# 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 3.082927376031875*${_u_distance}
variable latticeconst_converted equal 3.082927376031875*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.08292737603188
Lattice spacing in x,y,z = 3.0829274 3.0829274 3.0829274
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 (30.829274 30.829274 30.829274)
  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 (30.829274 30.829274 30.829274)
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 95.94*${_u_mass}
variable mass_converted equal 95.94*1

kim_interactions Mo

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

kim interactions Mo
#=== BEGIN kim interactions ==================================
pair_style kim Tersoff_LAMMPS_ZhangNguyen_2021_MoSe__MO_152208847456_001
pair_coeff * * Mo
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 95.94

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 29301.5019875139    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 29301.5019875139/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 29301.5019875139/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 29301.5019875139/(1*1*${_u_distance})
variable      V0_metal equal 29301.5019875139/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 29301.5019875139*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 29301.5019875139 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 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 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  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 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_152208847456_001#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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -12911.614   -12911.614   -12977.026   -12977.026       253.15       253.15    29301.502    29301.502    2384.4714    2384.4714 
    1000   -12910.372   -12910.372   -12976.996   -12976.996    257.84219    257.84219    29426.681    29426.681   -220.79718   -220.79718 
Loop time of 528.916 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.163 ns/day, 146.921 hours/ns, 1.891 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    | 528.7      | 528.7      | 528.7      |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03485    | 0.03485    | 0.03485    |   0.0 |  0.01
Output  | 0.00019666 | 0.00019666 | 0.00019666 |   0.0 |  0.00
Modify  | 0.1594     | 0.1594     | 0.1594     |   0.0 |  0.03
Other   |            | 0.02382    |            |       |  0.00

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128000.0 ave      128000 max      128000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128000
Ave neighs/atom = 64.000000
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -12910.372   -12910.372   -12976.996   -12976.996    257.84219    257.84219    29426.681    29426.681   -220.79718   -220.79718 
    2000   -12908.771   -12908.771   -12973.732   -12973.732    251.40488    251.40488    29437.702    29437.702   -1243.8135   -1243.8135 
Loop time of 556.913 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.155 ns/day, 154.698 hours/ns, 1.796 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    | 556.69     | 556.69     | 556.69     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034931   | 0.034931   | 0.034931   |   0.0 |  0.01
Output  | 0.00010974 | 0.00010974 | 0.00010974 |   0.0 |  0.00
Modify  | 0.16027    | 0.16027    | 0.16027    |   0.0 |  0.03
Other   |            | 0.02349    |            |       |  0.00

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      152814.0 ave      152814 max      152814 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 152814
Ave neighs/atom = 76.407000
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -12908.771   -12908.771   -12973.732   -12973.732    251.40488    251.40488    29437.702    29437.702   -1243.8135   -1243.8135 
    3000   -12907.887   -12907.887   -12972.493   -12972.493    250.03113    250.03113    29419.036    29419.036    2263.7645    2263.7645 
Loop time of 543.491 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.159 ns/day, 150.970 hours/ns, 1.840 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    | 543.28     | 543.28     | 543.28     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034481   | 0.034481   | 0.034481   |   0.0 |  0.01
Output  | 0.00021851 | 0.00021851 | 0.00021851 |   0.0 |  0.00
Modify  | 0.15359    | 0.15359    | 0.15359    |   0.0 |  0.03
Other   |            | 0.02207    |            |       |  0.00

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      151828.0 ave      151828 max      151828 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 151828
Ave neighs/atom = 75.914000
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -12907.887   -12907.887   -12972.493   -12972.493    250.03113    250.03113    29419.036    29419.036    2263.7645    2263.7645 
    4000   -12908.816   -12908.816   -12972.388   -12972.388    246.02914    246.02914    29444.592    29444.592   -1053.7606   -1053.7606 
Loop time of 538.02 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.161 ns/day, 149.450 hours/ns, 1.859 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 537.81     | 537.81     | 537.81     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034653   | 0.034653   | 0.034653   |   0.0 |  0.01
Output  | 0.00011021 | 0.00011021 | 0.00011021 |   0.0 |  0.00
Modify  | 0.15231    | 0.15231    | 0.15231    |   0.0 |  0.03
Other   |            | 0.02209    |            |       |  0.00

