# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 2.8809778466820717*${_u_distance}
variable latticeconst_converted equal 2.8809778466820717*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.88097784668207
Lattice spacing in x,y,z = 2.8809778 2.8809778 2.8809778
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.809778 28.809778 28.809778)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.809778 28.809778 28.809778)
  create_atoms CPU = 0.004 seconds

variable mass_converted equal 51.9961*${_u_mass}
variable mass_converted equal 51.9961*1

kim_interactions Cr

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

kim interactions Cr
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_LeeBaskesKim_2001_Cr__MO_134550636109_000
pair_coeff * * Cr
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 51.9961

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 23912.2122169252    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23912.2122169252/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23912.2122169252/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23912.2122169252/(1*1*${_u_distance})
variable      V0_metal equal 23912.2122169252/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23912.2122169252*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23912.2122169252 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001

variable temp_converted equal 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 333.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

# print to logfile every 1000 timesteps
thermo_style  custom step etotal v_etotal_metal pe v_pe_metal               temp v_T_metal vol v_V_metal press v_P_metal
thermo        1000

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000

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

@Article{tadmor:elliott:2011,
 author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker},
 title = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels},
 journal = {{JOM}},
 year =    2011,
 volume =  63,
 number =  17,
 pages =   {17},
 doi =     {10.1007/s11837-011-0102-6}
}

