000 ave          89 max          89 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 89
Ave neighs/atom = 89.000000
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -5.12458279275611 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

# Using KIM Simulator Model : Sim_LAMMPS_ADP_WangXuQian_2021_AuRh__SM_066295357485_000
# For Simulator             : LAMMPS 30 Jul 2021
# Running on                : LAMMPS 30 Jul 2021
#
Lattice spacing in x,y,z = 2.6157590 2.6157590 2.6157590
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.6157590 2.6157590 2.6157590)
  1 by 1 by 1 MPI processor grid
Created 1 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.6157590 2.6157590 2.6157590)
  create_atoms CPU = 0.000 seconds

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 4000, page size: 100000
  master list distance cutoff = 9.3498742
  ghost atom cutoff = 9.3498742
  binsize = 4.6749371, bins = 1 1 1
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair adp, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
Setting up Verlet run ...
  Unit style    : metal
  Current step  : 0
  Time step     : 0.001
Per MPI rank memory allocation (min/avg/max) = 7.649 | 7.649 | 7.649 Mbytes
Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 
       0        1            0     2.615759            0     2.615759            0     2.615759   -5.1506416   -82789.013   -82789.013   -82789.013   -82789.013   -82789.013            0            0 2.4846625e-12 
Loop time of 5.21e-07 on 1 procs for 0 steps with 1 atoms

191.9% 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   |            | 5.21e-07   |            |       |100.00

Nlocal:        1.00000 ave           1 max           1 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        511.000 ave         511 max         511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        89.0000 ave          89 max          89 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 89
Ave neighs/atom = 89.000000
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -5.15064161887027 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

# Using KIM Simulator Model : Sim_LAMMPS_ADP_WangXuQian_2021_AuRh__SM_066295357485_000
# For Simulator             : LAMMPS 30 Jul 2021
# Running on                : LAMMPS 30 Jul 2021
#
Lattice spacing in x,y,z = 2.5968040 2.5968040 2.5968040
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.5968040 2.5968040 2.5968040)
  1 by 1 by 1 MPI processor grid
Created 1 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.5968040 2.5968040 2.5968040)
  create_atoms CPU = 0.000 seconds

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 4000, page size: 100000
  master list distance cutoff = 9.3498742
  ghost atom cutoff = 9.3498742
  binsize = 4.6749371, bins = 1 1 1
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair adp, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
Setting up Verlet run ...
  Unit style    : metal
  Current step  : 0
  Time step     : 0.001
Per MPI rank memory allocation (min/avg/max) = 7.649 | 7.649 | 7.649 Mbytes
Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 
       0        1            0     2.596804            0     2.596804            0     2.596804   -5.1658766   -42741.248   -42741.248   -42741.248   -42741.248   -42741.248            0            0  2.53947e-12 
Loop time of 5.51e-07 on 1 procs for 0 steps with 1 atoms

181.5% 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   |            | 5.51e-07   |            |       |100.00

Nlocal:        1.00000 ave           1 max           1 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        511.000 ave         511 max         511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        89.0000 ave          89 max          89 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 89
Ave neighs/atom = 89.000000
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -5.16587655360373 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

# Using KIM Simulator Model : Sim_LAMMPS_ADP_WangXuQian_2021_AuRh__SM_066295357485_000
# For Simulator             : LAMMPS 30 Jul 2021
# Running on                : LAMMPS 30 Jul 2021
#
Lattice spacing in x,y,z = 2.5786500 2.5786500 2.5786500
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.5786500 2.5786500 2.5786500)
  1 by 1 by 1 MPI processor grid
Created 1 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.5786500 2.5786500 2.5786500)
  create_atoms CPU = 0.000 seconds

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 4000, page size: 100000
  master list distance cutoff = 9.3498742
  ghost atom cutoff = 9.3498742
  binsize = 4.6749371, bins = 1 1 1
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair adp, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
Setting up Verlet run ...
  Unit style    : metal
  Current step  : 0
  Time step     : 0.001
Per MPI rank memory allocation (min/avg/max) = 7.649 | 7.649 | 7.649 Mbytes
Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 
       0        1            0      2.57865            0      2.57865            0      2.57865   -5.1708358    3.1914024    3.1914024    3.1914024    3.1914024    3.1914024            0            0 -5.1869659e-12 
Loop time of 5.61e-07 on 1 procs for 0 steps with 1 atoms

178.3% 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   |            | 5.61e-07   |            |       |100.00

Nlocal:        1.00000 ave           1 max           1 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        511.000 ave         511 max         511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        101.000 ave         101 max         101 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 101
Ave neighs/atom = 101.00000
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -5.17083583864249 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

# Using KIM Simulator Model : Sim_LAMMPS_ADP_WangXuQian_2021_AuRh__SM_066295357485_000
# For Simulator             : LAMMPS 30 Jul 2021
# Running on                : LAMMPS 30 Jul 2021
#
Lattice spacing in x,y,z = 2.5602970 2.5602970 2.5602970
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.5602970 2.5602970 2.5602970)
  1 by 1 by 1 MPI processor grid
Created 1 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.5602970 2.5602970 2.5602970)
  create_atoms CPU = 0.000 seconds

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 4000, page size: 100000
  master list distance cutoff = 9.3498742
  ghost atom cutoff = 9.3498742
  binsize = 4.6749371, bins = 1 1 1
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair adp, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
Setting up Verlet run ...
  Unit style    : metal
  Current step  : 0
  Time step     : 0.001
Per MPI rank memory allocation (min/avg/max) = 7.649 | 7.649 | 7.649 Mbytes
Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 
       0        1            0     2.560297            0     2.560297            0     2.560297   -5.1655118    47841.577    47841.577    47841.577    47841.577    47841.577            0            0 1.3248282e-12 
Loop time of 5.11e-07 on 1 procs for 0 steps with 1 atoms

0.0% 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   |            | 5.11e-07   |            |       |100.00

Nlocal:        1.00000 ave           1 max           1 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        511.000 ave         511 max         511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        101.000 ave         101 max         101 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 101
Ave neighs/atom = 101.00000
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -5.16551178658798 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