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      152696.0 ave      152696 max      152696 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 152696
Ave neighs/atom = 76.348000
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -12908.816   -12908.816   -12972.388   -12972.388    246.02914    246.02914    29444.592    29444.592   -1053.7606   -1053.7606 
    5000   -12907.094   -12907.094   -12971.558   -12971.558    249.48123    249.48123    29480.949    29480.949   -2051.8867   -2051.8867 
Loop time of 521.9 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.166 ns/day, 144.972 hours/ns, 1.916 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    | 521.71     | 521.71     | 521.71     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032859   | 0.032859   | 0.032859   |   0.0 |  0.01
Output  | 9.2011e-05 | 9.2011e-05 | 9.2011e-05 |   0.0 |  0.00
Modify  | 0.14169    | 0.14169    | 0.14169    |   0.0 |  0.03
Other   |            | 0.01884    |            |       |  0.00

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      151716.0 ave      151716 max      151716 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 151716
Ave neighs/atom = 75.858000
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 = 257.29515205445, Press = 21.6264955325738
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -12907.094   -12907.094   -12971.558   -12971.558    249.48123    249.48123    29480.949    29480.949   -2051.8867   -2051.8867 
    6000   -12909.487   -12909.487   -12974.101   -12974.101    250.06179    250.06179    29392.355    29392.355    2985.2147    2985.2147 
Loop time of 531.575 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.163 ns/day, 147.660 hours/ns, 1.881 timesteps/s
99.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 531.37     | 531.37     | 531.37     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033478   | 0.033478   | 0.033478   |   0.0 |  0.01
Output  | 8.9522e-05 | 8.9522e-05 | 8.9522e-05 |   0.0 |  0.00
Modify  | 0.15078    | 0.15078    | 0.15078    |   0.0 |  0.03
Other   |            | 0.01994    |            |       |  0.00

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      151606.0 ave      151606 max      151606 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 151606
Ave neighs/atom = 75.803000
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 = 254.405185421118, Press = -2.98854097815265
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -12909.487   -12909.487   -12974.101   -12974.101    250.06179    250.06179    29392.355    29392.355    2985.2147    2985.2147 
    7000   -12908.805   -12908.805   -12975.264   -12975.264    257.20167    257.20167    29430.903    29430.903    862.52058    862.52058 
Loop time of 525.415 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.164 ns/day, 145.949 hours/ns, 1.903 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    | 525.21     | 525.21     | 525.21     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033449   | 0.033449   | 0.033449   |   0.0 |  0.01
Output  | 8.7152e-05 | 8.7152e-05 | 8.7152e-05 |   0.0 |  0.00
Modify  | 0.14957    | 0.14957    | 0.14957    |   0.0 |  0.03
Other   |            | 0.0198     |            |       |  0.00

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      152066.0 ave      152066 max      152066 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 152066
Ave neighs/atom = 76.033000
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 = 253.881744054948, Press = 40.1911437858242
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -12908.805   -12908.805   -12975.264   -12975.264    257.20167    257.20167    29430.903    29430.903    862.52058    862.52058 
    8000   -12907.974   -12907.974   -12973.758   -12973.758    254.59314    254.59314    29454.707    29454.707   -1099.8705   -1099.8705 
Loop time of 526.195 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.164 ns/day, 146.165 hours/ns, 1.900 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    | 525.99     | 525.99     | 525.99     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033213   | 0.033213   | 0.033213   |   0.0 |  0.01
Output  | 9.2194e-05 | 9.2194e-05 | 9.2194e-05 |   0.0 |  0.00
Modify  | 0.14811    | 0.14811    | 0.14811    |   0.0 |  0.03
Other   |            | 0.01941    |            |       |  0.00

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      151726.0 ave      151726 max      151726 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 151726
Ave neighs/atom = 75.863000
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 = 253.114675147691, Press = 15.583180397975
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -12907.974   -12907.974   -12973.758   -12973.758    254.59314    254.59314    29454.707    29454.707   -1099.8705   -1099.8705 
    9000   -12912.402   -12912.402   -12975.335   -12975.335    243.55975    243.55975    29440.882    29440.882   -334.17808   -334.17808 
Loop time of 524.238 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.165 ns/day, 145.622 hours/ns, 1.908 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    | 524.04     | 524.04     | 524.04     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033097   | 0.033097   | 0.033097   |   0.0 |  0.01
Output  | 8.745e-05  | 8.745e-05  | 8.745e-05  |   0.0 |  0.00
Modify  | 0.14704    | 0.14704    | 0.14704    |   0.0 |  0.03
Other   |            | 0.01907    |            |       |  0.00