- OpenKIM potential: https://openkim.org/cite/MO_134550636109_000#item-citation

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: 2000, page size: 100000
  master list distance cutoff = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0    -8113.917    -8113.917        -8200        -8200       333.15       333.15    23912.212    23912.212    3845.1699    3845.1699 
    1000   -8019.8942   -8019.8942   -8110.0246   -8110.0246    348.81407    348.81407    24073.187    24073.187     3113.907     3113.907 
Loop time of 97.86 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.883 ns/day, 27.183 hours/ns, 10.219 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 97.361     | 97.361     | 97.361     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078059   | 0.078059   | 0.078059   |   0.0 |  0.08
Output  | 0.0002607  | 0.0002607  | 0.0002607  |   0.0 |  0.00
Modify  | 0.36199    | 0.36199    | 0.36199    |   0.0 |  0.37
Other   |            | 0.05829    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      116000.0 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58.000000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -8019.8942   -8019.8942   -8110.0246   -8110.0246    348.81407    348.81407    24073.187    24073.187     3113.907     3113.907 
    2000   -8022.5985   -8022.5985   -8104.0895   -8104.0895    315.37843    315.37843      24076.1      24076.1    2985.1545    2985.1545 
Loop time of 99.6995 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.867 ns/day, 27.694 hours/ns, 10.030 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 99.215     | 99.215     | 99.215     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07647    | 0.07647    | 0.07647    |   0.0 |  0.08
Output  | 0.00018744 | 0.00018744 | 0.00018744 |   0.0 |  0.00
Modify  | 0.35002    | 0.35002    | 0.35002    |   0.0 |  0.35
Other   |            | 0.0579     |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2954.00 ave        2954 max        2954 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      116246.0 ave      116246 max      116246 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116246
Ave neighs/atom = 58.123000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -8022.5985   -8022.5985   -8104.0895   -8104.0895    315.37843    315.37843      24076.1      24076.1    2985.1545    2985.1545 
    3000   -8021.8733   -8021.8733   -8109.8635   -8109.8635    340.53143    340.53143    24090.333    24090.333    1520.0242    1520.0242 
Loop time of 101.627 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.850 ns/day, 28.230 hours/ns, 9.840 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 101.13     | 101.13     | 101.13     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076563   | 0.076563   | 0.076563   |   0.0 |  0.08
Output  | 0.00018874 | 0.00018874 | 0.00018874 |   0.0 |  0.00
Modify  | 0.36118    | 0.36118    | 0.36118    |   0.0 |  0.36
Other   |            | 0.05837    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2942.00 ave        2942 max        2942 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      116354.0 ave      116354 max      116354 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116354
Ave neighs/atom = 58.177000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -8021.8733   -8021.8733   -8109.8635   -8109.8635    340.53143    340.53143    24090.333    24090.333    1520.0242    1520.0242 
    4000   -8021.5085   -8021.5085   -8109.2049   -8109.2049    339.39397    339.39397     24096.25     24096.25    1118.5731    1118.5731 
Loop time of 99.1589 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.871 ns/day, 27.544 hours/ns, 10.085 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 98.673     | 98.673     | 98.673     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075804   | 0.075804   | 0.075804   |   0.0 |  0.08
Output  | 0.00019023 | 0.00019023 | 0.00019023 |   0.0 |  0.00
Modify  | 0.35212    | 0.35212    | 0.35212    |   0.0 |  0.36
Other   |            | 0.05779    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2943.00 ave        2943 max        2943 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      116270.0 ave      116270 max      116270 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116270
Ave neighs/atom = 58.135000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -8021.5085   -8021.5085   -8109.2049   -8109.2049    339.39397    339.39397     24096.25     24096.25    1118.5731    1118.5731 
    5000   -8022.7564   -8022.7564   -8105.0673   -8105.0673    318.55162    318.55162    24091.151    24091.151       1801.2       1801.2 
Loop time of 101.399 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.852 ns/day, 28.167 hours/ns, 9.862 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 100.9      | 100.9      | 100.9      |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076539   | 0.076539   | 0.076539   |   0.0 |  0.08
Output  | 0.00015555 | 0.00015555 | 0.00015555 |   0.0 |  0.00
Modify  | 0.36236    | 0.36236    | 0.36236    |   0.0 |  0.36
Other   |            | 0.05846    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2943.00 ave        2943 max        2943 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      116328.0 ave      116328 max      116328 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116328
Ave neighs/atom = 58.164000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.951762519376, Press = 445.749190085599
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -8022.7564   -8022.7564   -8105.0673   -8105.0673    318.55162    318.55162    24091.151    24091.151       1801.2       1801.2 
    6000   -8020.7821   -8020.7821   -8108.3159   -8108.3159    338.76483    338.76483    24089.771    24089.771    1806.4487    1806.4487 
Loop time of 100.226 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.862 ns/day, 27.841 hours/ns, 9.977 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 99.72      | 99.72      | 99.72      |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076133   | 0.076133   | 0.076133   |   0.0 |  0.08