# Using KIM Simulator Model : Sim_LAMMPS_ADP_WangXuQian_2021_AuRh__SM_066295357485_000
# For Simulator             : LAMMPS 30 Jul 2021
# Running on                : LAMMPS 30 Jul 2021
#
Lattice spacing in x,y,z = 2.5413840 2.5413840 2.5413840
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.5413840 2.5413840 2.5413840)
  1 by 1 by 1 MPI processor grid
Created 1 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.5413840 2.5413840 2.5413840)
  create_atoms CPU = 0.000 seconds

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 4000, page size: 100000
  master list distance cutoff = 9.3498742
  ghost atom cutoff = 9.3498742
  binsize = 4.6749371, bins = 1 1 1
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair adp, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
Setting up Verlet run ...
  Unit style    : metal
  Current step  : 0
  Time step     : 0.001
Per MPI rank memory allocation (min/avg/max) = 7.649 | 7.649 | 7.649 Mbytes
Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 
       0        1            0     2.541384            0     2.541384            0     2.541384   -5.1483313    102299.52    102299.52    102299.52    102299.52    102299.52            0            0 -1.354627e-12 
Loop time of 4.81e-07 on 1 procs for 0 steps with 1 atoms

207.9% 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   |            | 4.81e-07   |            |       |100.00

Nlocal:        1.00000 ave           1 max           1 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        511.000 ave         511 max         511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        101.000 ave         101 max         101 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 101
Ave neighs/atom = 101.00000
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -5.14833132618764 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

# Using KIM Simulator Model : Sim_LAMMPS_ADP_WangXuQian_2021_AuRh__SM_066295357485_000
# For Simulator             : LAMMPS 30 Jul 2021
# Running on                : LAMMPS 30 Jul 2021
#
Lattice spacing in x,y,z = 2.5218750 2.5218750 2.5218750
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.5218750 2.5218750 2.5218750)
  1 by 1 by 1 MPI processor grid
Created 1 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.5218750 2.5218750 2.5218750)
  create_atoms CPU = 0.000 seconds

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 4000, page size: 100000
  master list distance cutoff = 9.3498742
  ghost atom cutoff = 9.3498742
  binsize = 4.6749371, bins = 1 1 1
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair adp, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
Setting up Verlet run ...
  Unit style    : metal
  Current step  : 0
  Time step     : 0.001
Per MPI rank memory allocation (min/avg/max) = 7.649 | 7.649 | 7.649 Mbytes
Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 
       0        1            0     2.521875            0     2.521875            0     2.521875   -5.1172759    164122.34    164122.34    164122.34    164122.34    164122.34            0            0            0 
Loop time of 4.9e-07 on 1 procs for 0 steps with 1 atoms

204.1% 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   |            | 4.9e-07    |            |       |100.00

Nlocal:        1.00000 ave           1 max           1 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        511.000 ave         511 max         511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        101.000 ave         101 max         101 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 101
Ave neighs/atom = 101.00000
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -5.11727585837603 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

# Using KIM Simulator Model : Sim_LAMMPS_ADP_WangXuQian_2021_AuRh__SM_066295357485_000
# For Simulator             : LAMMPS 30 Jul 2021
# Running on                : LAMMPS 30 Jul 2021
#
Lattice spacing in x,y,z = 2.5017330 2.5017330 2.5017330
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.5017330 2.5017330 2.5017330)
  1 by 1 by 1 MPI processor grid
Created 1 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.5017330 2.5017330 2.5017330)
  create_atoms CPU = 0.000 seconds

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 4000, page size: 100000
  master list distance cutoff = 9.3498742
  ghost atom cutoff = 9.3498742
  binsize = 4.6749371, bins = 1 1 1
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair adp, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
Setting up Verlet run ...
  Unit style    : metal
  Current step  : 0
  Time step     : 0.001
Per MPI rank memory allocation (min/avg/max) = 7.649 | 7.649 | 7.649 Mbytes
Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 
       0        1            0     2.501733            0     2.501733            0     2.501733   -5.0700324    234261.52    234261.52    234261.52    234261.52    234261.52            0            0            0 
Loop time of 5.21e-07 on 1 procs for 0 steps with 1 atoms

191.9% 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   |            | 5.21e-07   |            |       |100.00

Nlocal:        1.00000 ave           1 max           1 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        511.000 ave         511 max         511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        101.000 ave         101 max         101 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 101
Ave neighs/atom = 101.00000
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -5.07003237105356 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

# Using KIM Simulator Model : Sim_LAMMPS_ADP_WangXuQian_2021_AuRh__SM_066295357485_000
# For Simulator             : LAMMPS 30 Jul 2021
# Running on                : LAMMPS 30 Jul 2021
#
Lattice spacing in x,y,z = 2.4809150 2.4809150 2.4809150
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.4809150 2.4809150 2.4809150)
  1 by 1 by 1 MPI processor grid
Created 1 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.4809150 2.4809150 2.4809150)
  create_atoms CPU = 0.000 seconds

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 4000, page size: 100000
  master list distance cutoff = 9.3498742
  ghost atom cutoff = 9.3498742
  binsize = 4.6749371, bins = 1 1 1
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair adp, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
Setting up Verlet run ...
  Unit style    : metal
  Current step  : 0
  Time step     : 0.001
Per MPI rank memory allocation (min/avg/max) = 7.649 | 7.649 | 7.649 Mbytes
Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 
       0        1            0     2.480915            0     2.480915            0     2.480915    -5.003878    314144.45    314144.45    314144.45    314144.45    314144.45            0            0 1.4561126e-12 
Loop time of 4.71e-07 on 1 procs for 0 steps with 1 atoms

212.3% 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   |            | 4.71e-07   |            |       |100.00

Nlocal:        1.00000 ave           1 max           1 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        511.000 ave         511 max         511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        125.000 ave         125 max         125 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 125
Ave neighs/atom = 125.00000
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -5.00387799911751 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

# Using KIM Simulator Model : Sim_LAMMPS_ADP_WangXuQian_2021_AuRh__SM_066295357485_000
# For Simulator             : LAMMPS 30 Jul 2021
# Running on                : LAMMPS 30 Jul 2021
#
Lattice spacing in x,y,z = 2.4593730 2.4593730 2.4593730
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.4593730 2.4593730 2.4593730)
  1 by 1 by 1 MPI processor grid
Created 1 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.4593730 2.4593730 2.4593730)
  create_atoms CPU = 0.000 seconds