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      151558.0 ave      151558 max      151558 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 151558
Ave neighs/atom = 75.779000
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 = 252.729087530194, Press = 6.21871829823997
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -12912.402   -12912.402   -12975.335   -12975.335    243.55975    243.55975    29440.882    29440.882   -334.17808   -334.17808 
   10000   -12909.403   -12909.403   -12974.284   -12974.284    251.09904    251.09904    29427.125    29427.125     1196.024     1196.024 
Loop time of 521.195 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.166 ns/day, 144.776 hours/ns, 1.919 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    | 521        | 521        | 521        |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032938   | 0.032938   | 0.032938   |   0.0 |  0.01
Output  | 0.00010147 | 0.00010147 | 0.00010147 |   0.0 |  0.00
Modify  | 0.14688    | 0.14688    | 0.14688    |   0.0 |  0.03
Other   |            | 0.01933    |            |       |  0.00

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      151658.0 ave      151658 max      151658 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 151658
Ave neighs/atom = 75.829000
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 = 252.812950860513, Press = 7.15891067036169
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -12909.403   -12909.403   -12974.284   -12974.284    251.09904    251.09904    29427.125    29427.125     1196.024     1196.024 
   11000   -12908.139   -12908.139   -12974.226   -12974.226    255.76675    255.76675    29439.603    29439.603   -270.09622   -270.09622 
Loop time of 529.273 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.163 ns/day, 147.020 hours/ns, 1.889 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    | 529.07     | 529.07     | 529.07     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033482   | 0.033482   | 0.033482   |   0.0 |  0.01
Output  | 8.8634e-05 | 8.8634e-05 | 8.8634e-05 |   0.0 |  0.00
Modify  | 0.15122    | 0.15122    | 0.15122    |   0.0 |  0.03
Other   |            | 0.02012    |            |       |  0.00

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      151870.0 ave      151870 max      151870 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 151870
Ave neighs/atom = 75.935000
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 = 252.522286929378, Press = 13.2771035621596
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -12908.139   -12908.139   -12974.226   -12974.226    255.76675    255.76675    29439.603    29439.603   -270.09622   -270.09622 
   12000   -12908.874   -12908.874    -12974.54    -12974.54     254.1335     254.1335    29475.042    29475.042   -2103.0524   -2103.0524 
Loop time of 523.273 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.165 ns/day, 145.354 hours/ns, 1.911 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    | 523.07     | 523.07     | 523.07     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033171   | 0.033171   | 0.033171   |   0.0 |  0.01
Output  | 9.135e-05  | 9.135e-05  | 9.135e-05  |   0.0 |  0.00
Modify  | 0.14756    | 0.14756    | 0.14756    |   0.0 |  0.03
Other   |            | 0.01914    |            |       |  0.00

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      151528.0 ave      151528 max      151528 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 151528
Ave neighs/atom = 75.764000
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 = 252.784360443518, Press = 2.92993460382805
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -12908.874   -12908.874    -12974.54    -12974.54     254.1335     254.1335    29475.042    29475.042   -2103.0524   -2103.0524 
   13000   -12907.351   -12907.351   -12972.856   -12972.856    253.51302    253.51302    29419.143    29419.143    1453.3267    1453.3267 
Loop time of 524.294 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.165 ns/day, 145.637 hours/ns, 1.907 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    | 524.09     | 524.09     | 524.09     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033268   | 0.033268   | 0.033268   |   0.0 |  0.01
Output  | 8.9141e-05 | 8.9141e-05 | 8.9141e-05 |   0.0 |  0.00
Modify  | 0.14911    | 0.14911    | 0.14911    |   0.0 |  0.03
Other   |            | 0.01958    |            |       |  0.00