Output  | 0.00015636 | 0.00015636 | 0.00015636 |   0.0 |  0.00
Modify  | 0.37252    | 0.37252    | 0.37252    |   0.0 |  0.37
Other   |            | 0.05727    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2950.00 ave        2950 max        2950 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      116332.0 ave      116332 max      116332 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116332
Ave neighs/atom = 58.166000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.635288203015, Press = 89.2943069396457
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -8020.7821   -8020.7821   -8108.3159   -8108.3159    338.76483    338.76483    24089.771    24089.771    1806.4487    1806.4487 
    7000   -8025.7399   -8025.7399   -8110.6859   -8110.6859    328.74955    328.74955    24105.931    24105.931     109.6561     109.6561 
Loop time of 102.616 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.842 ns/day, 28.504 hours/ns, 9.745 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 102.09     | 102.09     | 102.09     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077051   | 0.077051   | 0.077051   |   0.0 |  0.08
Output  | 0.00019404 | 0.00019404 | 0.00019404 |   0.0 |  0.00
Modify  | 0.38654    | 0.38654    | 0.38654    |   0.0 |  0.38
Other   |            | 0.05823    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2943.00 ave        2943 max        2943 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      116274.0 ave      116274 max      116274 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116274
Ave neighs/atom = 58.137000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 331.948275792409, Press = 63.1817787212608
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -8025.7399   -8025.7399   -8110.6859   -8110.6859    328.74955    328.74955    24105.931    24105.931     109.6561     109.6561 
    8000   -8020.4706   -8020.4706   -8106.1401   -8106.1401    331.54987    331.54987    24118.592    24118.592   -376.91213   -376.91213 
Loop time of 101.008 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.855 ns/day, 28.058 hours/ns, 9.900 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 100.5      | 100.5      | 100.5      |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077343   | 0.077343   | 0.077343   |   0.0 |  0.08
Output  | 0.00015293 | 0.00015293 | 0.00015293 |   0.0 |  0.00
Modify  | 0.37676    | 0.37676    | 0.37676    |   0.0 |  0.37
Other   |            | 0.05773    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2949.00 ave        2949 max        2949 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      116248.0 ave      116248 max      116248 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116248
Ave neighs/atom = 58.124000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 331.945534548673, Press = 19.978121470362
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -8020.4706   -8020.4706   -8106.1401   -8106.1401    331.54987    331.54987    24118.592    24118.592   -376.91213   -376.91213 
    9000   -8025.1243   -8025.1243   -8110.0942   -8110.0942    328.84226    328.84226    24117.376    24117.376   -742.49274   -742.49274 
Loop time of 102.355 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.844 ns/day, 28.432 hours/ns, 9.770 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 101.83     | 101.83     | 101.83     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077651   | 0.077651   | 0.077651   |   0.0 |  0.08
Output  | 0.00015587 | 0.00015587 | 0.00015587 |   0.0 |  0.00
Modify  | 0.38457    | 0.38457    | 0.38457    |   0.0 |  0.38
Other   |            | 0.05883    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2945.00 ave        2945 max        2945 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      116242.0 ave      116242 max      116242 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116242
Ave neighs/atom = 58.121000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 331.654413723853, Press = 9.95143558018654
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -8025.1243   -8025.1243   -8110.0942   -8110.0942    328.84226    328.84226    24117.376    24117.376   -742.49274   -742.49274 
   10000   -8021.2526   -8021.2526   -8105.5888   -8105.5888    326.38951    326.38951    24137.342    24137.342   -1913.0637   -1913.0637 
Loop time of 101.442 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.852 ns/day, 28.178 hours/ns, 9.858 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 100.92     | 100.92     | 100.92     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07749    | 0.07749    | 0.07749    |   0.0 |  0.08
Output  | 0.00015471 | 0.00015471 | 0.00015471 |   0.0 |  0.00
Modify  | 0.38175    | 0.38175    | 0.38175    |   0.0 |  0.38
Other   |            | 0.0581     |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2946.00 ave        2946 max        2946 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      116230.0 ave      116230 max      116230 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116230
Ave neighs/atom = 58.115000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 331.899970717012, Press = 7.42554503607546
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -8021.2526   -8021.2526   -8105.5888   -8105.5888    326.38951    326.38951    24137.342    24137.342   -1913.0637   -1913.0637 
   11000   -8020.2196   -8020.2196   -8108.8871   -8108.8871    343.15249    343.15249     24147.61     24147.61   -2764.3196   -2764.3196 
Loop time of 101.797 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.849 ns/day, 28.277 hours/ns, 9.823 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 101.28     | 101.28     | 101.28     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076632   | 0.076632   | 0.076632   |   0.0 |  0.08