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 4000, page size: 100000
  master list distance cutoff = 9.3498742
  ghost atom cutoff = 9.3498742
  binsize = 4.6749371, bins = 1 1 1
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair adp, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
Setting up Verlet run ...
  Unit style    : metal
  Current step  : 0
  Time step     : 0.001
Per MPI rank memory allocation (min/avg/max) = 7.649 | 7.649 | 7.649 Mbytes
Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 
       0        1            0     2.459373            0     2.459373            0     2.459373   -4.9155147    405820.15    405820.15    405820.15    405820.15    405820.15            0            0 3.7367789e-13 
Loop time of 5.01e-07 on 1 procs for 0 steps with 1 atoms

199.6% 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   |            | 5.01e-07   |            |       |100.00

Nlocal:        1.00000 ave           1 max           1 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        511.000 ave         511 max         511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        125.000 ave         125 max         125 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 125
Ave neighs/atom = 125.00000
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -4.9155146717692 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

# Using KIM Simulator Model : Sim_LAMMPS_ADP_WangXuQian_2021_AuRh__SM_066295357485_000
# For Simulator             : LAMMPS 30 Jul 2021
# Running on                : LAMMPS 30 Jul 2021
#
Lattice spacing in x,y,z = 2.4370560 2.4370560 2.4370560
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.4370560 2.4370560 2.4370560)
  1 by 1 by 1 MPI processor grid
Created 1 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.4370560 2.4370560 2.4370560)
  create_atoms CPU = 0.000 seconds

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 4000, page size: 100000
  master list distance cutoff = 9.3498742
  ghost atom cutoff = 9.3498742
  binsize = 4.6749371, bins = 1 1 1
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair adp, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
Setting up Verlet run ...
  Unit style    : metal
  Current step  : 0
  Time step     : 0.001
Per MPI rank memory allocation (min/avg/max) = 7.649 | 7.649 | 7.649 Mbytes
Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 
       0        1            0     2.437056            0     2.437056            0     2.437056   -4.8008505    512288.17    512288.17    512288.17    512288.17    512288.17            0            0            0 
Loop time of 5.11e-07 on 1 procs for 0 steps with 1 atoms

195.7% 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   |            | 5.11e-07   |            |       |100.00

Nlocal:        1.00000 ave           1 max           1 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        511.000 ave         511 max         511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        125.000 ave         125 max         125 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 125
Ave neighs/atom = 125.00000
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -4.80085052385853 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

# Using KIM Simulator Model : Sim_LAMMPS_ADP_WangXuQian_2021_AuRh__SM_066295357485_000
# For Simulator             : LAMMPS 30 Jul 2021
# Running on                : LAMMPS 30 Jul 2021
#
Lattice spacing in x,y,z = 2.4139060 2.4139060 2.4139060
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.4139060 2.4139060 2.4139060)
  1 by 1 by 1 MPI processor grid
Created 1 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.4139060 2.4139060 2.4139060)
  create_atoms CPU = 0.000 seconds

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 4000, page size: 100000
  master list distance cutoff = 9.3498742
  ghost atom cutoff = 9.3498742
  binsize = 4.6749371, bins = 1 1 1
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair adp, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
Setting up Verlet run ...
  Unit style    : metal
  Current step  : 0
  Time step     : 0.001
Per MPI rank memory allocation (min/avg/max) = 7.649 | 7.649 | 7.649 Mbytes
Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 
       0        1            0     2.413906            0     2.413906            0     2.413906   -4.6544777    639417.83    639417.83    639417.83    639417.83    639417.83            0            0 7.9038655e-13 
Loop time of 4.81e-07 on 1 procs for 0 steps with 1 atoms

207.9% 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   |            | 4.81e-07   |            |       |100.00

Nlocal:        1.00000 ave           1 max           1 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        511.000 ave         511 max         511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        125.000 ave         125 max         125 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 125
Ave neighs/atom = 125.00000
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -4.65447765426314 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

# Using KIM Simulator Model : Sim_LAMMPS_ADP_WangXuQian_2021_AuRh__SM_066295357485_000
# For Simulator             : LAMMPS 30 Jul 2021
# Running on                : LAMMPS 30 Jul 2021
#
Lattice spacing in x,y,z = 2.3898570 2.3898570 2.3898570
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.3898570 2.3898570 2.3898570)
  1 by 1 by 1 MPI processor grid
Created 1 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.3898570 2.3898570 2.3898570)
  create_atoms CPU = 0.000 seconds

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 4000, page size: 100000
  master list distance cutoff = 9.3498742
  ghost atom cutoff = 9.3498742
  binsize = 4.6749371, bins = 1 1 1
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair adp, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
Setting up Verlet run ...
  Unit style    : metal
  Current step  : 0
  Time step     : 0.001
Per MPI rank memory allocation (min/avg/max) = 7.649 | 7.649 | 7.649 Mbytes
Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 
       0        1            0     2.389857            0     2.389857            0     2.389857    -4.468735    795583.72    795583.72    795583.72    795583.72    795583.72            0            0 5.4087115e-13 
Loop time of 6.11e-07 on 1 procs for 0 steps with 1 atoms

163.7% 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   |            | 6.11e-07   |            |       |100.00

Nlocal:        1.00000 ave           1 max           1 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        511.000 ave         511 max         511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        125.000 ave         125 max         125 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 125
Ave neighs/atom = 125.00000
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -4.46873497928068 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

# Using KIM Simulator Model : Sim_LAMMPS_ADP_WangXuQian_2021_AuRh__SM_066295357485_000
# For Simulator             : LAMMPS 30 Jul 2021
# Running on                : LAMMPS 30 Jul 2021
#
Lattice spacing in x,y,z = 2.3648380 2.3648380 2.3648380
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.3648380 2.3648380 2.3648380)
  1 by 1 by 1 MPI processor grid
Created 1 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.3648380 2.3648380 2.3648380)
  create_atoms CPU = 0.000 seconds