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      151402.0 ave      151402 max      151402 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 151402
Ave neighs/atom = 75.701000
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 = 252.759097934087, Press = 3.39004493761005
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -12907.351   -12907.351   -12972.856   -12972.856    253.51302    253.51302    29419.143    29419.143    1453.3267    1453.3267 
   14000   -12908.899   -12908.899   -12973.801   -12973.801    251.17818    251.17818    29443.908    29443.908   -35.268022   -35.268022 
Loop time of 522.452 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.165 ns/day, 145.126 hours/ns, 1.914 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    | 522.25     | 522.25     | 522.25     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032889   | 0.032889   | 0.032889   |   0.0 |  0.01
Output  | 9.6879e-05 | 9.6879e-05 | 9.6879e-05 |   0.0 |  0.00
Modify  | 0.14673    | 0.14673    | 0.14673    |   0.0 |  0.03
Other   |            | 0.01898    |            |       |  0.00

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      151938.0 ave      151938 max      151938 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 151938
Ave neighs/atom = 75.969000
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 = 252.729457897976, Press = 7.92157495505713
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -12908.899   -12908.899   -12973.801   -12973.801    251.17818    251.17818    29443.908    29443.908   -35.268022   -35.268022 
   15000   -12905.693   -12905.693   -12973.579   -12973.579     262.7276     262.7276    29487.013    29487.013   -3312.3002   -3312.3002 
Loop time of 535.415 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.161 ns/day, 148.726 hours/ns, 1.868 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    | 535.21     | 535.21     | 535.21     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033883   | 0.033883   | 0.033883   |   0.0 |  0.01
Output  | 0.00010665 | 0.00010665 | 0.00010665 |   0.0 |  0.00
Modify  | 0.15419    | 0.15419    | 0.15419    |   0.0 |  0.03
Other   |            | 0.02047    |            |       |  0.00

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      151576.0 ave      151576 max      151576 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 151576
Ave neighs/atom = 75.788000
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 = 252.860142656144, Press = 1.31273860042315
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -12905.693   -12905.693   -12973.579   -12973.579     262.7276     262.7276    29487.013    29487.013   -3312.3002   -3312.3002 
   16000   -12909.551   -12909.551   -12974.604   -12974.604    251.75951    251.75951     29415.12     29415.12    1818.8158    1818.8158 
Loop time of 523.242 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.165 ns/day, 145.345 hours/ns, 1.911 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    | 523.04     | 523.04     | 523.04     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03326    | 0.03326    | 0.03326    |   0.0 |  0.01
Output  | 9.2224e-05 | 9.2224e-05 | 9.2224e-05 |   0.0 |  0.00
Modify  | 0.14877    | 0.14877    | 0.14877    |   0.0 |  0.03
Other   |            | 0.01967    |            |       |  0.00

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      151308.0 ave      151308 max      151308 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 151308
Ave neighs/atom = 75.654000
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 = 253.013719194411, Press = -0.44651374905693
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -12909.551   -12909.551   -12974.604   -12974.604    251.75951    251.75951     29415.12     29415.12    1818.8158    1818.8158 
   17000    -12907.86    -12907.86   -12973.797   -12973.797     255.1814     255.1814    29433.486    29433.486    970.81872    970.81872 
Loop time of 527.792 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.164 ns/day, 146.609 hours/ns, 1.895 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 527.59     | 527.59     | 527.59     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033384   | 0.033384   | 0.033384   |   0.0 |  0.01
Output  | 8.9954e-05 | 8.9954e-05 | 8.9954e-05 |   0.0 |  0.00
Modify  | 0.14897    | 0.14897    | 0.14897    |   0.0 |  0.03
Other   |            | 0.01991    |            |       |  0.00

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      151874.0 ave      151874 max      151874 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 151874
Ave neighs/atom = 75.937000
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 = 253.043570493715, Press = 4.99491174379424
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000    -12907.86    -12907.86   -12973.797   -12973.797     255.1814     255.1814    29433.486    29433.486    970.81872    970.81872 
   18000   -12909.405   -12909.405   -12972.761   -12972.761    245.19565    245.19565    29433.172    29433.172    394.69888    394.69888 
Loop time of 526.053 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.164 ns/day, 146.126 hours/ns, 1.901 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    | 525.85     | 525.85     | 525.85     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033306   | 0.033306   | 0.033306   |   0.0 |  0.01
Output  | 8.747e-05  | 8.747e-05  | 8.747e-05  |   0.0 |  0.00
Modify  | 0.14901    | 0.14901    | 0.14901    |   0.0 |  0.03
Other   |            | 0.01954    |            |       |  0.00