Output  | 0.00020544 | 0.00020544 | 0.00020544 |   0.0 |  0.00
Modify  | 0.38036    | 0.38036    | 0.38036    |   0.0 |  0.37
Other   |            | 0.05832    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2942.00 ave        2942 max        2942 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      116226.0 ave      116226 max      116226 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116226
Ave neighs/atom = 58.113000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.304501697181, Press = 2.42977055155453
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -8020.2196   -8020.2196   -8108.8871   -8108.8871    343.15249    343.15249     24147.61     24147.61   -2764.3196   -2764.3196 
   12000    -8021.079    -8021.079   -8107.4848   -8107.4848    334.39942    334.39942    24142.361    24142.361   -2262.6322   -2262.6322 
Loop time of 99.9147 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.865 ns/day, 27.754 hours/ns, 10.009 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 99.408     | 99.408     | 99.408     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0764     | 0.0764     | 0.0764     |   0.0 |  0.08
Output  | 0.00015548 | 0.00015548 | 0.00015548 |   0.0 |  0.00
Modify  | 0.37223    | 0.37223    | 0.37223    |   0.0 |  0.37
Other   |            | 0.05792    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2944.00 ave        2944 max        2944 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      116238.0 ave      116238 max      116238 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116238
Ave neighs/atom = 58.119000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.94624765202, Press = -3.7380077136493
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000    -8021.079    -8021.079   -8107.4848   -8107.4848    334.39942    334.39942    24142.361    24142.361   -2262.6322   -2262.6322 
   13000   -8021.7805   -8021.7805   -8106.4968   -8106.4968      327.861      327.861    24155.199    24155.199   -3248.4248   -3248.4248 
Loop time of 100.903 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.856 ns/day, 28.029 hours/ns, 9.911 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 100.39     | 100.39     | 100.39     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076715   | 0.076715   | 0.076715   |   0.0 |  0.08
Output  | 0.00019266 | 0.00019266 | 0.00019266 |   0.0 |  0.00
Modify  | 0.37718    | 0.37718    | 0.37718    |   0.0 |  0.37
Other   |            | 0.05814    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2946.00 ave        2946 max        2946 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      116250.0 ave      116250 max      116250 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116250
Ave neighs/atom = 58.125000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.923792817759, Press = -9.1279301881007
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -8021.7805   -8021.7805   -8106.4968   -8106.4968      327.861      327.861    24155.199    24155.199   -3248.4248   -3248.4248 
   14000   -8020.9971   -8020.9971   -8107.7488   -8107.7488    335.73798    335.73798    24151.382    24151.382   -3002.6393   -3002.6393 
Loop time of 102.018 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.847 ns/day, 28.338 hours/ns, 9.802 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 101.5      | 101.5      | 101.5      |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077028   | 0.077028   | 0.077028   |   0.0 |  0.08
Output  | 0.00016073 | 0.00016073 | 0.00016073 |   0.0 |  0.00
Modify  | 0.37847    | 0.37847    | 0.37847    |   0.0 |  0.37
Other   |            | 0.05795    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2944.00 ave        2944 max        2944 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      116224.0 ave      116224 max      116224 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116224
Ave neighs/atom = 58.112000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.744493147645, Press = -10.7541211452386
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -8020.9971   -8020.9971   -8107.7488   -8107.7488    335.73798    335.73798    24151.382    24151.382   -3002.6393   -3002.6393 
   15000   -8022.7218   -8022.7218   -8109.4557   -8109.4557    335.66914    335.66914    24117.143    24117.143   -594.95404   -594.95404 
Loop time of 101.224 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.854 ns/day, 28.118 hours/ns, 9.879 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 100.71     | 100.71     | 100.71     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076787   | 0.076787   | 0.076787   |   0.0 |  0.08
Output  | 0.00037167 | 0.00037167 | 0.00037167 |   0.0 |  0.00
Modify  | 0.3794     | 0.3794     | 0.3794     |   0.0 |  0.37
Other   |            | 0.05821    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2944.00 ave        2944 max        2944 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      116212.0 ave      116212 max      116212 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116212
Ave neighs/atom = 58.106000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.778097469041, Press = -5.00340680549312
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -8022.7218   -8022.7218   -8109.4557   -8109.4557    335.66914    335.66914    24117.143    24117.143   -594.95404   -594.95404 
   16000   -8021.4734   -8021.4734   -8106.4004   -8106.4004    328.67633    328.67633    24104.517    24104.517    961.24531    961.24531 
Loop time of 101.173 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.854 ns/day, 28.104 hours/ns, 9.884 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 100.66     | 100.66     | 100.66     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077224   | 0.077224   | 0.077224   |   0.0 |  0.08
Output  | 0.00015241 | 0.00015241 | 0.00015241 |   0.0 |  0.00
Modify  | 0.37676    | 0.37676    | 0.37676    |   0.0 |  0.37