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 4000, page size: 100000
  master list distance cutoff = 9.3498742
  ghost atom cutoff = 9.3498742
  binsize = 4.6749371, bins = 1 1 1
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair adp, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
Setting up Verlet run ...
  Unit style    : metal
  Current step  : 0
  Time step     : 0.001
Per MPI rank memory allocation (min/avg/max) = 7.649 | 7.649 | 7.649 Mbytes
Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 
       0        1            0     2.364838            0     2.364838            0     2.364838   -4.2333318    988862.21    988862.21    988862.21    988862.21    988862.21            0            0 1.5761505e-12 
Loop time of 5.11e-07 on 1 procs for 0 steps with 1 atoms

195.7% 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   |            | 5.11e-07   |            |       |100.00

Nlocal:        1.00000 ave           1 max           1 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        511.000 ave         511 max         511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        125.000 ave         125 max         125 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 125
Ave neighs/atom = 125.00000
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -4.23333175217593 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

# Using KIM Simulator Model : Sim_LAMMPS_ADP_WangXuQian_2021_AuRh__SM_066295357485_000
# For Simulator             : LAMMPS 30 Jul 2021
# Running on                : LAMMPS 30 Jul 2021
#
Lattice spacing in x,y,z = 2.3387670 2.3387670 2.3387670
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.3387670 2.3387670 2.3387670)
  1 by 1 by 1 MPI processor grid
Created 1 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.3387670 2.3387670 2.3387670)
  create_atoms CPU = 0.000 seconds

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 4000, page size: 100000
  master list distance cutoff = 9.3498742
  ghost atom cutoff = 9.3498742
  binsize = 4.6749371, bins = 1 1 1
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair adp, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
Setting up Verlet run ...
  Unit style    : metal
  Current step  : 0
  Time step     : 0.001
Per MPI rank memory allocation (min/avg/max) = 7.649 | 7.649 | 7.649 Mbytes
Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 
       0        1            0     2.338767            0     2.338767            0     2.338767   -3.9350205    1228678.3    1228678.3    1228678.3    1228678.3    1228678.3            0            0 -8.6903993e-13 
Loop time of 5.01e-07 on 1 procs for 0 steps with 1 atoms

199.6% 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   |            | 5.01e-07   |            |       |100.00

Nlocal:        1.00000 ave           1 max           1 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        511.000 ave         511 max         511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        125.000 ave         125 max         125 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 125
Ave neighs/atom = 125.00000
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -3.93502045697745 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

# Using KIM Simulator Model : Sim_LAMMPS_ADP_WangXuQian_2021_AuRh__SM_066295357485_000
# For Simulator             : LAMMPS 30 Jul 2021
# Running on                : LAMMPS 30 Jul 2021
#
Lattice spacing in x,y,z = 2.3115510 2.3115510 2.3115510
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.3115510 2.3115510 2.3115510)
  1 by 1 by 1 MPI processor grid
Created 1 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.3115510 2.3115510 2.3115510)
  create_atoms CPU = 0.000 seconds

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 4000, page size: 100000
  master list distance cutoff = 9.3498742
  ghost atom cutoff = 9.3498742
  binsize = 4.6749371, bins = 1 1 1
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair adp, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
Setting up Verlet run ...
  Unit style    : metal
  Current step  : 0
  Time step     : 0.001
Per MPI rank memory allocation (min/avg/max) = 7.694 | 7.694 | 7.694 Mbytes
Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 
       0        1            0     2.311551            0     2.311551            0     2.311551   -3.5567558    1527116.6    1527116.6    1527116.6    1527116.6    1527116.6            0            0            0 
Loop time of 1.052e-06 on 1 procs for 0 steps with 1 atoms

190.1% 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   |            | 1.052e-06  |            |       |100.00

Nlocal:        1.00000 ave           1 max           1 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        999.000 ave         999 max         999 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        128.000 ave         128 max         128 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128
Ave neighs/atom = 128.00000
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -3.55675584460711 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

# Using KIM Simulator Model : Sim_LAMMPS_ADP_WangXuQian_2021_AuRh__SM_066295357485_000
# For Simulator             : LAMMPS 30 Jul 2021
# Running on                : LAMMPS 30 Jul 2021
#
Lattice spacing in x,y,z = 2.2830850 2.2830850 2.2830850
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.2830850 2.2830850 2.2830850)
  1 by 1 by 1 MPI processor grid
Created 1 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.2830850 2.2830850 2.2830850)
  create_atoms CPU = 0.000 seconds

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 4000, page size: 100000
  master list distance cutoff = 9.3498742
  ghost atom cutoff = 9.3498742
  binsize = 4.6749371, bins = 1 1 1
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair adp, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
Setting up Verlet run ...
  Unit style    : metal
  Current step  : 0
  Time step     : 0.001
Per MPI rank memory allocation (min/avg/max) = 7.694 | 7.694 | 7.694 Mbytes
Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 
       0        1            0     2.283085            0     2.283085            0     2.283085     -3.07652    1899772.4    1899772.4    1899772.4    1899772.4    1899772.4            0            0 -3.7367527e-12 
Loop time of 5.01e-07 on 1 procs for 0 steps with 1 atoms

199.6% 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   |            | 5.01e-07   |            |       |100.00

Nlocal:        1.00000 ave           1 max           1 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        999.000 ave         999 max         999 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        128.000 ave         128 max         128 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128
Ave neighs/atom = 128.00000
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -3.0765200448633 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

# Using KIM Simulator Model : Sim_LAMMPS_ADP_WangXuQian_2021_AuRh__SM_066295357485_000
# For Simulator             : LAMMPS 30 Jul 2021
# Running on                : LAMMPS 30 Jul 2021
#
Lattice spacing in x,y,z = 2.2532500 2.2532500 2.2532500
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.2532500 2.2532500 2.2532500)
  1 by 1 by 1 MPI processor grid
Created 1 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.2532500 2.2532500 2.2532500)
  create_atoms CPU = 0.000 seconds

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 4000, page size: 100000
  master list distance cutoff = 9.3498742
  ghost atom cutoff = 9.3498742
  binsize = 4.6749371, bins = 1 1 1
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair adp, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
Setting up Verlet run ...
  Unit style    : metal
  Current step  : 0
  Time step     : 0.001
Per MPI rank memory allocation (min/avg/max) = 7.694 | 7.694 | 7.694 Mbytes
Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 
       0        1            0      2.25325            0      2.25325            0      2.25325   -2.4620865    2403255.3    2403255.3    2403255.3    2403255.3    2403255.3            0            0 3.8871604e-12 
Loop time of 4.81e-07 on 1 procs for 0 steps with 1 atoms