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      151626.0 ave      151626 max      151626 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 151626
Ave neighs/atom = 75.813000
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 = 253.051938946913, Press = 4.62915137622884
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -12909.405   -12909.405   -12972.761   -12972.761    245.19565    245.19565    29433.172    29433.172    394.69888    394.69888 
   19000   -12908.004   -12908.004   -12974.193   -12974.193     256.1577     256.1577    29465.808    29465.808   -1553.6635   -1553.6635 
Loop time of 528.027 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.164 ns/day, 146.674 hours/ns, 1.894 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    | 527.82     | 527.82     | 527.82     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033846   | 0.033846   | 0.033846   |   0.0 |  0.01
Output  | 9.024e-05  | 9.024e-05  | 9.024e-05  |   0.0 |  0.00
Modify  | 0.15211    | 0.15211    | 0.15211    |   0.0 |  0.03
Other   |            | 0.02056    |            |       |  0.00

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      151774.0 ave      151774 max      151774 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 151774
Ave neighs/atom = 75.887000
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 = 253.111767849435, Press = 1.09254348960488
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -12908.004   -12908.004   -12974.193   -12974.193     256.1577     256.1577    29465.808    29465.808   -1553.6635   -1553.6635 
   20000    -12904.28    -12904.28   -12972.518   -12972.518    264.09113    264.09113    29422.236    29422.236    1631.6529    1631.6529 
Loop time of 522.758 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.165 ns/day, 145.211 hours/ns, 1.913 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    | 522.56     | 522.56     | 522.56     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033513   | 0.033513   | 0.033513   |   0.0 |  0.01
Output  | 8.7141e-05 | 8.7141e-05 | 8.7141e-05 |   0.0 |  0.00
Modify  | 0.1489     | 0.1489     | 0.1489     |   0.0 |  0.03
Other   |            | 0.01958    |            |       |  0.00

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      151374.0 ave      151374 max      151374 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 151374
Ave neighs/atom = 75.687000
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 = 253.130694090782, Press = 1.299876369871
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000    -12904.28    -12904.28   -12972.518   -12972.518    264.09113    264.09113    29422.236    29422.236    1631.6529    1631.6529 
   21000   -12908.962   -12908.962   -12973.578   -12973.578    250.07101    250.07101    29412.994    29412.994    2089.1026    2089.1026 
Loop time of 526.468 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.164 ns/day, 146.241 hours/ns, 1.899 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    | 526.26     | 526.26     | 526.26     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033609   | 0.033609   | 0.033609   |   0.0 |  0.01
Output  | 8.8448e-05 | 8.8448e-05 | 8.8448e-05 |   0.0 |  0.00
Modify  | 0.15023    | 0.15023    | 0.15023    |   0.0 |  0.03
Other   |            | 0.01964    |            |       |  0.00

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      151928.0 ave      151928 max      151928 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 151928
Ave neighs/atom = 75.964000
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 = 253.241676146613, Press = 6.35151284065833
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -12908.962   -12908.962   -12973.578   -12973.578    250.07101    250.07101    29412.994    29412.994    2089.1026    2089.1026 
   22000   -12908.102   -12908.102   -12973.688   -12973.688    253.82696    253.82696    29492.077    29492.077   -3396.3672   -3396.3672 
Loop time of 527.303 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.164 ns/day, 146.473 hours/ns, 1.896 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    | 527.1      | 527.1      | 527.1      |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033691   | 0.033691   | 0.033691   |   0.0 |  0.01
Output  | 0.00010479 | 0.00010479 | 0.00010479 |   0.0 |  0.00
Modify  | 0.1526     | 0.1526     | 0.1526     |   0.0 |  0.03
Other   |            | 0.02076    |            |       |  0.00

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      151986.0 ave      151986 max      151986 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 151986
Ave neighs/atom = 75.993000
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 = 253.3576990677, Press = 3.4342431885974
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -12908.102   -12908.102   -12973.688   -12973.688    253.82696    253.82696    29492.077    29492.077   -3396.3672   -3396.3672 
   23000   -12907.386   -12907.386   -12974.264   -12974.264    258.82329    258.82329    29445.237    29445.237   -473.82405   -473.82405 
Loop time of 524.751 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.165 ns/day, 145.764 hours/ns, 1.906 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    | 524.54     | 524.54     | 524.54     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033579   | 0.033579   | 0.033579   |   0.0 |  0.01
Output  | 8.5799e-05 | 8.5799e-05 | 8.5799e-05 |   0.0 |  0.00
Modify  | 0.1522     | 0.1522     | 0.1522     |   0.0 |  0.03
Other   |            | 0.02039    |            |       |  0.00