Other   |            | 0.05812    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2943.00 ave        2943 max        2943 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      116240.0 ave      116240 max      116240 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116240
Ave neighs/atom = 58.120000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.948792431453, Press = -2.71771314852301
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -8021.4734   -8021.4734   -8106.4004   -8106.4004    328.67633    328.67633    24104.517    24104.517    961.24531    961.24531 
   17000   -8023.5807   -8023.5807     -8109.74     -8109.74    333.44512    333.44512    24094.067    24094.067    1164.5271    1164.5271 
Loop time of 100.621 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.859 ns/day, 27.950 hours/ns, 9.938 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 100.12     | 100.12     | 100.12     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075622   | 0.075622   | 0.075622   |   0.0 |  0.08
Output  | 0.00015266 | 0.00015266 | 0.00015266 |   0.0 |  0.00
Modify  | 0.37133    | 0.37133    | 0.37133    |   0.0 |  0.37
Other   |            | 0.05751    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2943.00 ave        2943 max        2943 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      116246.0 ave      116246 max      116246 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116246
Ave neighs/atom = 58.123000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.191457251117, Press = -2.37360057690419
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -8023.5807   -8023.5807     -8109.74     -8109.74    333.44512    333.44512    24094.067    24094.067    1164.5271    1164.5271 
   18000   -8025.5205   -8025.5205   -8111.3896   -8111.3896    332.32246    332.32246    24084.224    24084.224    1687.5146    1687.5146 
Loop time of 98.5652 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.877 ns/day, 27.379 hours/ns, 10.146 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 98.069     | 98.069     | 98.069     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074991   | 0.074991   | 0.074991   |   0.0 |  0.08
Output  | 0.00015322 | 0.00015322 | 0.00015322 |   0.0 |  0.00
Modify  | 0.36418    | 0.36418    | 0.36418    |   0.0 |  0.37
Other   |            | 0.05717    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2947.00 ave        2947 max        2947 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      116244.0 ave      116244 max      116244 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116244
Ave neighs/atom = 58.122000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.161340976176, Press = -1.69709300041044
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -8025.5205   -8025.5205   -8111.3896   -8111.3896    332.32246    332.32246    24084.224    24084.224    1687.5146    1687.5146 
   19000   -8020.9027   -8020.9027   -8106.6783   -8106.6783    331.96053    331.96053    24056.567    24056.567     4439.937     4439.937 
Loop time of 99.5782 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.868 ns/day, 27.661 hours/ns, 10.042 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 99.075     | 99.075     | 99.075     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075614   | 0.075614   | 0.075614   |   0.0 |  0.08
Output  | 0.00018889 | 0.00018889 | 0.00018889 |   0.0 |  0.00
Modify  | 0.36918    | 0.36918    | 0.36918    |   0.0 |  0.37
Other   |            | 0.05818    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2945.00 ave        2945 max        2945 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      116242.0 ave      116242 max      116242 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116242
Ave neighs/atom = 58.121000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.082525439133, Press = -3.14805034986487
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -8020.9027   -8020.9027   -8106.6783   -8106.6783    331.96053    331.96053    24056.567    24056.567     4439.937     4439.937 
   20000   -8022.6184   -8022.6184   -8109.8572   -8109.8572    337.62312    337.62312    24064.953    24064.953    3345.1173    3345.1173 
Loop time of 100.049 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.864 ns/day, 27.791 hours/ns, 9.995 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 99.542     | 99.542     | 99.542     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07614    | 0.07614    | 0.07614    |   0.0 |  0.08
Output  | 0.00015235 | 0.00015235 | 0.00015235 |   0.0 |  0.00
Modify  | 0.3731     | 0.3731     | 0.3731     |   0.0 |  0.37
Other   |            | 0.05733    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2942.00 ave        2942 max        2942 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      116292.0 ave      116292 max      116292 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116292
Ave neighs/atom = 58.146000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.985210924586, Press = 0.698283555809136
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -8022.6184   -8022.6184   -8109.8572   -8109.8572    337.62312    337.62312    24064.953    24064.953    3345.1173    3345.1173 
   21000   -8023.1726   -8023.1726   -8108.5017   -8108.5017    330.23237    330.23237    24082.258    24082.258    2134.6256    2134.6256 
Loop time of 99.9209 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.865 ns/day, 27.756 hours/ns, 10.008 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 99.414     | 99.414     | 99.414     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076656   | 0.076656   | 0.076656   |   0.0 |  0.08
Output  | 0.00015527 | 0.00015527 | 0.00015527 |   0.0 |  0.00
Modify  | 0.37257    | 0.37257    | 0.37257    |   0.0 |  0.37
Other   |            | 0.05762    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2950.00 ave        2950 max        2950 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      116248.0 ave      116248 max      116248 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116248