207.9% 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   |            | 4.81e-07   |            |       |100.00

Nlocal:        1.00000 ave           1 max           1 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        999.000 ave         999 max         999 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        152.000 ave         152 max         152 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 152
Ave neighs/atom = 152.00000
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -2.4620865136928 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

# Using KIM Simulator Model : Sim_LAMMPS_ADP_WangXuQian_2021_AuRh__SM_066295357485_000
# For Simulator             : LAMMPS 30 Jul 2021
# Running on                : LAMMPS 30 Jul 2021
#
Lattice spacing in x,y,z = 2.2219060 2.2219060 2.2219060
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.2219060 2.2219060 2.2219060)
  1 by 1 by 1 MPI processor grid
Created 1 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.2219060 2.2219060 2.2219060)
  create_atoms CPU = 0.000 seconds

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 4000, page size: 100000
  master list distance cutoff = 9.3498742
  ghost atom cutoff = 9.3498742
  binsize = 4.6749371, bins = 1 1 1
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair adp, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
Setting up Verlet run ...
  Unit style    : metal
  Current step  : 0
  Time step     : 0.001
Per MPI rank memory allocation (min/avg/max) = 7.694 | 7.694 | 7.694 Mbytes
Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 
       0        1            0     2.221906            0     2.221906            0     2.221906   -1.6585563    3097787.7    3097787.7    3097787.7    3097787.7    3097787.7            0            0 -8.1079964e-12 
Loop time of 5.01e-07 on 1 procs for 0 steps with 1 atoms

199.6% 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   |            | 5.01e-07   |            |       |100.00

Nlocal:        1.00000 ave           1 max           1 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        999.000 ave         999 max         999 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        152.000 ave         152 max         152 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 152
Ave neighs/atom = 152.00000
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -1.65855631226641 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

# Using KIM Simulator Model : Sim_LAMMPS_ADP_WangXuQian_2021_AuRh__SM_066295357485_000
# For Simulator             : LAMMPS 30 Jul 2021
# Running on                : LAMMPS 30 Jul 2021
#
Lattice spacing in x,y,z = 2.1888930 2.1888930 2.1888930
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.1888930 2.1888930 2.1888930)
  1 by 1 by 1 MPI processor grid
Created 1 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.1888930 2.1888930 2.1888930)
  create_atoms CPU = 0.000 seconds

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 4000, page size: 100000
  master list distance cutoff = 9.3498742
  ghost atom cutoff = 9.3498742
  binsize = 4.6749371, bins = 1 1 1
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair adp, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
Setting up Verlet run ...
  Unit style    : metal
  Current step  : 0
  Time step     : 0.001
Per MPI rank memory allocation (min/avg/max) = 7.694 | 7.694 | 7.694 Mbytes
Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 
       0        1            0     2.188893            0     2.188893            0     2.188893  -0.59426898    4019381.6    4019381.6    4019381.6    4019381.6    4019381.6            0            0 -4.2402064e-12 
Loop time of 6.11e-07 on 1 procs for 0 steps with 1 atoms

163.7% 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   |            | 6.11e-07   |            |       |100.00

Nlocal:        1.00000 ave           1 max           1 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        999.000 ave         999 max         999 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        170.000 ave         170 max         170 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 170
Ave neighs/atom = 170.00000
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: -0.594268979530986 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

# Using KIM Simulator Model : Sim_LAMMPS_ADP_WangXuQian_2021_AuRh__SM_066295357485_000
# For Simulator             : LAMMPS 30 Jul 2021
# Running on                : LAMMPS 30 Jul 2021
#
Lattice spacing in x,y,z = 2.1540220 2.1540220 2.1540220
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.1540220 2.1540220 2.1540220)
  1 by 1 by 1 MPI processor grid
Created 1 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.1540220 2.1540220 2.1540220)
  create_atoms CPU = 0.000 seconds

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 4000, page size: 100000
  master list distance cutoff = 9.3498742
  ghost atom cutoff = 9.3498742
  binsize = 4.6749371, bins = 1 1 1
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair adp, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
Setting up Verlet run ...
  Unit style    : metal
  Current step  : 0
  Time step     : 0.001
Per MPI rank memory allocation (min/avg/max) = 7.694 | 7.694 | 7.694 Mbytes
Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 
       0        1            0     2.154022            0     2.154022            0     2.154022   0.82099852    5227018.2    5227018.2    5227018.2    5227018.2    5227018.2            0            0 -1.7989147e-11 
Loop time of 5.31e-07 on 1 procs for 0 steps with 1 atoms

188.3% 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   |            | 5.31e-07   |            |       |100.00

Nlocal:        1.00000 ave           1 max           1 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        999.000 ave         999 max         999 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        170.000 ave         170 max         170 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 170
Ave neighs/atom = 170.00000
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: 0.820998517834316 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

# Using KIM Simulator Model : Sim_LAMMPS_ADP_WangXuQian_2021_AuRh__SM_066295357485_000
# For Simulator             : LAMMPS 30 Jul 2021
# Running on                : LAMMPS 30 Jul 2021
#
Lattice spacing in x,y,z = 2.1170730 2.1170730 2.1170730
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.1170730 2.1170730 2.1170730)
  1 by 1 by 1 MPI processor grid
Created 1 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.1170730 2.1170730 2.1170730)
  create_atoms CPU = 0.000 seconds

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 4000, page size: 100000
  master list distance cutoff = 9.3498742
  ghost atom cutoff = 9.3498742
  binsize = 4.6749371, bins = 1 1 1
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair adp, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
Setting up Verlet run ...
  Unit style    : metal
  Current step  : 0
  Time step     : 0.001
Per MPI rank memory allocation (min/avg/max) = 7.694 | 7.694 | 7.694 Mbytes
Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 
       0        1            0     2.117073            0     2.117073            0     2.117073    2.7131482    6835219.7    6835219.7    6835219.7    6835219.7    6835219.7            0            0 1.7867465e-11 
Loop time of 4.91e-07 on 1 procs for 0 steps with 1 atoms