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      151074.0 ave      151074 max      151074 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 151074
Ave neighs/atom = 75.537000
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 = 253.317141894913, Press = 1.61575115183255
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -12907.386   -12907.386   -12974.264   -12974.264    258.82329    258.82329    29445.237    29445.237   -473.82405   -473.82405 
   24000   -12908.245   -12908.245   -12974.387   -12974.387    255.97879    255.97879    29441.492    29441.492    138.90609    138.90609 
Loop time of 527.395 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.164 ns/day, 146.498 hours/ns, 1.896 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    | 527.19     | 527.19     | 527.19     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033307   | 0.033307   | 0.033307   |   0.0 |  0.01
Output  | 8.8477e-05 | 8.8477e-05 | 8.8477e-05 |   0.0 |  0.00
Modify  | 0.15038    | 0.15038    | 0.15038    |   0.0 |  0.03
Other   |            | 0.01982    |            |       |  0.00

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      151376.0 ave      151376 max      151376 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 151376
Ave neighs/atom = 75.688000
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 = 253.308987104562, Press = 2.00869196514727
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -12908.245   -12908.245   -12974.387   -12974.387    255.97879    255.97879    29441.492    29441.492    138.90609    138.90609 
   25000   -12909.513   -12909.513   -12974.843   -12974.843    252.83578    252.83578    29438.012    29438.012    143.24439    143.24439 
Loop time of 516.448 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.167 ns/day, 143.458 hours/ns, 1.936 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    | 516.25     | 516.25     | 516.25     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032601   | 0.032601   | 0.032601   |   0.0 |  0.01
Output  | 9.4689e-05 | 9.4689e-05 | 9.4689e-05 |   0.0 |  0.00
Modify  | 0.14556    | 0.14556    | 0.14556    |   0.0 |  0.03
Other   |            | 0.01863    |            |       |  0.00

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      151664.0 ave      151664 max      151664 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 151664
Ave neighs/atom = 75.832000
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 = 253.326994238159, Press = 2.8366106940574
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -12909.513   -12909.513   -12974.843   -12974.843    252.83578    252.83578    29438.012    29438.012    143.24439    143.24439 
   26000    -12908.27    -12908.27   -12973.156   -12973.156    251.11493    251.11493    29470.179    29470.179   -2117.5974   -2117.5974 
Loop time of 513.486 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.168 ns/day, 142.635 hours/ns, 1.947 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    | 513.29     | 513.29     | 513.29     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032425   | 0.032425   | 0.032425   |   0.0 |  0.01
Output  | 0.0001085  | 0.0001085  | 0.0001085  |   0.0 |  0.00
Modify  | 0.14411    | 0.14411    | 0.14411    |   0.0 |  0.03
Other   |            | 0.01854    |            |       |  0.00

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      151652.0 ave      151652 max      151652 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 151652
Ave neighs/atom = 75.826000
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 = 253.309158535882, Press = 1.33990634454973
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000    -12908.27    -12908.27   -12973.156   -12973.156    251.11493    251.11493    29470.179    29470.179   -2117.5974   -2117.5974 
   27000   -12911.236   -12911.236   -12975.453   -12975.453     248.5278     248.5278    29417.145    29417.145    1741.2492    1741.2492 
Loop time of 513.868 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.168 ns/day, 142.741 hours/ns, 1.946 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    | 513.67     | 513.67     | 513.67     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032551   | 0.032551   | 0.032551   |   0.0 |  0.01
Output  | 8.5084e-05 | 8.5084e-05 | 8.5084e-05 |   0.0 |  0.00
Modify  | 0.14422    | 0.14422    | 0.14422    |   0.0 |  0.03
Other   |            | 0.01832    |            |       |  0.00

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      151408.0 ave      151408 max      151408 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 151408
Ave neighs/atom = 75.704000
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_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
29441.456753779

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0