Ave neighs/atom = 58.124000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.086166619524, Press = 1.98067256338236
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -8023.1726   -8023.1726   -8108.5017   -8108.5017    330.23237    330.23237    24082.258    24082.258    2134.6256    2134.6256 
   22000   -8017.0629   -8017.0629   -8107.6927   -8107.6927    350.74693    350.74693    24087.595    24087.595    2159.2846    2159.2846 
Loop time of 100.521 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.860 ns/day, 27.922 hours/ns, 9.948 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 100.01     | 100.01     | 100.01     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077047   | 0.077047   | 0.077047   |   0.0 |  0.08
Output  | 0.00015334 | 0.00015334 | 0.00015334 |   0.0 |  0.00
Modify  | 0.37499    | 0.37499    | 0.37499    |   0.0 |  0.37
Other   |            | 0.05832    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2947.00 ave        2947 max        2947 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      116282.0 ave      116282 max      116282 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116282
Ave neighs/atom = 58.141000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.242068294891, Press = 2.26739206808488
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -8017.0629   -8017.0629   -8107.6927   -8107.6927    350.74693    350.74693    24087.595    24087.595    2159.2846    2159.2846 
   23000   -8022.9995   -8022.9995   -8109.6861   -8109.6861    335.48634    335.48634    24078.875    24078.875    2400.6034    2400.6034 
Loop time of 98.6374 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.876 ns/day, 27.399 hours/ns, 10.138 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 98.14      | 98.14      | 98.14      |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074355   | 0.074355   | 0.074355   |   0.0 |  0.08
Output  | 0.00015454 | 0.00015454 | 0.00015454 |   0.0 |  0.00
Modify  | 0.36618    | 0.36618    | 0.36618    |   0.0 |  0.37
Other   |            | 0.05717    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2946.00 ave        2946 max        2946 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      116272.0 ave      116272 max      116272 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116272
Ave neighs/atom = 58.136000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.302629635277, Press = 3.37169370613194
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -8022.9995   -8022.9995   -8109.6861   -8109.6861    335.48634    335.48634    24078.875    24078.875    2400.6034    2400.6034 
   24000   -8019.2037   -8019.2037   -8105.5226   -8105.5226    334.06285    334.06285    24092.431    24092.431    1770.0304    1770.0304 
Loop time of 98.8695 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.874 ns/day, 27.464 hours/ns, 10.114 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 98.37      | 98.37      | 98.37      |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075924   | 0.075924   | 0.075924   |   0.0 |  0.08
Output  | 0.00015428 | 0.00015428 | 0.00015428 |   0.0 |  0.00
Modify  | 0.36633    | 0.36633    | 0.36633    |   0.0 |  0.37
Other   |            | 0.05707    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2949.00 ave        2949 max        2949 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      116284.0 ave      116284 max      116284 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116284
Ave neighs/atom = 58.142000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.443374455626, Press = 4.18067345850571
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -8019.2037   -8019.2037   -8105.5226   -8105.5226    334.06285    334.06285    24092.431    24092.431    1770.0304    1770.0304 
   25000   -8022.4168   -8022.4168    -8107.922    -8107.922    330.91399    330.91399    24100.301    24100.301    940.33011    940.33011 
Loop time of 99.2842 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.870 ns/day, 27.579 hours/ns, 10.072 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 98.782     | 98.782     | 98.782     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076526   | 0.076526   | 0.076526   |   0.0 |  0.08
Output  | 0.00015364 | 0.00015364 | 0.00015364 |   0.0 |  0.00
Modify  | 0.36896    | 0.36896    | 0.36896    |   0.0 |  0.37
Other   |            | 0.05681    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2952.00 ave        2952 max        2952 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      116266.0 ave      116266 max      116266 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116266
Ave neighs/atom = 58.133000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.372303906933, Press = 4.06884387912905
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -8022.4168   -8022.4168    -8107.922    -8107.922    330.91399    330.91399    24100.301    24100.301    940.33011    940.33011 
   26000   -8022.0437   -8022.0437   -8108.1415   -8108.1415    333.20771    333.20771    24113.049    24113.049   -134.30513   -134.30513 
Loop time of 99.5564 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.868 ns/day, 27.655 hours/ns, 10.045 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 99.055     | 99.055     | 99.055     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075311   | 0.075311   | 0.075311   |   0.0 |  0.08
Output  | 0.00015152 | 0.00015152 | 0.00015152 |   0.0 |  0.00
Modify  | 0.36859    | 0.36859    | 0.36859    |   0.0 |  0.37
Other   |            | 0.05697    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2946.00 ave        2946 max        2946 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      116262.0 ave      116262 max      116262 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116262