203.7% 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   |            | 4.91e-07   |            |       |100.00

Nlocal:        1.00000 ave           1 max           1 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        999.000 ave         999 max         999 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        182.000 ave         182 max         182 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 182
Ave neighs/atom = 182.00000
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: 2.71314823676629 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

# Using KIM Simulator Model : Sim_LAMMPS_ADP_WangXuQian_2021_AuRh__SM_066295357485_000
# For Simulator             : LAMMPS 30 Jul 2021
# Running on                : LAMMPS 30 Jul 2021
#
Lattice spacing in x,y,z = 2.0777820 2.0777820 2.0777820
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.0777820 2.0777820 2.0777820)
  1 by 1 by 1 MPI processor grid
Created 1 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.0777820 2.0777820 2.0777820)
  create_atoms CPU = 0.000 seconds

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 4000, page size: 100000
  master list distance cutoff = 9.3498742
  ghost atom cutoff = 9.3498742
  binsize = 4.6749371, bins = 1 1 1
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair adp, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
Setting up Verlet run ...
  Unit style    : metal
  Current step  : 0
  Time step     : 0.001
Per MPI rank memory allocation (min/avg/max) = 7.694 | 7.694 | 7.694 Mbytes
Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 
       0        1            0     2.077782            0     2.077782            0     2.077782    5.2550328    8960512.4    8960512.4    8960512.4    8960512.4    8960512.4            0            0 -4.3377919e-12 
Loop time of 5.1e-07 on 1 procs for 0 steps with 1 atoms

196.1% 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   |            | 5.1e-07    |            |       |100.00

Nlocal:        1.00000 ave           1 max           1 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        999.000 ave         999 max         999 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        194.000 ave         194 max         194 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 194
Ave neighs/atom = 194.00000
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: 5.25503275495653 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

# Using KIM Simulator Model : Sim_LAMMPS_ADP_WangXuQian_2021_AuRh__SM_066295357485_000
# For Simulator             : LAMMPS 30 Jul 2021
# Running on                : LAMMPS 30 Jul 2021
#
Lattice spacing in x,y,z = 2.0358310 2.0358310 2.0358310
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.0358310 2.0358310 2.0358310)
  1 by 1 by 1 MPI processor grid
Created 1 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (2.0358310 2.0358310 2.0358310)
  create_atoms CPU = 0.000 seconds

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 4000, page size: 100000
  master list distance cutoff = 9.3498742
  ghost atom cutoff = 9.3498742
  binsize = 4.6749371, bins = 1 1 1
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair adp, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
Setting up Verlet run ...
  Unit style    : metal
  Current step  : 0
  Time step     : 0.001
Per MPI rank memory allocation (min/avg/max) = 7.694 | 7.694 | 7.694 Mbytes
Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 
       0        1            0     2.035831            0     2.035831            0     2.035831    8.6785893     11758713     11758713     11758713     11758713     11758713            0            0 -2.6351505e-12 
Loop time of 4.91e-07 on 1 procs for 0 steps with 1 atoms

203.7% 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   |            | 4.91e-07   |            |       |100.00

Nlocal:        1.00000 ave           1 max           1 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        999.000 ave         999 max         999 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        218.000 ave         218 max         218 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218
Ave neighs/atom = 218.00000
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: 8.67858932412414 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

# Using KIM Simulator Model : Sim_LAMMPS_ADP_WangXuQian_2021_AuRh__SM_066295357485_000
# For Simulator             : LAMMPS 30 Jul 2021
# Running on                : LAMMPS 30 Jul 2021
#
Lattice spacing in x,y,z = 1.9908350 1.9908350 1.9908350
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (1.9908350 1.9908350 1.9908350)
  1 by 1 by 1 MPI processor grid
Created 1 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (1.9908350 1.9908350 1.9908350)
  create_atoms CPU = 0.000 seconds

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 4000, page size: 100000
  master list distance cutoff = 9.3498742
  ghost atom cutoff = 9.3498742
  binsize = 4.6749371, bins = 1 1 1
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair adp, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:964)
Setting up Verlet run ...
  Unit style    : metal
  Current step  : 0
  Time step     : 0.001
Per MPI rank memory allocation (min/avg/max) = 7.694 | 7.694 | 7.694 Mbytes
Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 
       0        1            0     1.990835            0     1.990835            0     1.990835    13.297854     15444191     15444191     15444191     15444191     15444191            0            0 8.4536848e-12 
Loop time of 5.01e-07 on 1 procs for 0 steps with 1 atoms

199.6% 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   |            | 5.01e-07   |            |       |100.00

Nlocal:        1.00000 ave           1 max           1 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        999.000 ave         999 max         999 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        230.000 ave         230 max         230 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 230
Ave neighs/atom = 230.00000
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: 13.2978537173245 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

# Using KIM Simulator Model : Sim_LAMMPS_ADP_WangXuQian_2021_AuRh__SM_066295357485_000
# For Simulator             : LAMMPS 30 Jul 2021
# Running on                : LAMMPS 30 Jul 2021
#
Lattice spacing in x,y,z = 1.9423160 1.9423160 1.9423160
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (1.9423160 1.9423160 1.9423160)
  1 by 1 by 1 MPI processor grid
Created 1 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (1.9423160 1.9423160 1.9423160)
  create_atoms CPU = 0.000 seconds

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 4000, page size: 100000
  master list distance cutoff = 9.3498742
  ghost atom cutoff = 9.3498742
  binsize = 4.6749371, bins = 1 1 1
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair adp, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:964)
Setting up Verlet run ...
  Unit style    : metal
  Current step  : 0
  Time step     : 0.001
Per MPI rank memory allocation (min/avg/max) = 7.694 | 7.694 | 7.694 Mbytes
Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 
       0        1            0     1.942316            0     1.942316            0     1.942316     19.54352     20307806     20307806     20307806     20307806     20307806            0            0 -5.1584575e-11 
Loop time of 4.81e-07 on 1 procs for 0 steps with 1 atoms

207.9% 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   |            | 4.81e-07   |            |       |100.00