Ave neighs/atom = 58.131000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.280492944043, Press = 2.95544941698964
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -8022.0437   -8022.0437   -8108.1415   -8108.1415    333.20771    333.20771    24113.049    24113.049   -134.30513   -134.30513 
   27000   -8021.9522   -8021.9522   -8108.3554   -8108.3554    334.38946    334.38946     24120.18     24120.18    -641.4889    -641.4889 
Loop time of 99.4527 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.869 ns/day, 27.626 hours/ns, 10.055 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 98.951     | 98.951     | 98.951     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075625   | 0.075625   | 0.075625   |   0.0 |  0.08
Output  | 0.00015594 | 0.00015594 | 0.00015594 |   0.0 |  0.00
Modify  | 0.36882    | 0.36882    | 0.36882    |   0.0 |  0.37
Other   |            | 0.05753    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2951.00 ave        2951 max        2951 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      116244.0 ave      116244 max      116244 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116244
Ave neighs/atom = 58.122000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.137027387028, Press = 2.61392089643819
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -8021.9522   -8021.9522   -8108.3554   -8108.3554    334.38946    334.38946     24120.18     24120.18    -641.4889    -641.4889 
   28000   -8020.7031   -8020.7031   -8108.2316   -8108.2316    338.74471    338.74471    24131.191    24131.191   -1490.0126   -1490.0126 
Loop time of 99.6698 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.867 ns/day, 27.686 hours/ns, 10.033 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 99.168     | 99.168     | 99.168     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075784   | 0.075784   | 0.075784   |   0.0 |  0.08
Output  | 0.00019063 | 0.00019063 | 0.00019063 |   0.0 |  0.00
Modify  | 0.36802    | 0.36802    | 0.36802    |   0.0 |  0.37
Other   |            | 0.0575     |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2942.00 ave        2942 max        2942 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      116224.0 ave      116224 max      116224 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116224
Ave neighs/atom = 58.112000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.092277693877, Press = 1.78924973417319
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -8020.7031   -8020.7031   -8108.2316   -8108.2316    338.74471    338.74471    24131.191    24131.191   -1490.0126   -1490.0126 
   29000   -8025.5794   -8025.5794   -8108.6925   -8108.6925    321.65614    321.65614     24146.31     24146.31   -2821.2509   -2821.2509 
Loop time of 101.466 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.852 ns/day, 28.185 hours/ns, 9.855 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 100.95     | 100.95     | 100.95     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07706    | 0.07706    | 0.07706    |   0.0 |  0.08
Output  | 0.0001525  | 0.0001525  | 0.0001525  |   0.0 |  0.00
Modify  | 0.38205    | 0.38205    | 0.38205    |   0.0 |  0.38
Other   |            | 0.05858    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2943.00 ave        2943 max        2943 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      116236.0 ave      116236 max      116236 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116236
Ave neighs/atom = 58.118000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.959000787195, Press = 1.94618993871289
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -8025.5794   -8025.5794   -8108.6925   -8108.6925    321.65614    321.65614     24146.31     24146.31   -2821.2509   -2821.2509 
   30000   -8022.2905   -8022.2905   -8108.9695   -8108.9695    335.45702    335.45702    24170.272    24170.272   -4600.0143   -4600.0143 
Loop time of 99.975 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.864 ns/day, 27.771 hours/ns, 10.003 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 99.466     | 99.466     | 99.466     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076831   | 0.076831   | 0.076831   |   0.0 |  0.08
Output  | 0.00015685 | 0.00015685 | 0.00015685 |   0.0 |  0.00
Modify  | 0.37418    | 0.37418    | 0.37418    |   0.0 |  0.37
Other   |            | 0.0583     |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2949.00 ave        2949 max        2949 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      116238.0 ave      116238 max      116238 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116238
Ave neighs/atom = 58.119000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.962897967383, Press = 0.998745197949115
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -8022.2905   -8022.2905   -8108.9695   -8108.9695    335.45702    335.45702    24170.272    24170.272   -4600.0143   -4600.0143 
   31000   -8020.0011   -8020.0011   -8107.1083   -8107.1083     337.1139     337.1139    24149.192    24149.192    -2713.793    -2713.793 
Loop time of 100.583 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.859 ns/day, 27.940 hours/ns, 9.942 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 100.08     | 100.08     | 100.08     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076057   | 0.076057   | 0.076057   |   0.0 |  0.08
Output  | 0.00015231 | 0.00015231 | 0.00015231 |   0.0 |  0.00
Modify  | 0.37198    | 0.37198    | 0.37198    |   0.0 |  0.37
Other   |            | 0.05762    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2945.00 ave        2945 max        2945 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      116222.0 ave      116222 max      116222 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116222
Ave neighs/atom = 58.111000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
24111.9436902163

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0