Nlocal:        1.00000 ave           1 max           1 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        999.000 ave         999 max         999 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        230.000 ave         230 max         230 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 230
Ave neighs/atom = 230.00000
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: 19.5435195946839 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

# Using KIM Simulator Model : Sim_LAMMPS_ADP_WangXuQian_2021_AuRh__SM_066295357485_000
# For Simulator             : LAMMPS 30 Jul 2021
# Running on                : LAMMPS 30 Jul 2021
#
Lattice spacing in x,y,z = 1.8896760 1.8896760 1.8896760
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (1.8896760 1.8896760 1.8896760)
  1 by 1 by 1 MPI processor grid
Created 1 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (1.8896760 1.8896760 1.8896760)
  create_atoms CPU = 0.000 seconds

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 4000, page size: 100000
  master list distance cutoff = 9.3498742
  ghost atom cutoff = 9.3498742
  binsize = 4.6749371, bins = 1 1 1
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair adp, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:964)
Setting up Verlet run ...
  Unit style    : metal
  Current step  : 0
  Time step     : 0.001
Per MPI rank memory allocation (min/avg/max) = 7.694 | 7.694 | 7.694 Mbytes
Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 
       0        1            0     1.889676            0     1.889676            0     1.889676    28.008296     26745292     26745292     26745292     26745292     26745292            0            0 4.2836296e-11 
Loop time of 4.91e-07 on 1 procs for 0 steps with 1 atoms

203.7% 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   |            | 4.91e-07   |            |       |100.00

Nlocal:        1.00000 ave           1 max           1 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        999.000 ave         999 max         999 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        242.000 ave         242 max         242 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 242
Ave neighs/atom = 242.00000
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: 28.0082963487997 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

# Using KIM Simulator Model : Sim_LAMMPS_ADP_WangXuQian_2021_AuRh__SM_066295357485_000
# For Simulator             : LAMMPS 30 Jul 2021
# Running on                : LAMMPS 30 Jul 2021
#
Lattice spacing in x,y,z = 1.8321490 1.8321490 1.8321490
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (1.8321490 1.8321490 1.8321490)
  1 by 1 by 1 MPI processor grid
Created 1 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (1.8321490 1.8321490 1.8321490)
  create_atoms CPU = 0.000 seconds

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 4000, page size: 100000
  master list distance cutoff = 9.3498742
  ghost atom cutoff = 9.3498742
  binsize = 4.6749371, bins = 1 1 1
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair adp, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:964)
Setting up Verlet run ...
  Unit style    : metal
  Current step  : 0
  Time step     : 0.001
Per MPI rank memory allocation (min/avg/max) = 7.764 | 7.764 | 7.764 Mbytes
Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 
       0        1            0     1.832149            0     1.832149            0     1.832149    39.512551     35306259     35306259     35306259     35306259     35306259            0            0 -5.4229986e-12 
Loop time of 5.01e-07 on 1 procs for 0 steps with 1 atoms

199.6% 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   |            | 5.01e-07   |            |       |100.00

Nlocal:        1.00000 ave           1 max           1 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        1727.00 ave        1727 max        1727 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        293.000 ave         293 max         293 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 293
Ave neighs/atom = 293.00000
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: 39.5125514791396 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

# Using KIM Simulator Model : Sim_LAMMPS_ADP_WangXuQian_2021_AuRh__SM_066295357485_000
# For Simulator             : LAMMPS 30 Jul 2021
# Running on                : LAMMPS 30 Jul 2021
#
Lattice spacing in x,y,z = 1.7687320 1.7687320 1.7687320
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (1.7687320 1.7687320 1.7687320)
  1 by 1 by 1 MPI processor grid
Created 1 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (1.7687320 1.7687320 1.7687320)
  create_atoms CPU = 0.000 seconds

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 4000, page size: 100000
  master list distance cutoff = 9.3498742
  ghost atom cutoff = 9.3498742
  binsize = 4.6749371, bins = 1 1 1
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair adp, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:964)
Setting up Verlet run ...
  Unit style    : metal
  Current step  : 0
  Time step     : 0.001
Per MPI rank memory allocation (min/avg/max) = 7.764 | 7.764 | 7.764 Mbytes
Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 
       0        1            0     1.768732            0     1.768732            0     1.768732    55.249909     47059259     47059259     47059259     47059259     47059259            0            0 -2.0895263e-10 
Loop time of 5.21e-07 on 1 procs for 0 steps with 1 atoms

191.9% 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   |            | 5.21e-07   |            |       |100.00

Nlocal:        1.00000 ave           1 max           1 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        1727.00 ave        1727 max        1727 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        309.000 ave         309 max         309 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 309
Ave neighs/atom = 309.00000
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: 55.2499089006708 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

# Using KIM Simulator Model : Sim_LAMMPS_ADP_WangXuQian_2021_AuRh__SM_066295357485_000
# For Simulator             : LAMMPS 30 Jul 2021
# Running on                : LAMMPS 30 Jul 2021
#
Lattice spacing in x,y,z = 1.6980830 1.6980830 1.6980830
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (1.6980830 1.6980830 1.6980830)
  1 by 1 by 1 MPI processor grid
Created 1 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (1.6980830 1.6980830 1.6980830)
  create_atoms CPU = 0.000 seconds

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 4000, page size: 100000
  master list distance cutoff = 9.3498742
  ghost atom cutoff = 9.3498742
  binsize = 4.6749371, bins = 1 1 1
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair adp, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:964)
Setting up Verlet run ...
  Unit style    : metal
  Current step  : 0
  Time step     : 0.001
Per MPI rank memory allocation (min/avg/max) = 7.764 | 7.764 | 7.764 Mbytes
Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 
       0        1            0     1.698083            0     1.698083            0     1.698083    77.129337     63999046     63999046     63999046     63999046     63999046            0            0 1.1537817e-10 
Loop time of 4.91e-07 on 1 procs for 0 steps with 1 atoms

203.7% 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   |            | 4.91e-07   |            |       |100.00

Nlocal:        1.00000 ave           1 max           1 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        1727.00 ave        1727 max        1727 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        369.000 ave         369 max         369 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 369
Ave neighs/atom = 369.00000
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: 77.1293374949462 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

# Using KIM Simulator Model : Sim_LAMMPS_ADP_WangXuQian_2021_AuRh__SM_066295357485_000
# For Simulator             : LAMMPS 30 Jul 2021
# Running on                : LAMMPS 30 Jul 2021
#
Lattice spacing in x,y,z = 1.6183360 1.6183360 1.6183360
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (1.6183360 1.6183360 1.6183360)
  1 by 1 by 1 MPI processor grid
Created 1 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (1.6183360 1.6183360 1.6183360)
  create_atoms CPU = 0.000 seconds

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 4000, page size: 100000
  master list distance cutoff = 9.3498742
  ghost atom cutoff = 9.3498742
  binsize = 4.6749371, bins = 1 1 1
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair adp, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:964)
Setting up Verlet run ...
  Unit style    : metal
  Current step  : 0
  Time step     : 0.001
Per MPI rank memory allocation (min/avg/max) = 7.764 | 7.764 | 7.764 Mbytes
Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 
       0        1            0     1.618336            0     1.618336            0     1.618336    108.09367     89885918     89885918     89885918     89885918     89885918            0            0 -4.5115208e-10 
Loop time of 4.8e-07 on 1 procs for 0 steps with 1 atoms

208.3% 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   |            | 4.8e-07    |            |       |100.00

Nlocal:        1.00000 ave           1 max           1 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        1727.00 ave        1727 max        1727 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        399.000 ave         399 max         399 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 399
Ave neighs/atom = 399.00000
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: 108.093666785444 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

# Using KIM Simulator Model : Sim_LAMMPS_ADP_WangXuQian_2021_AuRh__SM_066295357485_000
# For Simulator             : LAMMPS 30 Jul 2021
# Running on                : LAMMPS 30 Jul 2021
#
Lattice spacing in x,y,z = 1.5267970 1.5267970 1.5267970
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (1.5267970 1.5267970 1.5267970)
  1 by 1 by 1 MPI processor grid
Created 1 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (1.5267970 1.5267970 1.5267970)
  create_atoms CPU = 0.000 seconds

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 4000, page size: 100000
  master list distance cutoff = 9.3498742
  ghost atom cutoff = 9.3498742
  binsize = 4.6749371, bins = 1 1 1
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair adp, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:964)
Setting up Verlet run ...
  Unit style    : metal
  Current step  : 0
  Time step     : 0.001
Per MPI rank memory allocation (min/avg/max) = 7.840 | 7.840 | 7.840 Mbytes
Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 
       0        1            0     1.526797            0     1.526797            0     1.526797    154.72547 1.3964063e+08 1.3964063e+08 1.3964063e+08 1.3964063e+08 1.3964063e+08            0            0 1.1244994e-10 
Loop time of 4.91e-07 on 1 procs for 0 steps with 1 atoms

203.7% 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   |            | 4.91e-07   |            |       |100.00

Nlocal:        1.00000 ave           1 max           1 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2743.00 ave        2743 max        2743 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        474.000 ave         474 max         474 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 474
Ave neighs/atom = 474.00000
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: 154.725472908261 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

# Using KIM Simulator Model : Sim_LAMMPS_ADP_WangXuQian_2021_AuRh__SM_066295357485_000
# For Simulator             : LAMMPS 30 Jul 2021
# Running on                : LAMMPS 30 Jul 2021
#
Lattice spacing in x,y,z = 1.4193630 1.4193630 1.4193630
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (1.4193630 1.4193630 1.4193630)
  1 by 1 by 1 MPI processor grid
Created 1 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (1.4193630 1.4193630 1.4193630)
  create_atoms CPU = 0.000 seconds

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 4000, page size: 100000
  master list distance cutoff = 9.3498742
  ghost atom cutoff = 9.3498742
  binsize = 4.6749371, bins = 1 1 1
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair adp, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:964)
Setting up Verlet run ...
  Unit style    : metal
  Current step  : 0
  Time step     : 0.001
Per MPI rank memory allocation (min/avg/max) = 7.840 | 7.840 | 7.840 Mbytes
Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 
       0        1            0     1.419363            0     1.419363            0     1.419363    234.08989 2.4232722e+08 2.4232722e+08 2.4232722e+08 2.4232722e+08 2.4232722e+08            0            0 3.4408317e-10 
Loop time of 4.91e-07 on 1 procs for 0 steps with 1 atoms

203.7% 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   |            | 4.91e-07   |            |       |100.00

Nlocal:        1.00000 ave           1 max           1 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2743.00 ave        2743 max        2743 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        606.000 ave         606 max         606 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 606
Ave neighs/atom = 606.00000
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: 234.089893664396 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

# Using KIM Simulator Model : Sim_LAMMPS_ADP_WangXuQian_2021_AuRh__SM_066295357485_000
# For Simulator             : LAMMPS 30 Jul 2021
# Running on                : LAMMPS 30 Jul 2021
#
Lattice spacing in x,y,z = 1.2893300 1.2893300 1.2893300
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (1.2893300 1.2893300 1.2893300)
  1 by 1 by 1 MPI processor grid
Created 1 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (1.2893300 1.2893300 1.2893300)
  create_atoms CPU = 0.000 seconds

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 4000, page size: 100000
  master list distance cutoff = 9.3498742
  ghost atom cutoff = 9.3498742
  binsize = 4.6749371, bins = 1 1 1
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair adp, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:964)
Setting up Verlet run ...
  Unit style    : metal
  Current step  : 0
  Time step     : 0.001
Per MPI rank memory allocation (min/avg/max) = 7.930 | 7.930 | 7.930 Mbytes
Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 
       0        1            0      1.28933            0      1.28933            0      1.28933     383.4408 4.6831722e+08 4.6831722e+08 4.6831722e+08 4.6831722e+08 4.6831722e+08            0            0 -4.7570408e-09 
Loop time of 4.91e-07 on 1 procs for 0 steps with 1 atoms

203.7% 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   |            | 4.91e-07   |            |       |100.00

Nlocal:        1.00000 ave           1 max           1 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4095.00 ave        4095 max        4095 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        787.000 ave         787 max         787 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 787
Ave neighs/atom = 787.00000
Neighbor list builds = 0
Dangerous builds = 0
Cohesive energy: 383.44079713292 eV/atom
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task
Total wall time: 0:00:01